NMPC 1000-Elemicin (10248)
 OpenBabel04122607053D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.6471    0.5532   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.5684   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -2.0576    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.3352    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.6545    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -1.3529    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.9808    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    1.2791   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.0545    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.2615   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.9831   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.2381    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    3.5477   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -2.7198   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -0.2713   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -1.5107    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    0.1779    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -2.3809    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.7290    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754   -1.8660   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -0.7305    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    0.2415    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    0.9998    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    3.6334    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    3.3681   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    4.5141   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -2.0118   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -3.2110   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -3.4814   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736   -0.5680   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    0.6137   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10248

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
15
18
17
7
4
14
3
8
5
10
6
12
16
13
11
9
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.29
12 0.28
13 0.28
14 0.28
15 -0.3
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.36
30 0.15
31 0.15
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000028080000000F

>  <PUBCHEM_MMFF94_ENERGY>
64.6388

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18338518641929600626
10906281 52 18262252091521513296
10967382 1 18337676420080327552
11471102 20 18336542823950793077
116883 192 18124312705813690757
12654215 9 18261105331037427293
12759256 9 18265910235463160377
13140716 1 18050576440787582595
14251717 144 18411980299373560031
14576447 43 18058155293382583735
14648413 74 17973165311997095969
14993402 34 18339367486444448460
15477762 27 18340766031112890919
15490181 7 17111864110818336064
161256 15 18269285568957589630
16945 1 18266757920146856387
193761 8 18048880684772887032
20201158 50 18334575771815815451
20606313 2 18408318912862986099
20645477 70 18265894838538524263
20711985 344 17902518090566512947
21029758 11 18410291453671334248
21501502 16 18194972833563183602
21524375 3 17398394612044812225
21639500 275 18193552492284152973
22289505 5 18262502737781876549
2334 1 18337400335356171235
23402539 116 18340757217502285398
23402655 69 18337659855330366549
23419403 2 17609171850141004908
23526113 38 18186800292583476019
23559900 14 17332558033871735676
25 1 18189053256211653901
2748010 2 18265621982843368602
3060560 45 18270679886681647087
3071541 158 18115306807865845349
3250762 1 17980758243082812904
4072396 5 18262498373683497626
7364860 26 18267303316869846561
81228 2 18117568326953242105

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.71
3.09
0.87
4.65
2.12
0.03
-2.22
0.72
-1.47
0.81
0.1
-0.26
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.224

>  <PUBCHEM_SHAPE_VOLUME>
170.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 999-Eicosanoic acid methyl ester (14259)
 OpenBabel04122607053D

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.9976   -0.7456   -0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.9591    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    4.9184   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564    3.5981   -2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    6.1167   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    3.5510   -2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    6.0437   -4.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    3.6835   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447    6.0478   -4.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    2.5331   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0614    7.3257   -3.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    1.1701   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5905    8.5863   -4.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    1.0911   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846    8.5950   -6.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.2337    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000    8.5890   -6.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    0.0664    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2234    9.7804   -5.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -1.3048    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7361   11.1128   -6.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.4176    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.4327   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941    4.8720   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    5.0611   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    3.4265   -3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    2.7683   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    7.0435   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    6.1994   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    4.3429   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.6217   -3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    6.8744   -4.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    5.1471   -4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    4.6350   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    3.7410   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    5.9110   -5.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8683    5.1811   -3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    2.5170   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.7152    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1525    7.2449   -3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227    7.4219   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.9538   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    0.3836   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9904    9.4673   -4.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029    8.6916   -4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.8647   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.1519   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346    9.4683   -6.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    7.7329   -6.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    2.1692    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.3444    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6949    8.5767   -7.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9346    7.6609   -5.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.0573    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.2495    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2972    9.6840   -5.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1093    9.7682   -4.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -1.5350   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.0865    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8506   11.1469   -7.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3122   11.9345   -5.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6831   11.2892   -5.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.4390   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.1664    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.2761   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
14259

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
238

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl icosanoate

>  <PUBCHEM_IUPAC_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QGBRLVONZXHAKJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.1

>  <PUBCHEM_EXACT_MASS>
326.318480578

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
326.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.318480578

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 998-Eicosanoic acid ethyl ester (29009)
 OpenBabel04122607053D

 68 67  0  0  0  0  0  0  0  0999 V2000
    1.0226   -0.3206    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.1231    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226   -0.9959   -5.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767   -1.8170   -4.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -1.5424   -6.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -1.7883   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -2.9771   -6.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.3635   -3.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -3.0753   -6.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    0.2636   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732   -2.2417   -8.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.5161   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032   -2.6911   -9.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.6006   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989   -4.1357   -9.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.7801   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141   -4.3551   -9.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.4456    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2389   -3.4848  -10.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.6069    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7560   -3.7414  -12.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    0.4997    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2078    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.6928   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.9746   -5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    0.0555   -5.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -2.8559   -4.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062   -1.4417   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862   -0.8775   -7.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.5126   -6.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -2.2275   -5.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -2.4406   -3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -3.3535   -7.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -3.6508   -6.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.2769   -4.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.3759   -4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472   -4.1261   -7.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794   -2.7530   -5.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.3252   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    1.3055   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1643   -2.2907   -8.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337   -1.1808   -7.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.5295   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -0.0488   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -2.0051  -10.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -2.5933   -9.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -1.0902   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.2663   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -4.4241  -10.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -4.8231   -9.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.4491   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.6938   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7112   -5.4120  -10.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9463   -4.1684   -8.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    1.6722    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    2.4112    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3131   -3.6917  -10.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1214   -2.4221  -10.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.3905    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.1059    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8765   -4.7970  -12.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3298   -3.1407  -12.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7016   -3.4753  -12.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.8364    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -0.8210    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.0681   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -0.6557   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.7173   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
29009

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl icosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl icosanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl icosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl icosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YBKSMWBLSBAFBQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
10

>  <PUBCHEM_EXACT_MASS>
340.334130642

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H44O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.334130642

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 997-Eicosane-9-phenyl (16973)
 OpenBabel04122607053D

 72 72  0  0  1  0  0  0  0  0999 V2000
    1.2620   -0.1703    0.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8220    1.2081    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.3336   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    2.4683   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.6378   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    2.8040   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -2.8487   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    2.7808   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.3270    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    4.0200   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -2.5990   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    5.3267   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.5313   -3.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    5.3382   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -2.4310    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.3907    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    5.2579   -2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -3.7789   -4.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    6.4432   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -5.1168   -3.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -3.5949    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -2.5436    2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    7.8159   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -3.6543    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -5.2561   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    7.9784   -4.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.1717    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    1.2514    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.2848    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -0.0387   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.3857   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    3.3235    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.4119   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.4114   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -1.9208   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    3.7805   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    2.1425   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -3.6288   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -3.2894   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    2.6874   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.8855   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    3.8928   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    4.0907    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -3.4059   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -1.6883   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.1586   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    5.5306   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.3589   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -1.6585   -3.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    6.2418   -3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    4.5132   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -2.4245    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.5649    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    5.1867   -4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    4.3304   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -3.6829   -5.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -3.7978   -4.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    6.3140   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    6.4243   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -5.9246   -4.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -5.2694   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -4.4690    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -2.5842    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    8.5881   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    7.9953   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -4.5693    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920   -5.1436   -3.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -6.2460   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -4.5100   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    7.8424   -4.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.9812   -4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    7.2610   -4.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  1  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 17  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 21  1  0  0  0  0
 15 52  1  0  0  0  0
 16 22  2  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 23  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 25  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 24  2  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
16973

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-octyldodecylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosan-9-ylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-9-ylbenzene

>  <PUBCHEM_IUPAC_NAME>
icosan-9-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-9-ylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-octyldodecylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46/c1-3-5-7-9-11-12-13-15-18-22-25(26-23-19-16-20-24-26)21-17-14-10-8-6-4-2/h16,19-20,23-25H,3-15,17-18,21-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KZUKFVROQBTEQY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
12.3

>  <PUBCHEM_EXACT_MASS>
358.359951467

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H46

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(CCCCCCCC)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(CCCCCCCC)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.359951467

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  27  3
15  21  8
16  22  8
21  24  8
22  24  8
9  15  8
9  16  8

$$$$
NMPC 996-Eicosane-7-phenyl (16972)
 OpenBabel04122607053D

 72 72  0  0  1  0  0  0  0  0999 V2000
    1.2701    0.3046   -0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9030   -1.1482   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.6732    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.3081    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.5250    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    2.0151    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -2.5044    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -3.8285    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.3184   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -5.0210    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    3.2218    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -4.8429    3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -4.7810    3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    3.0547    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -6.0432    2.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.1283   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    2.5261   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -7.3266    3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    3.0659    3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -7.3637    5.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    2.1373   -3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    3.5543   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3101   -7.2699    5.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    3.3616   -3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    4.3611    3.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -8.3935    4.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.3148   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -1.2417   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -1.3253   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.4886    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -0.0272    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -3.2336   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.2116    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -3.4668    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -1.8032    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    1.8619    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    2.2580    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2860    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -1.6895    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -3.7248    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -4.0315   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -5.9272    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -5.2062    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    4.0775    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    3.5080    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -5.6624    3.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -3.9408    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -4.6091    4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -3.9132    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    3.8812    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    2.1439    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -5.9167    2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -6.1514    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    0.1984   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    2.7096   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -8.1852    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -7.4687    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    2.9541    2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.2144    3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -8.2948    5.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977   -6.5529    5.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.9698   -3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    4.5154   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746   -7.3066    6.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -6.3030    4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    4.1666   -3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    5.2365    3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    4.4453    4.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    4.3939    4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -9.3698    4.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513   -8.3336    4.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -8.3362    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  1  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 19  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 18  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 21  1  0  0  0  0
 16 54  1  0  0  0  0
 17 22  2  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 25  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 23  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 24  2  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
16972

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hexyltetradecylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosan-7-ylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-7-ylbenzene

>  <PUBCHEM_IUPAC_NAME>
icosan-7-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-7-ylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hexyltetradecylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46/c1-3-5-7-9-10-11-12-13-14-15-18-22-25(21-17-8-6-4-2)26-23-19-16-20-24-26/h16,19-20,23-25H,3-15,17-18,21-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DGROBZZOOZUCTC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
12.3

>  <PUBCHEM_EXACT_MASS>
358.359951467

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H46

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(CCCCCC)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(CCCCCC)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.359951467

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  3  3
16  21  8
17  22  8
21  24  8
22  24  8
9  16  8
9  17  8

$$$$
NMPC 995-Eicosane 4-phenyl (16982)
 OpenBabel04122607053D

 72 72  0  0  1  0  0  0  0  0999 V2000
    1.0526    0.2472   -0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8180   -1.2845   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.9493    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -1.5854    2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -1.6286    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -3.0540    2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.1225    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -3.7490    3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -2.9841    5.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -2.9230    5.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -4.3189    5.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.6943   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -5.1138    6.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -4.4462    7.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.4920    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -4.3411    7.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -5.7071    7.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.0618   -2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    1.9481   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -6.5979    8.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    3.6835    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -5.9904   10.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    0.4414   -3.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.4777   -3.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.7194   -4.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925   -5.6965   10.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    0.4143   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.5214   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -1.8037   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -3.0337    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.7580    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -2.2571    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.6058    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -1.0309    3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -1.1321    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -3.0281    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -3.6410    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -4.7693    3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -3.8770    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.2213    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.6246    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -3.4523    5.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.9681    5.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -2.3145    5.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -2.3962    4.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -4.2223    5.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -4.8838    4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -6.1323    6.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -5.2482    6.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -5.0037    8.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -3.4451    7.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.5958    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    2.5386    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -3.7918    8.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -3.7278    6.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0954   -5.5580    7.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998   -6.2379    6.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -1.0561   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    2.5492   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -7.5579    8.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -6.8321    8.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    3.4283    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    4.4865    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    4.0960   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -6.6902   11.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347   -5.0733   10.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.1665   -4.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    3.4816   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.1240   -5.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870   -6.6012   10.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5871   -5.3294   11.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409   -4.9285    9.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  1  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 21  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 20  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 23  1  0  0  0  0
 18 58  1  0  0  0  0
 19 24  2  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 26  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 67  1  0  0  0  0
 24 25  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
16982

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-propylheptadecylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosan-4-ylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-4-ylbenzene

>  <PUBCHEM_IUPAC_NAME>
icosan-4-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-4-ylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-propylheptadecylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-25(21-4-2)26-23-19-17-20-24-26/h17,19-20,23-25H,3-16,18,21-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RFNYELHDUBVQMR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
12.3

>  <PUBCHEM_EXACT_MASS>
358.359951467

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H46

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(CCC)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(CCC)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.359951467

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  7  3
12  18  8
12  19  8
18  23  8
19  24  8
23  25  8
24  25  8

$$$$
NMPC 994-Eicosane 3-phenyl (16981)
 OpenBabel04122607053D

 72 72  0  0  1  0  0  0  0  0999 V2000
    1.0644   -0.4328    0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8316    1.0948   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    1.7606   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.4285   -2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    1.4379   -2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    2.8507   -2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    3.4391   -4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    2.5762   -5.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    2.5264   -5.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    3.9187   -5.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    4.6095   -6.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    3.8384   -7.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -1.3037   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    3.7513   -8.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.9037    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266    5.1308   -8.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    5.9485   -9.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -2.7590   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    5.3115  -10.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.1234    2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.2095    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3682    5.1007  -10.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.6721    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.7385    3.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.9842    3.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1483    6.4048  -10.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.5808    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.3433    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    1.6122    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.8445   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.5594   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.1370   -3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    0.4787   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.7788   -3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.9955   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    2.8301   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    3.5062   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    4.4585   -4.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    3.5662   -4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    2.9616   -6.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    1.5574   -5.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    1.8542   -5.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    2.0780   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    3.8359   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    4.5522   -4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    5.6333   -6.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    4.7322   -6.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    4.3149   -8.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    2.8250   -7.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.2596   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.9188   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106    3.1603   -8.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    3.1901   -7.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    5.0065   -8.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    5.7015   -7.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    6.9577   -9.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    6.0941   -9.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -3.3737   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -3.1768   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -2.8449   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927    5.9489  -11.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518    4.3509  -10.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.6828    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    0.7559    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5531    4.6288  -11.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7484    4.4020  -10.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -3.6486    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -0.1844    4.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -2.4100    4.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895    7.1094  -11.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2131    6.2209  -10.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0563    6.8773   -9.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  6  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 18  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 22  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 21 24  2  0  0  0  0
 21 64  1  0  0  0  0
 22 26  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 67  1  0  0  0  0
 24 25  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
16981

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyloctadecylbenzene

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosan-3-ylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-3-ylbenzene

>  <PUBCHEM_IUPAC_NAME>
icosan-3-ylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-3-ylbenzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyloctadecylbenzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(4-2)26-23-20-18-21-24-26/h18,20-21,23-25H,3-17,19,22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KPJGRQMPFRXLSD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
12.3

>  <PUBCHEM_EXACT_MASS>
358.359951467

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H46

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(CC)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(CC)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.359951467

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  27  3
15  20  8
15  21  8
20  23  8
21  24  8
23  25  8
24  25  8

$$$$
NMPC 993-Eicosane (8222)
 OpenBabel04122607053D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.2759    0.0149    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    1.2657   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.3178   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    1.4319   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -2.5467    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.5258   -2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.6683    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.5261   -2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.6896    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.7813   -3.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -3.8337    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.9710   -5.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -5.2376    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.7993   -5.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -5.5841    2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.5924   -6.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -5.5435    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    1.8041   -6.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -6.5572    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    2.2607   -7.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    0.0278    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.1073    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.3277   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    2.1305    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -1.3504   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.4082   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    2.4732   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    1.3021   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.4405   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.5402    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    0.8137   -3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.5032   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -3.5766    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.8434    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.3628   -3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.4031   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.7413    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.7379    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    1.7367   -3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    2.6657   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -3.7591    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -3.6975   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.9001   -5.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    2.1334   -5.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -5.9706    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -5.3539    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.9583   -6.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -0.1319   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -6.5891    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -4.9119    3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.2684   -6.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.3179   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -5.7537    3.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -4.5382    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570    1.5391   -6.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    2.6352   -5.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -7.5697    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -6.5364    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -6.3390    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    1.4494   -8.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    3.0985   -8.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.6045   -7.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8222

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icosane

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosane

>  <PUBCHEM_IUPAC_NAME>
icosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
eicosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CBFCDTFDPHXCNY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.4

>  <PUBCHEM_EXACT_MASS>
282.328651340

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H42

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.328651340

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 992-Echinocystic acid (73309)
 OpenBabel04122607053D

 82 86  0  0  1  0  0  0  0  0999 V2000
   -3.0593    1.4301   -2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285   -1.3314   -0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    2.6787    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    1.0812    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    0.8816    0.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5666   -0.5052    0.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1348   -0.4843    0.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6276    0.6000   -0.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8128    0.3549   -0.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    1.7250   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.4432    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.7769   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    0.2844   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.5346    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7373   -1.3566    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    1.9272   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.8075    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6741   -1.9452    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.7904   -0.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7282    1.6974    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.2896    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.2132   -0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4676    0.0416    2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -2.0519    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.0389   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.6188   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.5514   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952   -1.9883   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -0.7734    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.9223   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    1.0552    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    1.5080    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -3.1382    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -2.4787   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.0533   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.1272   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    2.7512   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.3221   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    2.3675   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    2.3293    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.9162    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.0650    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.4073    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    2.6091   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    2.4330    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -2.4275   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   -2.5380    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    2.7917   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.2659    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.7844    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    2.7327    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -2.0037    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -1.6605   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.2074    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.3947    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    1.1223    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -1.7857    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783   -3.1026    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.7299   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.4359   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    0.8313   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -1.3037   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -2.5227   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.5291   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    1.3545   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686   -0.7532    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -0.8587   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    0.4744   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    2.0014   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    0.7945   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    2.0747    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.5652    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    1.1439    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.4942   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775   -4.0361    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -2.8640    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -3.4072    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -3.3328   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -2.7959   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -1.6899   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873   -1.1045   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    3.1466    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 74  1  0  0  0  0
  2 22  1  0  0  0  0
  2 81  1  0  0  0  0
  3 32  1  0  0  0  0
  3 82  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  1  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  1  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  6  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  5  1  1  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  6  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  2  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 22  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  6  0  0  0
 14 26  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  6  0  0  0
 17 27  1  0  0  0  0
 17 32  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  1  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  6  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73309

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
11 -0.28
14 0.14
15 0.14
17 0.06
19 0.28
2 -0.68
21 -0.29
22 0.28
3 -0.65
32 0.66
4 -0.57
52 0.15
74 0.4
8 0.14
81 0.4
82 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 13 30 31 hydrophobe
3 28 33 34 hydrophobe
3 3 4 32 anion
6 14 17 26 27 28 29 rings
6 5 6 7 9 10 12 rings
6 5 6 8 11 15 21 rings
6 7 9 13 18 22 24 rings
6 8 11 14 16 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00011E5D00000001

>  <PUBCHEM_MMFF94_ENERGY>
161.5781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.164

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411419539963969558
11007060 377 18041284360895121280
11545043 162 17561083605061134698
11578080 2 16662032631333705855
117089 54 17974577093861298651
12107183 9 17979357456241274897
12107698 1 17917428774125458857
12166972 35 18342740745121755152
12236239 1 18343023276760413168
12596602 18 18131070441870157352
13224815 77 17240760662064250321
13583140 156 16845573089128927915
13782708 43 17275102846975050990
14068700 675 18059005207480951039
14347332 77 18342736351596720143
14840074 17 17531252750840696439
14856354 85 18130795551056971991
14955137 171 17917710223126838728
15082195 135 17533510173394313596
15183329 4 18113339704718416790
15361156 5 17967828123452346204
15788980 27 17967533441556578060
15799311 1 18339936917466934118
17349148 13 18342740723493437307
17844677 252 17775284988701699640
17857418 61 18335699459571745134
18681886 176 18409163346910495528
19958102 18 18333724741052344374
21033648 29 15267061406718772891
21130935 74 18342455916551182634
21236236 1 18410576184523165251
21267235 1 18333734654643685963
21424621 283 13407612401144036671
21859007 373 13613427800355342059
221357 26 18261106391735892638
22393880 68 18040704840783798620
22950370 63 18410575063552271820
23522609 53 18119559628796060636
23559900 14 18336258059003143141
23569914 152 16668195337809467991
23569943 247 18119811301485373578
24771293 8 18334858359933510428
34797466 226 17346321535553483368
350125 39 18409446994897947841
3633792 109 18187072980220207061
497634 4 18411136935658916565
508706 21 17167863041058331572
5104073 3 18343014476493451338
7495541 125 17917427670055015688
9896288 288 18271539598492038579

>  <PUBCHEM_SHAPE_MULTIPOLES>
676.23
15.67
2.68
1.75
9.59
0.62
-0.05
5.74
3.01
-2.41
-0.04
-0.51
-0.38
-1.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1439.146

>  <PUBCHEM_SHAPE_VOLUME>
371.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 991-E-2-Hexenal (166643343)
 OpenBabel04122607053D
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0325   -0.0620   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.8449   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    2.2608    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.1379    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.3036   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    5.0762   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    6.1391   -0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.0583   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.1840    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    0.3532   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    0.9247   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.3919    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    2.1681    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    2.7307   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    2.7745    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    4.7251   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    4.6118    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <COPYRIGHT>
Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

>  <DATE>
2014-07-18

>  <CAS.NUMBER>
6728-26-3

>  <METHOD>
B3LYP/6-31G*

>  <DIPOLE.MOMENT>
4.0765 debye

>  <ELECTRONIC.ENERGY>
-309.861606648 hartree

>  <IR.FREQUENCIES>
"Frequency (cm-1)"   "Intensity (km/mol)"
55.6666  2.3191
86.4065  1.1392
136.3738  1.1635
175.7350  4.0865
235.7718  5.6054
253.9726  0.2850
306.7894  1.0331
381.3973  2.5183
496.3075  4.2648
574.9568  6.9566
755.4738  4.2711
817.9788  0.8567
891.7926  5.7287
913.2927  1.0061
1009.9657  22.3159
1029.7666  5.9007
1041.9802  5.2618
1057.1561  23.0190
1116.0656  33.5286
1120.3285  6.4170
1183.5267  49.1731
1251.6412  0.7909
1296.2888  0.2628
1319.6574  5.0166
1344.4764  4.2175
1347.4354  0.9037
1401.8411  2.7824
1441.5068  0.3276
1443.3329  1.5586
1506.7121  3.4477
1522.8736  0.5958
1530.0725  6.6696
1538.7872  4.1979
1715.5053  50.0329
1797.6088  297.6922
2888.7950  115.4655
3014.2172  15.0436
3038.4215  23.2683
3046.1234  33.2950
3066.0273  8.1460
3083.1687  15.3140
3112.9562  51.7195
3118.8402  34.6407
3128.5233  27.3810
3186.6324  7.4216

>  <ROTATIONAL.CONSTANTS>
13.85303 GHz
0.79961 GHz
0.79572 GHz

>  <SOFTWARE>
Gaussian 09, Revision D.01

>  <CONTRIBUTOR>
Ethan Ho

$$$$
NMPC 990-Durenol (10694)
 OpenBabel04122607053D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0003    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.4501   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.4499    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.9447   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.9450   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.1475    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.6422   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.2016   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.2009    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.7148    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -1.7152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.7297   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    1.8249    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    1.8388   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    0.5739   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.9717   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    2.2869    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.9376    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.4911    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.4964   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.7957    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.4746   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.4976    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -2.7964   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    2.8711    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10694

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.14
12 0.15
2 -0.14
25 0.45
3 -0.14
4 -0.14
5 -0.14
6 0.08
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
000029C600000001

>  <PUBCHEM_MMFF94_ENERGY>
33.3024

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265334095696854253
12423570 1 12389784590889043107
12524768 44 18341055103353738415
13380535 21 18338812164036433700
16945 1 18410855468718213317
18185500 45 18410856598299867455
193761 8 18410856559639789572
21040471 1 18410573980883020000
21501502 16 18410855464428579239
2334 1 18410574015216449570
23402655 69 18341033200049171023
23552423 10 18333171669607683846
23559900 14 18198347248320039318
241688 4 18409729530156613426
2748010 2 18411418410087013926
528886 8 18411413973396190754
53812653 166 18271523212068548104
66348 1 18411700967390052364

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.48
2.42
0.61
0
0.33
0
-0.54
0
0
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457.623

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 989-d-Selinene (520383)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.9213   -1.0470   -0.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2959   -1.4317    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.6553    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    0.4782   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.6592   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -1.2820    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.3276   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.8427    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -1.6410   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.1530    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    0.9331   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    0.6654   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    2.8358   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.1352   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.6157    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.5087    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -1.2272    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.3037    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -2.7488    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -0.9146   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -0.9484    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -1.5005    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.9417   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    1.3550   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    1.1415    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -2.7271   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -1.4524   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -1.2155   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    1.9605   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.7133   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    3.2542    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    3.2259    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    3.2244   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -1.1705   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.1527   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    0.3190   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    1.0898    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -0.4047    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    1.1578    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  6  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520383

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
3
1
6
2
7
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.28
11 -0.15
12 0.14
13 0.14
29 0.15
4 -0.14
6 0.14
7 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
6 1 2 4 5 7 8 rings
6 1 3 4 6 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F0BF00000004

>  <PUBCHEM_MMFF94_ENERGY>
25.4444

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341611477886283294
10608611 8 18334010639918845805
10967382 1 18408322168411123880
10980938 120 18410007728368611040
11132069 177 18410283714340200738
11471102 20 18408599249399004828
12251169 10 18408888446732149617
124424 183 18040712545902341002
12491281 212 18202006542463439307
12654215 9 18042113272081509573
13134695 92 18263913376392136132
13140716 1 18264209282379944120
13380535 21 18189066450018864840
13380535 76 18410008870561152795
13581323 91 17095531698927189803
13897977 150 18336827601509590377
14144814 61 18410012113403762833
14251717 144 18411409614162627957
14344429 50 18261120638168962438
14648413 74 18263084490759338448
14911166 2 18407761417581288998
14993402 34 18272367572995981878
15219456 202 18262241122069122051
15775835 57 18409453621673867396
16945 1 18335415759933791954
18186145 218 18410857650809461117
200 152 18201992257908563151
20201158 50 18410011009428440426
20511035 2 18192438686799383644
20606313 2 18410289186002039204
20645477 70 18337944594181834151
21501502 16 18265054806626485666
21524375 3 18267861877007975677
21639500 275 18339067289642277069
22094290 62 18337669819021769520
22892500 29 18115009857984427677
2334 1 18047756184751043720
23402539 116 18198050396458016718
23402655 69 18340759360970567301
23419403 2 14366040679216493314
23493267 7 16298382410262548073
23557571 272 15841551843234209129
23559900 14 18267317585621941220
25 1 18335141985654016872
2748010 2 18119536680542184652
3060560 45 18202563960451602142
474 4 18411983589487417881
528886 8 18411414025194378138
53812653 166 18334016103153877490
63268167 104 18408603647461301361
69090 78 18411133658498811583
7364860 26 18341049700670151232
74978 22 18410013281471258947
77492 1 17917707994228410633

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.02
2.16
1.04
3.69
0.78
0.15
1.04
-0.09
-1.48
-0.03
0.61
-0.32
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.867

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 988-Dodecyl acrylate (75084)
 OpenBabel04122607053D

 45 44  0  0  0  0  0  0  0  0999 V2000
    5.2599   -0.4258   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    1.4056    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -0.4507    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    0.3684    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.4135    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.4362    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.4060    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    0.4335    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.4572    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912   -0.3779    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -0.4108   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    0.4862   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    0.4246   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9103   -0.3621   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    0.2008   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243   -0.8368   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -0.4835   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -1.1040   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -1.1052    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    0.9828   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.0689    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    1.0764   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    1.0585    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -1.1589   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -1.0174    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.0610   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -1.0595    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.0520   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    1.1221    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.0957    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    1.1193   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3699   -1.0786   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377   -0.9848    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.0962    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -1.0487   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6626    1.2152    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393    1.0513   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.0777   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    1.0466    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9638   -0.9121    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983    0.2734   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9406   -1.0852   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -1.8816   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846   -1.2459   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    0.5524   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75084

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
12
41
67
50
35
70
22
15
29
5
28
65
9
51
23
48
38
44
71
49
40
19
24
43
57
7
39
34
6
11
42
3
66
37
16
31
61
26
58
64
69
33
18
53
60
14
2
45
27
36
47
13
21
62
10
8
52
59
17
25
4
55
54
32
56
68
63
20
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.28
15 0.71
16 -0.14
17 -0.3
2 -0.57
43 0.15
44 0.15
45 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001254C00000001

>  <PUBCHEM_MMFF94_ENERGY>
6.6818

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18201442498100310475
14123256 10 17917993871535900779
14202775 3 18411705387529747831
14251764 18 17346604062617586675
14251764 46 16630807707721248638
14428016 248 12612757891244580655
15510794 2 18259708900242637251
16120349 18 18409447024520166028
18006028 8 17632577149961412049
20621476 8 18113053831246568463
21150785 3 17275105029192521871
21315763 28 18412545405332089576
22224240 67 17385442137578639379
232437 2 18410293614630493843
23521765 1 18341894090834051079
23581129 1 18409449184756262279
246663 6 18335423460641341991
28498 318 18409729539168631894
33684 2 18412544306078606307
4325135 7 18412825780728256559
5283156 175 17989489610932065414
67123 10 18410856572535240973
8209 1 18410575084663078914

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
34.77
0.89
0.61
16.95
0.09
0
-2.37
0.63
-0.68
0
0.07
-0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.051

>  <PUBCHEM_SHAPE_VOLUME>
214.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 987-Dodecanoic acid, methyl ester (8139)
 OpenBabel04122607053D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -6.4238   -0.6992   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.3857   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.4047    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.5018    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.3640    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.3184    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.4888    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.5845    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006   -0.3398   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.2403   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    0.5124   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -0.6336    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.3041   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    0.1646    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7166   -0.0879   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.0451    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    1.0720   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -1.1769   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.1271    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.9996    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.0442   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    0.9266   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    1.0104    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.1476   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.1383    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -1.2635   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -1.2057    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -0.9465   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.0398    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.8565   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.9361    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.1286    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    1.2024   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.2353    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -1.3067   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -0.9066   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7209   -0.9779    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    0.3562   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4671   -0.8822   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8075    0.5166   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8886    0.5233    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8139

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
26
4
62
20
61
74
40
15
13
36
34
79
2
56
28
43
78
12
55
52
7
16
73
37
49
9
25
82
51
60
6
5
69
18
21
35
31
22
32
14
3
71
63
47
68
30
8
46
76
42
72
19
33
38
57
53
58
10
27
48
64
67
81
41
59
11
29
44
24
70
50
54
39
45
77
23
75
80
65
66

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001FCB00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.5839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18113059346591328945
12091667 2 18413108368665940627
13533116 47 16878212088169240712
14123256 10 16343986905544910974
14251764 18 18186517696488126650
14251764 46 18335420167002773695
17834076 25 18410292514469714278
18006028 8 16630527332451481504
20281389 69 18187362134045028820
20621476 8 18040150704382745966
21150785 3 17418374696594168590
21315763 28 18410573998316239708
22224240 67 15430036578281568480
23402539 116 18202559596727756333
23521765 1 18342176669981373154
28498 318 18343865494515036166
33684 2 18410855460128174794
42788 4 18410855464428410345
4325135 7 18186519908042836815
57583515 80 18334579048791213072
59567204 34 18201440217442132321
8209 1 18410855464428403846

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
26.48
0.88
0.61
11.91
0.09
0
0.21
-1.18
-0.44
0
0.08
-0.01
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.187

>  <PUBCHEM_SHAPE_VOLUME>
190.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 986-Dodecanoic acid, ethyl ester (7800)
 OpenBabel04122607053D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.8873   -0.5033   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    1.5608   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.4224    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -0.4583    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.3742    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.3868    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    0.4499   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.4894    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -0.4071   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.3611   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    0.4184   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.4851    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959   -0.4256   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.3389    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672    0.1333   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2460   -0.9286   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    1.0843    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    1.0693   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -1.1548   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.0618    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -1.0745   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.9892    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    0.9729   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.0995    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    1.0886   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.1193    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.1893   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -1.0890    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -1.0350   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -1.0872    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.0772    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.9557   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    1.0556    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    1.0881   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -1.1785   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -1.0647    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246   -1.0505   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503   -1.0801    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    0.2165   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    0.7332   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011    0.7844    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1147   -1.5988   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1892   -1.5487    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2398   -0.4758   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7800

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
37
9
36
50
49
38
26
17
48
19
67
31
3
12
43
27
15
13
42
32
63
35
23
39
53
46
57
62
69
7
51
56
55
33
54
45
28
41
6
14
2
65
60
47
8
61
4
21
40
10
20
44
30
5
24
59
25
18
64
16
68
34
52
58
11
66
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001E7800000001

>  <PUBCHEM_MMFF94_ENERGY>
0.3066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 16732707155976857705
11638347 137 15698005115966207182
12091667 2 18412545414158998235
13533116 47 16443614724138745200
14123256 10 18409449184851305270
14202775 3 18411142437291522326
14251764 18 18113615677150814674
14251764 46 17748827414643232019
16120349 18 17822575005957471756
17834076 25 18410011035203304576
18006028 8 16988843878471951296
20621476 8 17821726126908506230
21095086 128 18411980264945308374
21150785 3 18410856568229737163
21315763 28 18410292514855160948
22224240 67 16008749126108984666
232437 2 18411982464279813198
23521765 1 18342176670002446186
246663 6 17704075100748424735
33684 2 18408040710925570690
42788 4 18410855460297083816
4325135 7 18259984876932734439
59567204 34 18200877263188507897
67123 10 18410575101842948102
8209 1 18410573989446418438

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
29.74
0.92
0.61
14.72
0.12
0
-3.28
-1.47
-0.75
-0.01
0.07
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.985

>  <PUBCHEM_SHAPE_VOLUME>
203.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 985-Dodecane, 4,6-dimethyl (545627)
 OpenBabel04122607053D

 44 43  0  0  1  0  0  0  0  0999 V2000
   -1.1605    1.5031    0.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6914    0.7274   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.3147   -0.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0651    2.5180    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -1.4232    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.9370   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    2.2533    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    0.8552    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.9709   -1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.2684    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    0.3785   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.6940    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -3.3006    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -1.2006   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.7984    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    0.2337   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    1.4569   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.1817    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    3.2809   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    3.0472    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -2.0973    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -0.9781    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    1.5487   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    2.7686   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.5604    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    2.8588    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    2.9216    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.0058    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.2479    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -0.2233   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -1.7569   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -1.4043   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.6283   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -2.7990   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.0230   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    1.2297   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -1.5375    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -0.2873    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -3.8760    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -3.9992    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.8167    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.6451   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -0.3869   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -1.9652    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  1  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
545627

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
205
95
67
104
111
175
210
69
233
247
103
119
49
23
266
215
251
232
173
257
147
263
12
174
265
190
258
60
207
148
236
18
243
216
136
132
157
36
47
9
102
112
189
75
126
64
42
46
179
267
283
133
135
92
153
156
193
241
268
35
40
206
128
270
260
254
218
271
149
53
24
145
140
280
168
165
57
208
279
248
272
246
113
214
32
164
196
90
22
244
34
73
63
41
182
171
86
252
225
93
154
45
238
10
202
200
235
55
37
146
139
130
43
250
20
131
2
54
68
163
109
209
177
255
1
13
159
240
134
98
39
28
184
281
8
59
89
143
166
16
6
191
72
151
120
94
115
186
234
91
197
123
199
61
26
77
212
19
79
4
122
227
229
269
106
84
278
221
51
185
262
76
277
201
187
100
180
195
158
85
44
11
217
129
88
27
127
142
29
237
282
101
274
38
239
3
228
105
117
150
172
108
219
78
170
203
213
198
71
14
226
110
261
17
256
83
275
97
144
137
114
176
231
87
56
259
181
118
15
52
276
5
264
160
224
273
70
245
138
25
242
96
155
183
82
162
253
33
74
220
161
223
99
30
121
188
141
167
116
152
58
211
178
48
21
230
169
66
107
222
62
31
194
80
124
204
81
50
249
192
125
65

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 7 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008535B00000007

>  <PUBCHEM_MMFF94_ENERGY>
8.0089

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17843955077909839616
11458722 379 18336264544482920326
12757275 245 18410299073581120548
1420 336 18335702801288598586
14251705 54 17831585649248339610
14251745 187 18270959029987072322
14916288 52 18120661489754759138
15880784 105 16916779721750342574
167882 2 17253424600786175589
17977361 122 18337106761567480906
20711983 138 18341893047310180409
20832881 197 18270675489431421791
21634736 98 18260555567208383844
23402539 116 18343013380865561126
23526113 38 17980737631650966493
23559900 14 18266170824584252792
23728640 28 18272377429761140913
598444 67 18043528528710494995
7062679 117 18410581657081380486
8809292 202 18409168839762301318

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
7.22
3.46
1.17
10.66
1.03
0.14
2.99
1.59
-1.49
-1.23
-0.99
0.15
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.738

>  <PUBCHEM_SHAPE_VOLUME>
188.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 984-Dodecane, 2,6,11-trimethyl- (35768)
 OpenBabel04122607053D

 47 46  0  0  1  0  0  0  0  0999 V2000
   -0.8024   -2.5457   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4683   -1.8837    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.5630   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.9636   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.5179    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -0.2929    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.4364   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    0.6090   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -3.3874    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.5554    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    1.2571   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    2.3571    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    2.4964   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    0.2223    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.2207    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -3.2357   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -1.3103    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.6740    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -2.1461   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -1.0607   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.5448   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.1728   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.0382    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.0050    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.2879    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -1.0785    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.8855   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -0.1390   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    0.0155   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.3922   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -3.8644    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.7853    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -4.1816    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    1.0975    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    1.8325   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    3.2436    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    1.7757    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    2.6978    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    3.0062   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636    1.9390   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    3.2586    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594   -0.5329   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    0.7090    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -0.2868    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.7919    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    2.9392    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.7002    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
35768

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
68
34
4
59
10
49
70
39
57
14
63
67
58
19
17
1
54
25
46
44
69
29
3
21
40
48
42
51
5
61
36
30
60
13
32
71
62
53
31
22
52
64
72
6
24
20
27
12
56
8
50
38
41
33
28
15
16
37
43
47
66
11
26
35
45
23
55
65
18
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 10 12 13 hydrophobe
3 11 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00008BB800000002

>  <PUBCHEM_MMFF94_ENERGY>
13.451

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341894052638716573
12107183 9 18261944143083711378
122479 349 18410857676547850374
14123250 116 17702399367945572129
14123255 352 18411418401549956732
14123255 52 18410293575516598973
14251732 17 18343865516005801118
14251764 38 18124870416076614888
14251764 75 18269848514590410865
14774955 27 18264765451239569869
15534591 1 18411417327987760231
1741750 31 18410295826005953294
17834072 32 18412263925976022081
1798214 55 18410014299563377845
20398071 114 18270672190106118488
20621476 13 17543340562770874877
20621476 66 18408891741747863508
20645477 56 18199482106584298406
20671657 1 18050010982979968103
21401589 2 18412833494832347001
21524375 3 18339921498661026431
22182937 141 18339931505728636633
23557571 272 18268442402268291926
23559900 14 18202286879949296630
27216 239 18261680362928979323
351380 3 9655568617347003045
4028521 119 18202003235048626833
474 4 18192429667621425539
59124914 9 18338517426585861056
6328613 192 18335428993662234044
8199 26 18412263908922350693
9981440 41 18411415128727381547

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.84
3.72
0.96
7.56
1.42
-0.03
-10.61
0.25
-3.41
-0.98
-0.08
-0.02
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.516

>  <PUBCHEM_SHAPE_VOLUME>
201.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_983_CID_19773
 OpenBabel04122607053D

 47 46  0  0  1  0  0  0  0  0999 V2000
   -0.7183    2.4929   -0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4510    1.8830    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.3996   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    0.9836   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    0.4750    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.4948    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -0.4180   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2767   -0.5221   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    3.4237    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -1.4713    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.7706    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.6760   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -2.2100    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845   -2.4830   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044   -1.6016   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.0954   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    1.3221    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499    2.7054    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.7848   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    1.9047   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    1.5358   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    0.1287   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -0.0801    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    1.3399    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    1.0984    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.0272    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.1569   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    0.0152   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -1.1106   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    4.2738    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.9163    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    3.8237    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -0.8750    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -1.3093    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    0.1584    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -2.2782   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -1.4279   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -2.3032   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -1.5425    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.6838    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -2.9966    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -3.1286   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -3.1203    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -1.9688   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   -1.6878    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -1.1364   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -2.6168   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19773

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
4
115
209
149
23
312
226
28
243
39
109
240
12
93
229
294
192
295
177
40
277
215
10
27
304
57
135
30
33
250
78
120
110
3
267
84
59
314
300
221
29
31
138
126
248
282
217
168
164
15
96
55
104
159
125
14
117
178
74
75
9
271
86
256
169
197
268
141
246
134
152
211
122
144
151
308
237
274
166
194
85
63
297
106
232
238
259
140
242
102
270
157
195
298
280
38
124
180
13
77
50
154
264
198
230
99
36
11
54
51
37
107
244
174
188
148
176
94
143
47
127
286
160
65
118
183
196
214
233
21
207
108
290
16
43
68
142
171
187
105
257
299
69
131
165
42
66
114
231
234
220
2
258
170
139
199
116
91
82
41
284
111
285
251
161
186
200
48
1
235
83
128
101
155
153
190
5
261
189
313
81
137
182
228
25
247
53
113
266
100
254
98
52
179
303
92
61
249
95
20
283
167
305
301
262
32
175
156
136
291
260
145
103
76
49
213
70
218
6
58
64
45
35
245
112
273
19
310
205
263
278
26
206
79
7
222
276
130
239
62
287
121
181
123
162
129
60
292
72
46
119
80
281
89
255
133
307
224
87
236
173
147
216
265
204
132
90
34
184
223
252
73
306
22
289
191
225
163
67
288
208
44
193
210
219
227
253
71
241
18
279
172
150
56
24
158
202
272
17
212
97
146
275
88
311
203
185
201
293
296
309
269
302

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 15 hydrophobe
1 9 hydrophobe
3 10 13 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00004D3D00000008

>  <PUBCHEM_MMFF94_ENERGY>
14.0259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18337397131474247967
12596602 18 15554439738621409575
12757275 245 18336265626635161984
13103583 49 17917446344847125571
13533116 47 17979358887483943931
13631057 29 18408882915505492202
13955234 65 17620760922189469769
14251731 5 18409729607682386723
14251732 14 18270137751115474294
14251740 79 17967816007381376298
14866123 147 18338519634694774225
15352361 1 18409729594723911087
17859628 70 17615697666663808571
20261772 1 18060414746659133438
20281475 54 18409453617416213109
20374829 77 18335134302305833359
20388580 30 18187929555127925421
20403669 9 18409450310249229615
20621476 21 17987248742201137054
20621476 91 18337936957787926490
20645477 70 17974559510300780079
20871998 22 18266735960311939785
21054139 6 18040998394111034930
21665056 4 17761775061677278637
21728266 224 18041827421124020370
221490 88 18342173341851457600
23403322 49 18334853922371755335
23557571 272 18340207392963477054
23559900 14 18337941338401964304
329604 57 18334861640897277038
3421961 26 18196933486070725001
4416823 128 18409447024640984997
4921388 177 18266460893362884380
5104073 3 18200866263628517696
5207 123 18338230574758514847
5365585 94 18334305227483939674
59345606 119 18336544928690483438
7062679 117 18334862680474567270
7062679 13 18409162208327846410
77188 2 18339922740049447865
9709674 26 18127691522304843494

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.97
3.58
0.96
8.42
1.83
0.04
-11.76
0.24
-3.34
0.45
-0.24
-0.13
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.17

>  <PUBCHEM_SHAPE_VOLUME>
201.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 982-Dodecane 6-phenyl (17629)
 OpenBabel04122607053D

 48 48  0  0  1  0  0  0  0  0999 V2000
    0.3946    0.5746   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9026    1.1420    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    1.2781    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.6452   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.9205   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -0.9385   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    1.2643    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.6749    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.7928   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    1.3452   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -1.5689    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -1.6956   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    1.4020    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    2.0814    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.9563    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -3.0830   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2819    0.8343   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -3.7133    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    0.8222   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    0.9664    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    2.2354    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    1.0242    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.3649    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    0.8789   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.4437   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.1323   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -0.1497   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.3558    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.0495    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.7530    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.4691    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    1.0359   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.3005   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    0.2663   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.5878   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.0218    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -1.2192   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013    2.4906    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    1.2001    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    1.8297    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    1.8079   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    3.1650    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -3.4473    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -3.6725   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383   -0.2494   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1649    1.2848    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195    1.0412   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -4.7934    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  6  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17629

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
188
180
17
84
90
74
166
10
175
155
161
38
185
36
179
119
159
99
9
70
81
87
80
167
60
168
18
101
16
61
108
106
130
46
62
40
79
156
3
67
64
138
152
187
140
75
164
24
144
86
174
132
71
178
47
50
139
146
72
163
149
89
165
76
8
120
43
118
109
65
154
117
98
6
5
181
125
88
23
169
111
177
157
58
49
122
54
96
78
7
104
57
150
2
176
170
148
66
127
20
102
121
31
68
45
82
103
21
26
59
137
158
63
153
48
92
15
145
105
143
30
34
135
69
173
95
134
142
151
162
133
183
53
19
37
42
113
73
4
51
44
29
93
77
83
25
124
85
114
107
131
172
115
35
100
182
186
28
94
171
129
52
160
91
128
22
126
97
32
55
12
184
136
11
33
27
14
41
112
39
110
147
116
123
56
13
141

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
15 -0.15
16 -0.15
18 -0.15
36 0.15
37 0.15
43 0.15
44 0.15
48 0.15
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
6 6 11 12 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000044DD00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.8933

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11823591 26 18338222843179214652
12597179 24 18261117378220401891
12730499 353 18409739439300227899
13052359 8 18264774435688530706
13257819 101 17386550410760325573
13631057 29 18200307866525312191
13968360 50 18408037394767810411
17539 30 17838894090243169622
17980427 23 17096094713431754015
20554085 129 18129928044920110680
20567600 254 18409165519357118061
20567600 347 18335706013644365947
20645477 70 18267864987471334655
21049683 118 18195501887545268992
21054139 6 18270109236579533103
21403212 168 18261384534419433328
21521239 73 17774727480608875678
22182313 1 18193587586024591850
22224240 67 18408881862916972037
266924 1 17773887389295912273
33824 294 18336547119129137587
3759504 43 18336264651888426580
4073 2 18335427842657984209
42630746 31 18341049618727954671
4340502 62 18334299751800784127
474229 33 18336829783442667097
559249 180 18336541720866819656
59755656 215 18411986827634192469
59755656 520 18335976558293130092
6025842 7 18340201887284856679
621550 34 18187922825199080813
7364860 26 18268429032008621363
77188 2 17544754526091996922
81228 2 17616513486673749728
81539 233 18335979783481298805

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
13.72
3.76
0.94
10.91
4.95
0.02
-16.55
-1.12
-2.86
0.25
-0.09
0.51
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
714.609

>  <PUBCHEM_SHAPE_VOLUME>
222.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 981-Dodecanal (8194)
 OpenBabel04122607053D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -6.4587    1.2395   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    0.2876    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.5893    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.4590    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.2117    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.4732    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.7136    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -0.2739   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0884   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    0.6552   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -0.7998   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -0.1326   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    0.0125   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.8944    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.9932   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.2678    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.2184   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -1.0860   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.1365    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.8362    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.8871   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    1.1464   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    1.1044    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.3529   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -1.3742    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8943   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -0.9586    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    0.7430   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    0.7473    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    1.2765    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    1.3318   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -1.4162   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -1.4644    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101   -0.7421   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345   -0.7962    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    0.5492   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811   -0.5683    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8194

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
817
313
2
252
405
42
531
835
91
241
95
815
83
651
709
24
753
21
155
399
470
75
227
12
473
8
88
62
515
759
48
15
784
22
696
633
185
610
194
199
548
183
76
461
100
348
769
47
257
125
113
785
170
789
135
3
409
569
212
186
178
143
177
119
832
435
23
795
628
104
63
369
467
167
798
638
217
652
353
121
431
601
797
140
793
269
563
55
30
546
650
750
809
287
776
191
52
598
118
335
640
751
700
471
284
28
597
521
500
781
717
133
261
683
180
820
516
596
303
625
79
19
542
801
328
679
451
822
555
508
454
804
346

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
13 0.45
37 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000200200000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.1337

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18273215305230149607
11315181 36 17417816174952626307
12091667 2 18413389852427862107
12714333 28 18341895194677647402
13533116 47 17095510770052606656
13964095 4 18343302561108396669
14123256 10 15554731070568650303
1420 363 12324241650506126265
14251764 18 18113051636339049106
14251764 46 18410855464428436342
14729087 3 18412259524009064081
15048467 5 18408322181391055677
17834076 25 18410012143310167686
18006028 8 15554447396647799368
20281389 69 18040431097144080380
20621476 8 18187082823662860942
21130983 4 17530969098705768332
220451 1 16877938356216860538
22224240 67 13984662581415026048
23402539 116 18272928345632949791
23521765 1 18342176674260516194
28498 318 18272935986717593878
33684 2 18413669110921795215
42788 4 18410855473013063683
4463277 17 18410573993757489336
57583515 80 18410294718072832451
59567204 34 18059296457888475001
59755656 520 17748821946971211634
8209 1 18410855468718096398

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
21.44
0.9
0.61
5.99
0.06
0
2.65
-0.66
-0.6
0
0.05
-0.01
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.77

>  <PUBCHEM_SHAPE_VOLUME>
169.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 980-dodec-1-ene (8183)
 OpenBabel04122607053D

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.6162   -0.5245   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.3221    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.2754    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.4667   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -0.5627    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    0.3935    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    0.2000    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -0.3408   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.5686    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    0.5015   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    0.2458    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350    0.5250   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -1.4119    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.8780   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.6612    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.2186   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.6134    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    1.1722   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -1.3530    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -0.8208   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -1.4574    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.9116   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    1.2900   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.7392    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.5133    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    1.1233   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -1.2457    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -0.6693   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -1.4588    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -0.9289   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    1.3983   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291    0.8152    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -0.0727   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    0.6177    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    1.1158   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082    0.1737   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8183

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
98
24
263
49
125
89
55
56
11
86
141
51
199
26
102
80
224
242
36
110
2
44
97
117
99
252
138
259
57
19
228
163
62
35
22
17
34
18
266
167
77
12
40
85
126
270
226
65
38
153
10
204
193
247
155
239
159
7
264
140
15
143
103
123
246
42
96
253
91
192
13
256
208
118
9
74
29
83
146
179
6
78
94
268
122
241
32
185
106
222
147
48
58
3
127
229
52
267
168
213
219
144
269
136
53
186
79
235
60
165
198
180
84
113
23
214
5
202
30
234
43
152
158
20
195
211
132
41
16
231
115
250
210
170
119
93
133
4
248
75
220
230
134
47
90
61
254
196
14
101
27
68
184
200
21
121
28
150
218
82
8
215
95
129
187
37
221
236
124
149
190
233
240
205
72
39
232
238
139
151
148
271
81
64
272
182
116
173
207
255
73
245
50
92
183
178
166
191
69
176
251
201
33
70
265
108
181
223
154
209
258
71
31
109
114
216
25
137
175
249
188
164
88
120
194
142
227
54
111
260
217
67
172
76
206
63
237
66
107
59
105
261
87
145
156
174
46
197
45
189
135
203
225
257
160
112
161
100
128
262
130
131
212
244
177
171
243
169
162
157

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 -0.3
34 0.15
35 0.15
36 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001FF700000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.6009

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18201720661135060991
12091667 2 17894914040575051947
12714333 28 18259985972170389754
12815109 37 18410857663446384642
13533116 47 18341327787181767170
14123238 8 16415764119522140883
1420 363 9439404639910459265
14251718 22 14189576329857804807
14251764 46 18411136935110166698
14729087 3 17676481731737920445
15048467 5 17676205766971868813
15242439 84 18343581858795190307
15716309 27 9727631709238078901
17834072 8 18273213106016989989
17834076 25 18410012139009912650
20281389 69 17167858656113195292
20621476 8 16009023956307265638
20645477 70 17845379860369774574
20767249 213 18410575097547987300
21130983 4 15791736308458322254
220451 1 14923943465964144104
23035841 295 7925912573461751632
23402539 116 18335417989338427239
23521765 1 18341895194640646154
33532 11 12031800141306424028
33684 2 18342175561563358171
42788 4 18343584044738287001
4463277 17 18186802486942401284
57583515 80 18408042909742994123
8209 1 18202002131626919764

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
19.38
0.8
0.69
2.33
0.02
0.03
-3.07
2.68
-0.02
0.01
-0.29
-0.03
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.978

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 979-Docosyl octyl ether (87077486)
 OpenBabel04122607053D

 93 92  0  0  0  0  0  0  0  0999 V2000
    0.8593   -0.4461    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    7.9527   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    7.9639   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    8.4756   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    7.0436   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    9.9063   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    5.5930   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   10.8607   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    5.1202    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117   10.9114   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    5.2357    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   11.4072   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    4.3512   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   12.8276   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    2.8971   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783   13.8381   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.3131    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   13.9330   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    1.9010    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6222   14.4176   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    0.9116    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.6289   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.8971   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1658   15.7990   -2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.1091    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -1.8619   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -0.6470    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -3.2275   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   16.8710   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -4.2501   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -3.8111   -4.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    8.5428    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    6.9489    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    8.9725   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    7.6814    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    8.4150   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    7.8324   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    7.3540   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    7.1402   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   10.2249   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    9.9575   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    5.4714   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    4.9566   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   11.8561   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   10.5757    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    5.6908    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    4.0987    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   11.5420    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    9.9299   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    6.2697    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    4.9892    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5298   11.3526   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   10.7385   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    4.7102   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    4.4312   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   13.1134   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973   12.8621   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    2.8054   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.3214   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   14.8165   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   13.5790   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    3.0098    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    1.4931    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1148   14.5901    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3077   12.9584   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    2.8113    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.4752    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6997   14.4393   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4885   13.6979   -2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2060   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.9168    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.6943   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.5688   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.3707   -3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -0.8707   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7197   16.0606   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   15.7801   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -2.2311    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -2.7056    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -1.3516   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -1.2365   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -0.0251   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.3889    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -3.0727   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -3.6570   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -5.1916   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -4.4719   -3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429   16.9034   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   17.8522   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   16.6955   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -3.6191   -4.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -4.5963   -5.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.9042   -4.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 13  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 14  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 15  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 16  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 18  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 19  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 20  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 21  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 24  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 26  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 29  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 27  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 28  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 30  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 29 90  1  0  0  0  0
 30 31  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
87077486

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-octoxydocosane

>  <PUBCHEM_IUPAC_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H62O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-31-29-27-25-10-8-6-4-2/h3-30H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OTMSWDYVEWJAKI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
14.5

>  <PUBCHEM_EXACT_MASS>
438.480066597

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H62O

>  <PUBCHEM_MOLECULAR_WEIGHT>
438.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCOCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCOCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.480066597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 976-docosane (12405)
 OpenBabel04122607053D

 68 67  0  0  0  0  0  0  0  0999 V2000
    1.4494   -0.1324    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.2870    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.6311   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    2.3950   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.1239   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.4303   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -3.0360   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.4171   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.8397   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    3.7659   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -3.0974   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    4.8891   -2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -4.4696   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    4.5913   -3.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -5.6587   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    4.4697   -3.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -5.7996   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    5.7500   -3.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -6.0134   -3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    6.9883   -4.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -7.2753   -3.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    6.8391   -5.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -0.7911    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.1887    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    1.2798    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.5465    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.3850   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1215   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.3574    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    2.3372   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.3563   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -2.3437   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    3.3084   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.6008   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -4.0749   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -2.8921    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    2.1136   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.6439   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -3.5019   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.8245   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    3.6531   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    4.0545   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -2.9823   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -2.3204   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    5.8155   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    5.0971   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -4.5537   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -4.5267   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    5.3756   -4.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    3.6721   -4.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -6.5765   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -5.5847   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    4.1772   -4.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.6489   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -6.6419   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -4.9114   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    5.5762   -3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    5.9551   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196   -6.0872   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -5.1471   -3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    7.8510   -3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    7.2208   -4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -8.1553   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -7.4235   -4.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -7.2172   -4.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    6.6416   -6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    7.7581   -6.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    6.0230   -6.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 22  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12405

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
docosane

>  <PUBCHEM_IUPAC_CAS_NAME>
docosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
docosane

>  <PUBCHEM_IUPAC_NAME>
docosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
docosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HOWGUJZVBDQJKV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
11.5

>  <PUBCHEM_EXACT_MASS>
310.359951467

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H46

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.359951467

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 975-D-Mannitol (6251)
 OpenBabel04122607053D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.5166    1.3302   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.3358   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.0186    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    1.0310    1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.1186   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721    0.1020   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    0.4748    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6047   -0.4724    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9649   -0.2560   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9614    0.2601   -0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1762    0.6728   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -0.6693   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    1.1123    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -1.1051    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.9551   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    0.9595   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.3426    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.2728   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -1.3300    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -1.2845   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.7909   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -0.8010   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -1.7939    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.4178    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -0.6503    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.6793   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6251

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
9
18
6
8
12
15
17
3
4
7
5
16
11
13
10
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000186B00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.6641

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.928

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335423460667702855
11062470 55 15574712499601305235
12932764 1 18339062861419945556
14325111 11 17989211412545896697
14993402 34 18410573998036359774
15775835 57 18411982464020967169
190213 19 18410294722436319330
20201158 50 16225765207528629336
20279233 1 15719114643011042913
20281407 28 15068623790168821256
20645477 70 17604416402110737403
22485316 2 17095237033852731682
23235685 24 17917709106260904599
23402539 116 17060333020434345565
29004967 10 17167865257530475024
5084963 1 18407760352455766633
57812782 119 15770057228628787236

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.63
1.1
0.94
0.03
0
-0.04
-0.01
-0.53
0
0.09
0
0
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.123

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 974-DL-Norleucine (9475)
 OpenBabel04122607053D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -2.3209   -1.5448    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.3924   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.7464    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.3687   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.1860    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.3216    0.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8672   -0.5059   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.0138    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.2408   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -1.4447    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.2756   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.2635    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.0443    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    0.2136    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -1.5876   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -0.3439   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    1.0886   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -0.4941   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -0.1635    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    2.2037    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    1.8675   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -1.8988    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9475

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
27
15
35
31
36
25
6
5
30
32
34
37
29
23
8
9
33
28
16
13
1
7
21
18
24
12
26
4
3
20
19
22
14
10
11
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
6 0.33
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 1 2 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000250300000002

>  <PUBCHEM_MMFF94_ENERGY>
1.805

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271237313428178506
11062470 55 17458062655652231620
12897270 3 18411138026205965674
12932764 1 17385715907046300056
14325111 11 18341615884881412078
20201158 50 18273215283354633422
23552423 10 18187648058470292272
3248919 1 18271531922689173686

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
6.05
1.16
0.7
4.61
0.16
-0.01
-0.73
-0.51
-0.73
0.08
-0.04
-0.01
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
307.58

>  <PUBCHEM_SHAPE_VOLUME>
107.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 973-D-Limonene (440917)
 OpenBabel04122607053D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.7240    0.0471   -0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0276    1.2093    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.2814    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    1.2966   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.0396   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -1.1971   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.0051    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.0025   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.1682   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.1955    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.2109   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    2.1614    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.0883    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.6486    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -2.0468   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    1.7573   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    1.9634    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.1417   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.5372   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.5055    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -1.0058   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.6181   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    1.1402   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.1190   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.2310    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.3179    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  6  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440917

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006BA5500000001

>  <PUBCHEM_MMFF94_ENERGY>
8.9921

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272079522049723105
11062470 55 16950565480250886237
12032990 46 18342746247153988175
12897270 3 18413111653740902764
12932764 1 17967529103381100908
14325111 11 18409449154754879221
14993402 34 18113625589993297796
15310529 11 16877657967861392661
15775835 57 17676774240089676708
16945 1 18412542115460591059
19026448 4 16056878035622299083
19026448 5 16660078906402436849
20201158 50 17989491813976085814
20645464 45 17846484955211857274
20645476 183 17822019751794192614
21040471 1 18267866090491971968
21293036 1 18410299133040782389
23235685 24 18410575080547466303
23402655 69 18124859194002122277
23552423 10 17899135193771903077
2748010 2 18051689138175888351
29004967 10 16487256577631759226
369184 2 18411407414970599778
5084963 1 18059582364516157376

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.03
1.25
0.93
0.52
0.01
-0.05
0.03
0.45
0.43
-0.06
-0.83
0.01
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.027

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 971-Diosmin (5281613)
 OpenBabel04122607053D

 75 79  0  0  1  0  0  0  0  0999 V2000
    3.2702   -0.2044    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -4.5733    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -2.2573    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -2.7511   -0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -0.5841   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    2.1119    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    2.0141   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -3.9102    1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -2.8513   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -4.2753   -2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    1.9248    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    6.0208   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    5.8230   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9148   -0.8560    0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -1.2319    1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -1.3829    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1073   -1.6220    0.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8634   -0.3987   -0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3727    0.8822    0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8223   -2.9627    1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6631   -3.3100    1.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3191   -3.0194   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9548   -4.3538   -1.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8467    0.9714    0.1804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5440   -4.6350   -0.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8247   -2.5431    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -6.0228   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    2.7337    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    2.0296    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0731    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    2.6683    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    4.7142   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    4.0060   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    4.6540   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.5350   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.8122   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    1.6439   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    0.6121    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.8290   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -0.2293    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845    0.9873   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -0.0417    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894   -2.0303   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -1.2563   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -1.8475    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782   -0.3129   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    0.9327    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -1.9702    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -3.4197    2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.1908   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -5.1548   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.0960   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -3.9056   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -2.6620    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -3.4684    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -6.1298   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -6.8006   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -6.2158   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -2.5636   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284   -1.4105   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    2.8104   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -4.8032    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -2.9065   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -5.1686   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.9922    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    4.6160    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    4.2904   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    6.3585   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.4521    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.6048   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137    1.1365   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.6905    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073   -2.5946   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526   -1.7618   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -2.6613   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 59  1  0  0  0  0
  5 18  1  0  0  0  0
  5 60  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 61  1  0  0  0  0
  8 20  1  0  0  0  0
  8 62  1  0  0  0  0
  9 22  1  0  0  0  0
  9 63  1  0  0  0  0
 10 23  1  0  0  0  0
 10 64  1  0  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  1  0  0  0  0
 12 68  1  0  0  0  0
 13 34  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  1  0  0  0
 16 26  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  6  0  0  0
 17 45  1  0  0  0  0
 18 19  1  1  0  0  0
 18 46  1  0  0  0  0
 19 24  1  1  0  0  0
 19 47  1  0  0  0  0
 20 21  1  1  0  0  0
 20 48  1  0  0  0  0
 21 49  1  1  0  0  0
 22 20  1  1  0  0  0
 22 50  1  0  0  0  0
 23 22  1  1  0  0  0
 23 51  1  0  0  0  0
 24 52  1  6  0  0  0
 25 23  1  6  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 70  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
 43 73  1  0  0  0  0
 43 74  1  0  0  0  0
 43 75  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281613

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
230
22
147
93
227
55
149
113
72
152
128
206
52
181
182
252
143
50
64
238
176
69
221
95
272
100
70
124
276
253
269
250
6
111
186
201
121
171
118
188
184
116
80
53
130
35
278
82
75
190
174
47
92
195
203
163
177
266
108
169
103
44
40
16
54
11
166
31
99
76
4
175
256
273
10
96
101
271
132
204
122
85
170
209
148
260
214
24
223
219
136
241
59
212
137
110
87
27
34
119
199
259
194
202
3
160
215
5
144
263
155
197
30
240
73
13
81
205
133
173
49
178
187
220
129
208
26
107
146
198
74
183
90
159
232
84
135
2
254
15
162
20
237
139
145
257
67
98
154
123
161
14
105
164
12
141
45
225
18
131
138
17
192
66
242
140
102
234
127
19
150
57
61
265
231
151
236
36
65
43
222
68
25
60
255
106
91
239
211
109
218
156
9
264
71
112
48
78
104
97
7
167
261
114
157
244
246
274
179
83
229
153
8
217
32
126
180
185
158
251
270
172
79
77
275
117
200
21
63
37
120
134
258
28
189
58
115
279
165
88
168
94
125
249
142
213
224
248
46
226
216
262
41
33
233
62
89
29
191
247
268
243
235
210
207
56
86
193
228
39
245
38
267
51
23
196
277
42

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.16
12 -0.53
13 -0.57
14 -0.36
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.56
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 -0.15
31 0.08
32 0.08
33 0.09
34 0.47
35 0.05
36 -0.14
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.68
59 0.4
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.45
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 24 rings
6 11 31 33 34 35 36 rings
6 2 20 21 22 23 25 rings
6 28 29 30 31 32 33 rings
6 37 38 39 40 41 42 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
14

>  <PUBCHEM_CONFORMER_ID>
0050974D00000001

>  <PUBCHEM_MMFF94_ENERGY>
147.9017

>  <PUBCHEM_FEATURE_SELFOVERLAP>
132.12

>  <PUBCHEM_SHAPE_FINGERPRINT>
10462674 296 17548696735266037238
11136131 41 17972592187725989826
11227688 84 18196357139924572821
11297010 23 18264750135829655461
11513181 2 17477496768718644732
13383661 66 17844259436445831862
1361 2 18337668719700117753
14068700 686 18267296535185421768
14143925 63 18410302397453382726
14394314 77 18410016490677460033
14415361 349 18055357091829121836
15001296 14 18118109510571115427
15320291 9 17401472144911349190
15320467 1 18410291432143223955
15483637 11 17833267897595903634
15538507 32 18338240465973791084
15781502 589 18338231562538566506
15927050 60 17905895030146920836
15961568 22 18339362955655546999
15968369 26 17688846680500382888
19319366 153 17822007618991539050
19611394 137 18115041804664365211
20028762 73 18343581862984772807
20764821 26 18265883842751885366
21133410 62 18042105631920642719
21792965 11 17467916264185953095
3882209 13 17476320244206253242
463206 1 18409732897854643480
50677037 204 18198889474021912094
5309563 4 18409446947564059065
9961470 85 18051126188349243385

>  <PUBCHEM_SHAPE_MULTIPOLES>
796.88
13.67
9.89
1.21
1.31
0.35
0.01
-2.24
0.75
-0.95
3.16
0.7
-1.29
0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1726.699

>  <PUBCHEM_SHAPE_VOLUME>
430.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 970-Diosgenin (99474)
 OpenBabel04122607053D

 72 77  0  0  1  0  0  0  0  0999 V2000
   -3.3374   -0.8855   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    0.2568    1.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326   -0.6562    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.9180   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1513   -0.4481    0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8799    0.7686    0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5709   -0.6501   -0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1871   -0.7418    0.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4910    0.4868    0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9413   -1.4373   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    2.0036    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    1.4297   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8723    1.9013    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.3492   -0.2532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1364    0.2985   -0.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5194    1.1516   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.0188    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -1.1082   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    1.2383    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    2.7091    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.4676   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -2.1404    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.8056   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210   -1.3588   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    1.0045    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -0.6113   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576   -0.4651    0.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8638   -0.6654    0.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7857   -0.8004    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766   -1.8018    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.4928    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    1.0372    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -0.6281   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -1.1371    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.3349    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.5996   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -2.4154    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.9111    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    3.0008    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.6926   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    2.2191   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    2.6324    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    1.0442   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.4546   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    2.1692   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -2.8007   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -2.2268    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.0528    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    2.3002    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    3.4604    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    3.1318    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    2.5379    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    0.4193   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246    1.4459   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -3.1493    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.6247   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.2787   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    1.8798   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -2.4066   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.1972   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.3472   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    1.6163    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697   -0.4029   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -1.5837   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -0.7569    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3900    0.2853    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -0.7423    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -1.7654    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -1.8137    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6584   -1.6856   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3983   -2.7751    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3841   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  1  0  0  0  0
  3 72  1  0  0  0  0
  4  5  1  1  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  6  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  4  1  6  0  0  0
  6 32  1  0  0  0  0
  7  9  1  1  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8  6  1  1  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12  6  1  1  0  0  0
 12 20  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  6  0  0  0
 15 12  1  1  0  0  0
 15 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 66  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99474

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
14 0.14
15 0.56
17 0.14
18 -0.28
2 -0.56
22 -0.29
24 0.14
27 0.28
29 0.28
3 -0.68
55 0.15
72 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 1 6 8 12 15 rings
5 4 5 6 8 10 rings
6 14 18 19 24 25 27 rings
6 2 15 21 26 28 29 rings
6 4 5 7 9 11 13 rings
6 7 9 14 17 18 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001849200000001

>  <PUBCHEM_MMFF94_ENERGY>
102.2066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
51.164

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261386793894211968
10050765 1 18123751954551189353
10299344 5 17632296787312606951
106641 1 17275381028059660426
11135609 99 18268149932687435095
11315181 36 18040439888504259273
11646440 116 18202286913696962928
11719270 70 18260827094851543730
11963148 33 18259979405256267442
12166972 35 18334579052923358084
12236239 1 17561083600660665681
12516196 113 18202845456744938728
12596602 18 17561086882031524154
12838862 33 18338779183726359794
13073987 5 18342176618093716680
13533116 47 18272369814621153432
13685833 64 18411700997570900609
13782708 43 18116152173615575446
13862211 1 18411982459599477193
13914758 101 15502365699656141997
14170010 4 18410854395039790384
14251764 18 17988925591041261440
14394314 77 18271813371970830865
14849402 71 17417245571273058440
14856354 85 15482668014107977029
15142383 8 11671787056695459331
15183329 4 18342736312599116422
15196674 1 18339924809832631928
15840311 113 17458632251117611364
15849732 13 17967812768933739575
17349148 13 17846504729441728353
17492 89 18051694348346492298
1813 80 17385448700119973212
18335252 114 10665222678828284955
18608769 82 18337953497517494627
19319366 153 18335134302412036466
19489759 90 15646772276099817709
19841028 212 18041273253804505826
21130935 74 18201723899066350290
21150785 3 17094961052624586559
21236236 1 18341332193680906545
21267235 1 18341617005672736502
21781051 124 17969238869716805202
22149856 69 18270976669369882059
23522609 53 18054542246608191617
23559900 14 18267296706836329817
23569917 315 18334019380347027658
23569943 247 17681831809448689802
23576562 1 14491055885333066270
24771750 20 18046919456545524244
3004659 81 18113616781600981200
335352 9 18410857673207541854
3383291 50 18408324410432344323
34797466 226 17203614808972095316
350125 39 18341614798439679529
3545911 37 18410009948624233458
3633792 109 18334003970335801989
4093350 32 16200432507824495448
4325135 7 18341891887515997391
46194498 28 17749387100232066396
465052 167 18202285809684574335
5104073 3 18265900163580209496
58260988 393 16056605314105644666
59682541 35 18342174518086785434
59755656 215 18336265657396440766
7226269 152 9295292742328243535

>  <PUBCHEM_SHAPE_MULTIPOLES>
599.78
19.67
2.13
1.09
2.52
0.33
0.32
-6.89
-0.98
0.09
-0.23
0.57
0.21
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1292.684

>  <PUBCHEM_SHAPE_VOLUME>
329.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 969-Diisopropylethylamine (81531)
 OpenBabel04122607053D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -0.0861   -0.0486   -0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -0.2002    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.8567   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.3579   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.6691    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    0.6502   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.3796    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -0.7791   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.9251    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.1187    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.9174   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    1.5106   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    1.9549   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -1.7655    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -2.1427   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.2514    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    1.7189   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    0.3775    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.5012   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.2746    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.2926    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.1628    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -0.9698   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -1.5511   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.1745   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    1.6685    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.9903    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.9994    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81531

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
2 0.27
3 0.27
4 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
3 2 5 6 hydrophobe
3 3 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00013E7B00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.4345

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11560105722192908866
137420 1 11568273105070167614
14128692 85 18191045545247740398
15310529 11 16226336906388422167
16945 1 18188496774093904060
18185500 45 17894909577260214034
20653091 64 18188492492159242049
20711978 78 18056762254735432151
21040471 1 18117833313782202543
23211744 25 17751096896789886518
23552333 60 17241894185643447490
23552423 10 17896605179120141207
24536 1 18201718504760863083
29004967 10 18202008719959240670
5084963 1 17759810629387494065

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
2.73
1.78
1.1
0.75
0.46
-0.17
-0.68
0.36
0.09
-0.18
-0.52
0
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
331.54

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 968-Dihydrotagetone (102706)
 OpenBabel04122607053D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.1001    1.3474    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -0.3693   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.6897   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -0.7929   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.6586    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2668    0.5001    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -0.3186    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.1744   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -2.0154    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.3436   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.4484   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -1.3667   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.6561   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    1.6969   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -1.1092   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -1.5564    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.3341    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -1.0404    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.6749    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.5693    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -0.2308   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.9505   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.8003   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -2.7504    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -2.4062   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -1.9399    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.1487   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    2.1296   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    1.6924    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102706

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
5
30
76
49
38
57
90
67
99
4
28
78
94
96
24
36
87
95
51
62
92
17
70
98
44
43
52
39
8
88
27
68
81
71
65
86
53
34
37
89
41
54
50
23
15
93
63
84
85
48
58
32
9
74
6
59
82
77
42
69
97
19
26
61
60
7
79
46
29
35
47
66
14
64
2
73
80
22
33
13
20
91
21
55
18
11
25
3
83
12
56
72
45
10
16
31
40

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 -0.3
27 0.15
28 0.15
29 0.15
3 0.06
4 0.06
5 0.14
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 9 hydrophobe
3 2 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0001913200000001

>  <PUBCHEM_MMFF94_ENERGY>
10.9301

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 16660645120478255803
12897270 3 17603867767198442999
12932764 1 17917991672222702921
13296908 3 17603594014673209371
14325111 11 18333732407483882887
14993402 34 17489587900299164485
15219456 202 17967818253580362067
15310529 11 18409163303238110189
16945 1 18337113461621510468
17834069 15 11815903348751697609
18186145 218 17386008325710346771
18619055 16 18411131424825660975
19422 9 17632303358316995503
20201158 50 18334012774348806490
20279233 1 17821447971530110651
20281407 28 18412260644989902735
20281475 54 18342734118266571063
20645477 70 18336540530296358647
20671657 53 18044372734460086446
21293036 1 18272931673620791293
22485316 2 18411696608541747951
228727 97 18059871575008848480
23402539 116 16877932897439826100
23552423 10 18266459802224809458
23557571 272 17095249141660834157
25610 137 18337120041522087457
3248919 1 18187079533765456353
57812782 119 17749105569668251598
81539 233 17968096469188468158

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.41
1.51
1.03
2.14
0.31
0.12
0.25
-1.19
-1.68
0.07
0.75
-0.08
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.191

>  <PUBCHEM_SHAPE_VOLUME>
139.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 967-dihydrokaempferol (122850)
 OpenBabel04122607053D

 33 35  0  0  1  0  0  0  0  0999 V2000
    0.0871   -0.9046   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.6382    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    2.8291   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    1.7534   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -2.9879    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -0.8501   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.2472    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2104    1.5079   -0.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1142   -0.0468    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    1.7205   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.4923   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.7491   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.5690   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -1.9192   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -0.1217    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.2404   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.6041    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.8458    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.3916    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.5102   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -0.5860   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.3682    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.4364   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.8862   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    0.0276    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -0.1966   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    3.4015   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.5524    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -0.4480    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.6632   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    2.4984   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -3.7532    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.8659    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  6  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122850

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.42
11 0.09
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.08
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.42
8 0.34
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 10 11 12 rings
6 11 12 13 14 17 18 rings
6 9 15 16 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
282

>  <PUBCHEM_CONFORMER_ID>
0001DFE200000001

>  <PUBCHEM_MMFF94_ENERGY>
57.7432

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266177228380283062
10622 236 17915714622682375303
10967382 1 18410294752738577632
11471102 20 18408604798597010436
11796584 16 17095240328282708227
12107183 9 17983306919678836417
12236239 1 17846501461145656915
12363563 72 18263370208989722522
12553582 1 18412827967125241950
12670546 56 17775004604810413697
13134695 92 18410854373507139621
13140716 1 18051410966266801744
13533116 47 18271806852230846419
13544653 18 18335425633868355077
13862211 1 18410011001614238730
14386348 63 17821449084179795971
14576447 43 18128526249088311175
14790565 3 17904772424759783476
15196674 1 18410292471583624181
15375462 189 18131351920693370736
15848702 151 18413392012369183119
16945 1 18410295847876272736
17349148 13 17489867159415524927
17357779 13 18187355515616327781
17492 89 18195806271893840398
1813 80 18271819968649401606
18222031 100 18272371944977484798
200 152 18343299271611756369
20028762 73 18201433653740567486
20645477 70 18334289881312031015
21065198 48 18131077017375228281
21267235 1 18412550881768813438
21279426 13 18189327979663617741
21641784 216 17969522454176586548
221357 26 18261383443645537317
221490 88 18335984156248557972
22182313 1 18262498335108452276
22224240 67 18200020893821878752
2255824 54 18269840968168613580
23175994 123 18113340808440544581
23402539 116 18339640023288540403
23559900 14 17458069269770310442
25147074 1 18267883704564731768
2748010 2 18266170635462851228
2871803 45 18186802444050718138
312423 11 18339092475509465422
314194 84 18342737442460735135
33824 294 18409165549975413336
345986 75 18059573538300271200
34934 24 18340200916363856198
46194498 28 17604427517802130229
465052 167 18343025497169133575
474 4 18125720329616021264
5104073 3 18340487763938544593
5281201 14 17966969413413287845
5283173 99 18042676213951886029
573450 72 17275388698934606555
602551 16 15195277685718370717
77492 1 17775010128364929945
7970288 3 18338514119140387419
9709674 26 18333734610844323267
9981440 41 17047936293161732153

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.44
2.41
0.91
7.47
0.6
-0.04
-4.86
0.2
-3.33
0.04
1.07
-0.09
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
882.467

>  <PUBCHEM_SHAPE_VOLUME>
210.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 966-Dihydrocapsaicin (107982)
 OpenBabel04122607053D

 51 51  0  0  0  0  0  0  0  0999 V2000
    0.6962   -0.8291   -1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.3560   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.0292    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -2.1487    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566   -0.2419    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.6058   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.1116   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893    0.5699    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.9283    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -0.8153   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8721    1.1007    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930    1.3746   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -1.5714    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.4570   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -2.1994   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -1.0744    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    0.1347   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -1.2383    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.1800   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -0.1931    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    1.0160    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.4418   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    0.0764    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.2922    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    0.2480   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196    1.6450   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    0.9426   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.4521   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286   -0.4713    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.9834    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.5943    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.2438   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.1885   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -2.6339    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.1784    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297    1.2052    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647    0.4182    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882    2.0832    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3725    0.9956   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1338    1.3044    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9214    2.4328   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -2.6266    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1821   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -3.1664   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.2042   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.1748    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.3342    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304    1.7354    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    1.7302   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    2.3457   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.4442   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 48  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107982

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
28
55
26
42
16
40
19
62
35
22
52
12
63
57
5
41
29
24
11
17
6
64
47
50
27
36
32
14
18
9
45
61
60
21
49
44
58
25
46
51
7
56
59
38
34
43
15
33
8
13
54
37
31
53
48
39
4
3
10
20
30
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
13 0.06
14 0.57
15 0.44
16 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
4 -0.73
42 0.37
45 0.15
46 0.15
47 0.15
48 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 8 11 12 hydrophobe
6 16 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_CONFORMER_ID>
0001A5CE00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.8259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748831817496361447
10554248 39 17058925542898644439
11408170 132 12607136058960129611
125118 31 18410295766625490897
13383661 66 13987429936735870488
13533116 47 17458621155851457402
13668630 136 10737278035267009195
13782708 43 11746943105493632883
14216079 64 7853572418553434995
14251757 52 17704070690381358441
14251764 18 18060136536590251125
14251764 75 17826239781123636196
14347332 77 9439134130529107015
15183329 4 16988564602666040001
15348495 7 17313388967267258051
15352257 5 9295282842713742049
15475509 35 14851872656797487304
155225 6 18044666531577209428
1754908 1 17313679192047328113
17810953 82 18337107969007224556
1818759 1 11023811900650779605
20157964 124 18341612585898636119
20567600 234 18333452049641852391
20721686 146 17915454112327018576
21792934 111 17167860834605665517
2215653 11 11024104361103754719
22224240 67 18187082833297878523
23081809 10 17560793291939008463
312425 54 16515968163565095963
328310 630 18272937107804167641
33532 11 10953746595305507065
3472631 163 17345747633491303924
397830 11 17896053164765625939
4340502 62 17603585205838243211
445580 126 18271799121131438794
465052 167 11602817982609879994
5104073 3 17314501527480315731
59682541 52 12175626161496058493
60111433 81 17773303754796721136
6438161 24 9943808863253978597
960060 61 11959737096659240478

>  <PUBCHEM_SHAPE_MULTIPOLES>
430.16
25.37
2.36
1.52
58.87
0.63
-0.21
15.68
-8.55
-3.87
0.6
-1.44
0.66
-1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
850.771

>  <PUBCHEM_SHAPE_VOLUME>
257.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 965-Digitoxin (441207)
 OpenBabel04122607053D

118125  0  0  1  0  0  0  0  0999 V2000
   -0.7257    0.9676    0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -3.7998    3.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    2.4516    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -4.9629    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552    1.4329   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -7.6279    4.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -7.6543    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -8.1923   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259  -11.4348    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506  -12.6365    2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443  -11.1185    3.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -8.9221   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -9.3752    2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.0872    1.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7447   -0.2766    1.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7978   -1.2653    2.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7939   -1.1065    1.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2698   -1.7374    2.9770 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2656   -0.6538    3.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1803   -2.4406    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -2.1902    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.2920    1.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7353    0.8980    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.8308    2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.5494    2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.3391    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -2.1424    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -1.4168    3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.8484   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -2.5831    4.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -2.5454    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -2.6685    2.8583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3721    0.5005    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    2.0046    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    0.1423    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -5.0658    3.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3038    1.3805   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -5.8158    4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -6.4733    3.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6960   -5.5231    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291   -6.7605    2.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4483   -4.7204    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -7.8445    1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8102   -9.4163    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334  -11.2776    1.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7828   -9.8327   -0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9536  -11.3128    0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765  -10.2403   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309  -10.5733    2.3963 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1357   -9.4454    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -9.6871    0.7125 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431  -11.1267    3.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9108  -10.2862    2.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9638  -12.4487    3.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.7307    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -0.7507    3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -0.2298    4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.1663    3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.9122    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -3.1417    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.0150    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    0.2581    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.5210    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.5306    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.6326    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.9097    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    1.4372    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    0.4222    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.1231    2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.4044    3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.2404    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -2.6786    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -0.7391    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.8491    4.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -2.6755   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -1.2063   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.3008   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -2.3352    5.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -2.3331    4.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -3.6503    4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -1.7790    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -3.3898    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -2.6815    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    0.4618   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    2.3358   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    2.4676    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.8307    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -5.6440    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -6.5754    4.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -5.1596    5.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -5.7984    3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -5.7008    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -7.1592    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -4.1056    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -5.2922    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -4.1465    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -8.0097    3.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -7.0082    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -9.0970    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -9.1438    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060  -11.6917    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -9.6306   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145  -12.2436   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -9.5008   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992  -11.2186   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087  -10.3623   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600  -12.4744    3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980  -10.2431    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -8.4876    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -9.3529    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987  -10.5410    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786  -10.6158    4.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372  -10.9727    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378  -13.1849    4.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110  -12.2071    3.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112  -12.9015    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -8.2020   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -8.7935    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 84  1  0  0  0  0
  3 34  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  1  0  0  0  0
  4 40  1  0  0  0  0
  5 37  2  0  0  0  0
  6 97  1  0  0  0  0
  8 43  1  0  0  0  0
  8 46  1  0  0  0  0
 10107  1  0  0  0  0
 11 49  1  0  0  0  0
 11 52  1  0  0  0  0
 12117  1  0  0  0  0
 13118  1  0  0  0  0
 14 15  1  1  0  0  0
 14 24  1  0  0  0  0
 14  1  1  0  0  0  0
 15 16  1  1  0  0  0
 15 23  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  1  1  0  0  0
 16 20  1  0  0  0  0
 16 56  1  0  0  0  0
 17 14  1  1  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  1  0  0  0
 18 27  1  0  0  0  0
 18 30  1  0  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 57  1  1  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 17  1  6  0  0  0
 22 26  1  0  0  0  0
 22 33  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 31  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 32  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 32  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32  2  1  0  0  0  0
 32 83  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 37  1  0  0  0  0
 35 87  1  0  0  0  0
 36  2  1  0  0  0  0
 36 38  1  0  0  0  0
 36 88  1  6  0  0  0
 38 39  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39  6  1  0  0  0  0
 39 41  1  6  0  0  0
 39 91  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 40 92  1  0  0  0  0
 41  7  1  0  0  0  0
 41 93  1  6  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43  7  1  0  0  0  0
 43 44  1  0  0  0  0
 43 98  1  1  0  0  0
 44 45  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 45 10  1  0  0  0  0
 45 47  1  6  0  0  0
 45101  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 46102  1  0  0  0  0
 47  9  1  0  0  0  0
 47103  1  6  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 49  9  1  0  0  0  0
 49 50  1  0  0  0  0
 49108  1  1  0  0  0
 50 51  1  0  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
 51 12  1  0  0  0  0
 51 53  1  1  0  0  0
 51111  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 52112  1  0  0  0  0
 53 13  1  0  0  0  0
 53113  1  6  0  0  0
 54114  1  0  0  0  0
 54115  1  0  0  0  0
 54116  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
441207

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1410

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYIAAAA0aNECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAEgRFAIAIQAiUAAFgAAPIQPA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WDJUZGPOPHTGOT-XUDUSOBPSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
764.43469209

>  <PUBCHEM_MOLECULAR_FORMULA>
C41H64O13

>  <PUBCHEM_MOLECULAR_WEIGHT>
764.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O

>  <PUBCHEM_CACTVS_TPSA>
183

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
764.43469209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
54

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  1  5
45  10  6
51  12  5
53  13  5
15  55  5
16  56  6
17  29  5
18  30  5
19  57  5
32  2  5
36  2  5
22  33  5
40  42  5
46  48  5
52  54  6
39  6  6
41  7  6
43  7  5
47  9  6
49  9  6

$$$$
NMPC 964_CID_625129
 OpenBabel04122607053D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2801   -1.9469   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -1.4560   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -0.6996    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    3.2340   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    2.7513    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    2.1405   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.6152    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.3277    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.9309   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.0616    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.6967   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.8417    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.6643   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.0594    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.4584   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    0.8094    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.4527    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.3141    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -2.1813   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -2.2513    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.8601    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    3.8347    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    3.9153   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    2.4321    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    3.6042    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    1.8117   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    2.5761   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    2.8270    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.3312   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -1.7393    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    1.0032    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.1976    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.1241   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -1.4648   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -3.1884   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -2.7594    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -1.6328    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -3.0067    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -1.7915    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -2.7775    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.9017    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
625129

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
8
3
5
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
5 0.14
6 0.14
7 -0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 7 8 11 12 15 16 rings
6 9 10 13 14 17 18 rings
7 4 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000989E900000001

>  <PUBCHEM_MMFF94_ENERGY>
97.8545

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339359789789272480
11578080 2 14710258968864021468
12011746 2 18337959011764457061
12032990 46 18335420175223501681
12035758 1 18265047122977460137
12236239 1 16630533976327953721
12403259 226 18336540521779711610
12633257 1 18268435633119966321
13134695 92 18339358673108526509
13140716 1 18198900302273087360
13544653 18 18334582355952967113
14115302 16 16226332628865006003
14178342 30 17771067094852308594
14790565 3 17760655058766386212
14866123 147 18050568435306230873
15196674 1 18409165502287882225
15219456 202 18410287025623024181
15848702 151 18341334478734999995
16945 1 18188196603415009456
17357779 13 18261376880714015029
17492 89 18192428576737396266
200 152 17988638606154311947
20645477 70 18342459265607275823
20739085 24 18340785804746819417
20905425 154 18264481798070582242
21041028 32 18273217478204501073
21267235 1 18410864269243554362
221490 88 18410289169238972768
22182313 1 18264466503492100924
22721475 48 18410299081485480268
23184049 59 18272372022339325207
2334 1 18340483490799473032
23402539 116 18261667061024886471
23419403 2 18262778740253171676
23557571 272 18336271124061250551
23558518 356 18262807242004560504
23559900 14 18262227825457015480
2748010 2 18340472431290730636
3060560 45 18130514153036264366
3286 77 18412262839322532629
465052 167 18412269453630846862
5104073 3 18413105030869834025
6443956 14 18411425046312808421
7364860 26 18121223340259758685
81228 2 18118705230708546377
8272917 22 17988375848645070759
8809292 202 18263924341459505792
9709674 26 18118687849471999227

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
7.78
3.2
1.09
4.33
1.39
0.33
-5.92
-1.68
-1.02
0.18
-0.02
-0.21
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
897.403

>  <PUBCHEM_SHAPE_VOLUME>
226.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 963-Diacetyl sulphide (76708)
 OpenBabel04122607053D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.1467    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    1.0937    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    1.0933   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -0.0034    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.0036   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.5168   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.5164    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.2686   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -0.7848   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -1.3819    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.7825    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.2686    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -1.3827   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76708

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
2
11
22
18
12
13
14
7
8
15
21
17
9
10
20
19
5
3
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
2 -0.57
3 -0.57
4 0.65
5 0.65
6 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00012BA400000001

>  <PUBCHEM_MMFF94_ENERGY>
8.0752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 15719401667085538499
16714656 1 17846497058435134407
18185500 45 18410856559666195819
20096714 4 18334867146507325582
21040471 1 18342749476610529642
24536 1 18338532888083037058
29004967 10 15864076446935654450
5084963 1 18334855017403656610
5460574 1 8574713507229012962

>  <PUBCHEM_SHAPE_MULTIPOLES>
136.17
3.56
1.16
0.76
0
0.05
0
-0.43
0
0
0
0
0.08
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
238.735

>  <PUBCHEM_SHAPE_VOLUME>
89.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 962-D-Erythro-sphinganine (91486)
 OpenBabel04122607053D

 60 59  0  0  1  0  0  0  0  0999 V2000
    0.6248    1.8763   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    1.5391   -4.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -1.6584   -2.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -2.1376    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -1.5330   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -3.6702    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -2.0308   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -4.2194    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -1.3435    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -3.7536    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.1243   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -4.1553    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.5145   -1.6996 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8692   -5.6716    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -6.4132    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.3610   -2.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2202   -6.0274    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -6.3369    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    0.3423   -4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -7.8145    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5060   -8.7117    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -1.7351    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -1.8152    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.7776   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.4419   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -4.0342    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -4.0852    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -3.1144   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.9242   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -5.3130    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -3.9286   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -1.4035    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.8884   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8471   -4.1555   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -2.6652    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    0.6488   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.5762    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823   -3.7501    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -3.6776    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.5580   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -5.8861    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -6.0694    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   -7.4918    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839   -6.2240   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -0.5045   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702   -6.5407    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -4.9600    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983   -6.0139    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704   -5.7384    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -0.3153   -5.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    0.5807   -4.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381   -7.9363    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423   -8.1419    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    1.8726   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -2.2692   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -2.1456   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471   -8.3956    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -9.7480    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -8.6921    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    2.1340   -3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2 19  1  0  0  0  0
  2 60  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  1  0  0  0
 13 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16  3  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  1  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
91486

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAACEAIAgAAAQAAFEAAAAAGQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-azanyloctadecane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-aminooctadecane-1,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
OTKJDMGTUTTYMP-ZWKOTPCHSA-N

>  <PUBCHEM_XLOGP3_AA>
5.8

>  <PUBCHEM_EXACT_MASS>
301.298079487

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H39NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
301.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(C(CO)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O

>  <PUBCHEM_CACTVS_TPSA>
66.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.298079487

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
13  1  6
16  3  6

$$$$
NMPC 961-Dendrolasin (5316534)
 OpenBabel04122607053D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.6710   -0.4108   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.7449    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    1.7312    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    1.2422    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    0.4530   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.1028    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.3159    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -0.1791    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.1923   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.7351    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -1.7810    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.0253    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -0.4105   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -2.8802    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -1.9791   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.1757    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    1.8947    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.6058   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    2.0714    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.4033    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    0.5244   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.3537   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.2955   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.9137    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.9729    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.6674   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.0160   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    3.2653   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.7147    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    0.1682    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.5861   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -3.8388    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -2.9620    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -2.7055    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.8832   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -2.1021   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.1513   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738   -0.1459    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5316534

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
14
36
270
20
147
204
110
277
152
179
225
264
35
280
43
176
11
154
60
117
27
40
68
241
56
182
109
234
166
17
247
268
5
78
42
203
73
131
206
187
258
103
80
48
185
92
216
116
4
58
18
156
243
121
140
76
62
205
262
273
23
65
44
10
235
38
224
214
188
132
28
120
245
24
50
175
201
239
177
46
183
252
263
212
25
29
220
211
238
149
159
119
142
145
8
71
218
191
180
232
91
259
95
151
246
167
231
217
32
79
249
229
222
114
153
81
37
150
86
107
157
189
135
100
47
208
200
226
39
41
118
33
174
160
158
104
278
13
256
146
64
1
21
113
51
228
236
184
59
240
75
106
165
199
22
271
141
53
143
192
194
242
215
19
69
207
164
260
267
55
274
82
276
12
85
34
102
197
15
9
186
233
248
49
269
61
94
7
172
261
97
83
67
219
84
3
6
244
213
237
250
163
96
16
108
70
126
253
66
133
195
139
282
138
254
257
31
223
193
266
181
171
127
265
125
99
101
122
130
112
30
98
173
54
124
128
45
196
115
136
63
89
168
169
90
77
52
123
279
210
221
129
227
88
272
2
209
72
161
26
155
230
74
198
202
170
111
251
190
144
57
93
137
134
283
87
178
105
148
281
162
275
255

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 -0.29
11 -0.28
12 -0.15
13 -0.01
14 0.14
15 0.14
16 -0.01
2 0.14
25 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
38 0.15
4 0.14
5 0.14
6 0.18
7 -0.29
8 -0.18
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 9 hydrophobe
3 11 14 15 hydrophobe
4 2 3 5 10 hydrophobe
5 1 8 12 13 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00511FB60000000E

>  <PUBCHEM_MMFF94_ENERGY>
11.7342

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 17704349970313646886
11595378 159 16271110154117835459
116883 192 18189894223340295620
12616999 72 17968104139831305684
13083527 12 18116698644195681234
13464513 79 18271810095195002806
13836976 161 18337676429161009212
14251717 144 18412543214961883738
14251757 17 17896301533601708149
14848160 33 18336261241273365611
15375462 189 18131350816965832033
15635459 17 18260550013061575618
15757776 16 18409731734144722978
17492 54 18116741624028280092
17818456 19 17628932140129853537
18186145 218 17749106699482196537
20369508 70 17703218615951312433
20645477 70 18413388747919562743
20671657 53 18261674753385082067
21250096 35 18060135423149418105
2255824 54 18129099107394504392
23557571 272 16805315574637064829
23596394 208 17968643961444172119
257057 1 17902786363219963626
2871803 45 18410015412365822948
3060560 45 18335423521467359508
33824 294 18410009961973138248
4990 188 17240480338376288409
5281201 14 17967813847292303621
53428517 54 18413107268547657931
543358 83 18338519612518479993
573450 72 17275388707624696609
59391676 29 18272373048810252148
59682541 52 18125126435277190869
81539 233 18261394507117177652
8272917 22 18411143553676076821

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.87
2.56
1.23
9.69
0.77
-0.27
1.86
-0.37
-3.48
-0.07
0.14
0.11
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.721

>  <PUBCHEM_SHAPE_VOLUME>
194.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 960-d-Elemene (156582221)
 OpenBabel04122607053D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.1384   -0.8507   -0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5933    0.5174    0.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8732    0.7519    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -1.9855    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.4639    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.6927    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -0.8997   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    1.7141    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.2228    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -1.1122    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    2.1038    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    0.6976    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    0.3585   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    2.3920   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -1.3077   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.4745    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.5715    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.0643   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.9151   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -2.1984    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.5434    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -0.7249   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.1475   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.8866   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.1746    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -1.1409    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.3660    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    2.2253    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    3.0610    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.7134    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    0.3517    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    1.7346    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    0.4040   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.2629   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.3773   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    3.2528   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.1372   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -1.4872    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.3050   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
156582221

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
10
7
9
4
8
6
5
11
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.29
11 0.14
14 -0.3
15 -0.3
2 0.14
21 0.15
26 0.15
3 0.14
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.28
6 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
3 9 12 13 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_CONFORMER_ID>
0955414D00000003

>  <PUBCHEM_MMFF94_ENERGY>
37.8615

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338799021536877854
11132069 177 18411139112864509225
11206711 2 18410291414995087948
12186901 62 18200049364421072860
12423570 1 17775292698131195775
13024252 1 18114176458283011711
13380535 21 18268438923122956426
13764800 53 18200876175495417953
14178342 30 18339634543242600040
14614273 12 18262223435351728997
14897335 6 18265889155579113568
15219456 202 17703791410185735368
15490181 7 17756706334679397299
15775835 57 18267593411608472040
16945 1 18341338889038853971
17844478 74 18340772623360026794
17846911 113 18336255855579367010
18186145 218 17846506898394905944
193761 8 18120650232376282139
20510252 161 18343300383639255304
20511035 2 17837470982604182398
20525323 117 18341323431477741002
20871998 184 18202283602134609567
21041028 32 18124050167801553443
21501502 16 18265333910781391986
21524375 3 18123747560810195066
22802520 49 17986962855807222526
22959321 45 18263096443442255081
2306618 200 17458890587781346628
2334 1 18337390435557046994
23388829 49 18337957891126041673
23402539 116 18267851938569840358
23419403 2 16463846046720904454
23559900 14 18201158725538070926
2748010 2 18266743480493369206
353137 74 18334564750671225555
449060 23 18130510841563997927
53655031 270 18409732872100202859
537710 114 18188494712504314263
53812653 217 18130776841915946367
53812653 8 18334581265110596430
57177213 63 18187369796403769994
6333449 129 18342452608560804952
81228 2 18409733992632863160
9999458 23 17465963570115816243

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.59
2.36
1.2
3.44
0.75
-0.31
0.14
0.18
-1.82
0.08
0.23
0.22
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.81

>  <PUBCHEM_SHAPE_VOLUME>
181

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 959-Dehydrovomifoliol (688492)
 OpenBabel04122607053D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.2066    0.5897    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -1.0607   -1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    0.1480   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    1.2448    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    0.1969    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9076    0.7424   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.2150    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.4781    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    2.6308   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.6630   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.1777   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -1.5950   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -2.2120    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.0579    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0649   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -0.3402    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    1.3996   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    0.7473   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    1.9196    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5525    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    2.1679    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    3.3476   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    2.5957   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    3.0487    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    0.3077   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -2.6026   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.4644    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.8676    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1897    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -2.3696    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.2357    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -1.0611   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.5932    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.7687    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
688492

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
2
4
7
8
1
9
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.49
11 -0.29
12 -0.14
13 0.14
14 -0.14
15 0.49
16 0.06
2 -0.57
25 0.15
26 0.15
27 0.4
3 -0.57
31 0.15
5 0.56
6 0.06
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 4 8 9 hydrophobe
6 4 5 6 7 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
000A816C00000003

>  <PUBCHEM_MMFF94_ENERGY>
39.0027

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15801792308393619216
11961588 58 16951983961914690094
12138202 97 17971764512703119810
12423570 1 13464468473290255568
12716301 132 17605564459785080154
12932764 1 18261662719498681015
13705890 14 18412547642967489127
15210252 30 17386009416659233421
15775835 57 12901555662524398031
15852999 172 18126000709702709936
16945 1 18342463650895128378
18186145 218 18410011040062735315
20339313 130 18201720648097347245
20511035 2 17690545812491501544
20645477 70 18131060546449948407
20671657 53 18271529693179212550
21947302 44 18337111279830930096
22112679 90 17910399385577194298
23382010 3 18041577917483064182
23402539 116 18194979452319049950
23419403 2 17982196670537958898
23526113 38 18041859328019466798
23559900 14 18262255391095139966
23590187 302 18334857199811389719
25 1 18041289789501732963
2748010 2 18049185520324711866
3060560 45 18187355558597583959
3323516 105 18334585676221507011
4175511 335 17968091976088732783
54040823 5 16486693700687565649
549884 4 18409449193599469559
7364860 26 17704068529569937184
7832392 63 18268149756282539409
81228 2 16312430621185759195

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.79
2.04
1.6
7.86
0.08
0.06
-0.28
2.54
-1.35
-0.61
-0.64
-0.16
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.753

>  <PUBCHEM_SHAPE_VOLUME>
179.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 958-dehydrodiconiferyl diacetate (71349436)
 OpenBabel04122607053D

 28 29  0  0  1  0  0  0  0  0999 V2000
    1.3855    1.1857   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.3988   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    0.6598   -0.0449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6384   -0.8231   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.8463    0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8330    0.8144    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.1594    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.5766   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    1.0514   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.2031   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.8324    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.0248   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -1.8639    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.5494    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.8410    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.3667    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.8905    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.6193   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    2.6057   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.8919   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    2.1102   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    0.4746    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -0.5918   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -2.2437   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.1078   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -2.8524    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -1.6376    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.8214   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71349436

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
5 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 10 11 hydrophobe
8 1 3 4 5 6 7 8 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0440B4BC00000001

>  <PUBCHEM_MMFF94_ENERGY>
47.2132

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18187639172394044331
12423570 1 14579451784331083199
13024252 1 16588034497792814338
137420 1 13227652153963732963
15557651 10 17841683271742577337
16945 1 18335985272423246089
369184 2 18186521003628671280
5084963 1 17838317602220066867
528886 8 18262507117946735479
68250623 7 18117292551645546167

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.53
1.66
1.5
0.88
0.26
-0.32
-0.07
0.32
-0.65
0.29
-0.1
0.02
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.011

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 957-Dehydrocostus Lactone (73174)
 OpenBabel04122607053D

 35 37  0  0  1  0  0  0  0  0999 V2000
    1.4531    1.4432    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    1.6568    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.7200    0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7569   -0.4530    0.8425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5158    0.3608   -0.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234   -0.8818    0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1059    0.2540    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.7048   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.4172    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -2.1719   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.5858   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -2.6211    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.4957    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.9761    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.6860   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.7550   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -1.2545   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.2020    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.8944    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    0.2836   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -0.9619    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    0.6515    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.4072    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.2791    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    1.1373   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -2.9926   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.0594   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -2.9217    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.5381   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    2.8894   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    3.3184   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -1.0622   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.6058   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -2.3366   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.8198   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  1  0  0  0
  5  3  1  1  0  0  0
  5 20  1  0  0  0  0
  6  5  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73174

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 -0.28
12 0.14
13 -0.12
14 0.71
15 -0.3
16 -0.3
17 -0.3
2 -0.57
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.14
5 0.28
6 0.14
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
5 1 5 6 13 14 rings
5 3 4 7 8 9 rings
7 3 4 5 6 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00011DD600000001

>  <PUBCHEM_MMFF94_ENERGY>
41.2558

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18263363603282671888
10967382 1 18338800013626661920
11132069 177 18343015588642151610
12403814 3 18408606967898373673
13140716 1 18411422803896528346
13221675 6 18335988562458021682
13380535 76 18338797801871745147
13897977 150 18120656825483215385
14614273 12 18411415124684828855
15196674 1 18411420617784567595
15309172 13 18269001899146894585
15442244 35 18410852149368116954
15490181 7 18265329512797989359
15775835 57 18341058483535139960
16945 1 18267299837629650203
18186145 218 18202008703043031232
19868273 325 18263923400719308085
20510252 161 18272374225515104251
20525323 117 18338231669183780321
20871998 184 18408330977600284865
21501502 16 18341330071787337350
21524375 3 18265336114336926683
2334 1 18339644563121466474
23388829 49 17978511158774168053
23402539 116 18127120007923402991
23419403 2 17056076918492468969
23463225 33 18336266743437389898
23559900 14 18130225953227847366
238 59 17105619503332535381
25 1 17542501635266642565
2748010 2 18410016558525978990
353137 74 18265038296904192019
69090 78 18411415068966421953
81228 2 18194953269702411371
90525 40 18337393729633179287
9709674 26 18342180015940719214

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.49
2.86
0.91
3.23
0.21
0.05
-1.09
-0.26
-0.65
0.75
-0.6
0.02
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
724.293

>  <PUBCHEM_SHAPE_VOLUME>
188.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 956-Dehydroabietic acid (Dehydroabietic acid) (94391)
 OpenBabel04122607053D

 50 52  0  0  1  0  0  0  0  0999 V2000
   -5.0959   -1.0123   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -1.9181   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.3313    0.1076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6697    0.9654    0.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0688   -0.1254    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1447    2.0186   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -1.4983    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    1.2858   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.8743   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.6549    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -1.8513    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    1.5705    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.6584    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.4118    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -1.1225   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    1.7016   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -0.8943    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.1546   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.4542   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.1166   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -1.0109   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749   -0.7289    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -0.6059   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.9726   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    3.0320   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -2.3907    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.2483    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.9705    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    1.2937   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    2.8548   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.2366   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -2.3934   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -2.5320    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.8652    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.4591    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.8957    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.4789    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.1292    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.1144    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    2.7325   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -1.9161    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2902   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -1.6492   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    0.8347   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -2.0177   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -1.1108   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -0.5790   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.0941    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607   -0.8258    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.7246    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  1  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  3  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94391

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.14
11 0.14
13 -0.14
15 0.66
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 0.14
4 0.14
40 0.15
41 0.15
42 0.15
43 0.5
5 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 15 anion
3 20 21 22 hydrophobe
6 10 13 16 17 18 19 rings
6 3 4 5 6 8 9 rings
6 3 4 7 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000170B700000001

>  <PUBCHEM_MMFF94_ENERGY>
77.5288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.615

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335412439734187706
10366900 7 17894912940214085362
11046707 91 18272087218752410663
11089746 13 12252184112972640860
11132069 177 18343581841398997682
11315181 36 18273217465983906008
11578080 2 16300622029359260495
12166972 35 16950566631312931471
12236239 1 18059581329882771819
12403259 226 18335697290640095464
12403259 415 18408603660784559696
12403260 363 18261106379194174268
12403814 3 18334016082064253713
13140716 1 18191877922826418194
13224815 77 18272082807821101824
13288520 33 18060702796892761063
13583140 156 15864069913810460128
13862211 1 18408038511834035842
14251751 93 18341043051659714446
15163728 17 15286458961213537519
15196674 1 18408040723573349084
15209289 33 18412548720951597906
15788980 27 18408605851127586154
15848702 151 17917721183904295390
16752209 62 18260820497543841570
16945 1 18187361090488931609
17349148 13 18410013226259163378
17357779 13 18187354472023553949
18186145 218 18412542106834019144
18927931 339 18114471097192300266
19862831 5 18408887321841094944
200 152 18201718457315834152
21267235 1 18410581707872219807
21637258 2 16702012119691532407
22393880 68 18335695001696424380
23402539 116 18333725806298588012
23493267 7 17313100860813654225
23557571 272 18131918147727892382
23559900 14 18272649061311450456
2871803 45 18335128826322608591
3004659 81 17895197650488443498
3286 77 17632012069376988801
335352 9 18334857186393958861
34934 24 18116146671867665457
350125 39 18334860497919576521
5104073 3 18407761447699236984
559249 180 17969212344794954250
59755656 215 18335981991353328727
9709674 26 18337956804552076340

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.38
2.08
1.28
9.23
0.35
0.14
-3.12
-1.92
-1.04
-0.27
-0.39
-0.07
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
939.569

>  <PUBCHEM_SHAPE_VOLUME>
244.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 955-Decyldecanoate (74247)
 OpenBabel04122607053D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.8583   -0.3163   -0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.7964    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -4.3775    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -3.3895    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -5.6949    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.6327    3.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -2.6128    4.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -3.1920   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -5.5814    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.2290    3.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -2.7022    5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -2.5247   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -5.0769    3.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.1050    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -3.2598    5.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.1585    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -1.0317   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -5.8100    4.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -4.6106    4.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    0.6546    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -7.3222    4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -5.7641    5.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -3.8807    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -4.5743    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -3.6466    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -2.4338    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -6.3709    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -6.1553    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.5113    3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -2.1109    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -3.6185    3.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -2.4189    4.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -4.1747   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -2.5998   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -6.5672    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -4.9216    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.1526    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    0.4448    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -3.3506    6.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -1.7142    6.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -3.0889    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -2.6341   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -5.1290    4.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -4.0099    3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -0.9692    3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.7453    3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.3504    6.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -2.5225    5.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.6919    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.9236    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.8993    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.5834   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -5.4456    5.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -5.5362    4.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -4.8758    4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -4.5183    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -7.6321    4.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -7.7558    5.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -7.7536    3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -5.8021    6.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -6.7120    5.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -5.6770    5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
74247

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
decyl decanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid decyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
decyl decanoate

>  <PUBCHEM_IUPAC_NAME>
decyl decanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decyl decanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid decyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XAKXZZPEUKNHMA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.7

>  <PUBCHEM_EXACT_MASS>
312.302830514

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC(=O)CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC(=O)CCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302830514

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 954-Decyl chloride (13848)
 OpenBabel04122607053D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.5061   -0.5130    0.0225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.4713   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -0.3906   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -0.3460   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.4764   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.5163   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -0.3861   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.3504   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.4323    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.5105    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3670   -0.4208    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    1.1020    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.1491   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.0233   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.0592    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.0119    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.9888   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    1.1289   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    1.1254    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.1687   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.1656    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.0272   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -1.0537    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.9846   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -1.0186    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    1.0834    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474    1.0880   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    1.1718   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.1229    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -1.0617    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -1.0598   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    0.2152    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13848

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
204
69
220
24
191
211
160
221
28
68
32
139
98
122
2
177
20
41
194
153
49
76
27
29
125
134
44
25
154
192
100
97
96
219
136
51
52
107
190
35
175
26
34
60
187
103
30
59
218
156
146
115
214
111
33
135
143
199
53
56
80
81
3
57
195
42
43
116
38
179
165
186
65
50
163
86
182
66
5
173
137
39
99
207
88
17
172
120
203
209
8
77
178
61
47
105
127
104
4
19
205
126
206
181
75
73
155
161
141
18
167
62
78
90
130
150
138
189
166
7
193
74
169
31
64
6
12
171
124
87
9
95
176
168
202
48
16
174
23
71
55
72
142
114
112
217
132
121
183
123
110
82
164
162
148
128
152
15
180
37
10
212
13
157
197
133
101
22
144
11
63
102
210
213
45
118
201
14
140
93
113
200
40
149
147
145
158
109
46
85
129
170
21
84
67
159
79
36
91
108
119
94
151
196
117
188
70
215
58
216
83
54
185
184
131
198
208
92
89
106

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
10 0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000361800000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.3258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18040154016176966933
12714333 28 10303813181097771270
13533116 47 18337667517357448106
14123238 8 18410575084668379661
1420 363 18410015437566031410
14251764 46 18410854360616572994
17834072 33 18343020033701272221
17834076 25 18410575088958052706
187816 3 15574433215047716837
20621476 8 18339928112825947885
20645477 70 18200315408071471022
20719005 15 18410573985151477133
20767249 213 18408604781543722356
21130983 4 11455886979730968482
23402539 116 18059850675497285861
23521765 1 18341895190345678854
366044 4 18407760343876726003
42788 4 18410855464433802021
8209 1 18410573989446424964

>  <PUBCHEM_SHAPE_MULTIPOLES>
228.24
17.16
0.82
0.62
0.74
0.01
0
-1.9
0.32
0.1
0
0.02
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.509

>  <PUBCHEM_SHAPE_VOLUME>
151.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 953-Decanoic acid, methyl ester (8050)
 OpenBabel04122607053D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.1846   -0.6846   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    1.3636    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -0.4909    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.3240    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.4217    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.5859    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -0.3429   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.2277   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    0.5688   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.6777    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -0.2355   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    0.1396    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4559   -0.0280   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -1.1294    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -1.1529   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.9739    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    0.9756   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    1.0755    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.0751   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -1.2505   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.2227    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.0100   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -0.9833    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.8532   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.9107    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    1.1715   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    1.2636    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -1.3006    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -1.3231   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471   -0.8218    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    0.4340   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -0.9225   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    0.5939   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873    0.5746    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2345   -0.7951   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8050

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
39
88
308
177
172
16
322
45
117
330
15
60
195
298
218
52
276
18
7
312
228
190
56
162
44
285
135
6
139
150
49
340
27
203
297
189
76
313
107
95
8
191
209
331
37
96
216
290
127
323
133
73
25
288
58
128
136
131
326
265
205
29
114
154
158
75
85
250
199
314
17
168
144
249
319
121
207
284
229
316
12
59
36
299
83
223
26
161
113
219
321
242
282
5
102
318
227
78
103
257
171
142
185
272
66
130
211
295
334
28
20
281
292
224
294
153
77
236
222
193
81
112
40
82
163
110
146
87
126
23
235
196
57
204
251
152
303
165
46
200
307
274
115
210
333
342
21
74
35
225
111
283
72
273
187
180
2
155
343
64
245
344
183
62
84
192
138
230
67
213
70
311
234
61
51
255
32
337
277
261
53
253
106
116
3
268
54
159
226
22
65
182
175
256
280
240
160
252
38
33
123
208
48
186
306
239
271
125
108
24
309
140
41
173
266
104
109
317
97
156
305
262
34
11
254
71
10
14
79
215
291
181
55
149
98
293
143
68
50
325
119
315
310
336
86
141
13
89
233
244
148
31
118
124
179
221
90
4
263
69
42
304
120
137
279
270
197
151
93
167
328
238
300
194
301
63
19
231
157
214
241
287
220
188
275
43
129
278
324
264
105
80
202
201
320
332
166
101
94
338
178
259
170
302
134
91
169
206
174
248
47
217
147
164
9
132
339
267
286
92
247
329
30
260
176
296
145
341
269
184
122
99
198
289
212
335
258
243
327
246
232
237

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
13 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001F7200000001

>  <PUBCHEM_MMFF94_ENERGY>
2.1955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408322194597678511
11315181 36 17749114408990625617
12091667 2 18343302574494451923
13533116 47 16660631931145588272
14123238 8 18040434390798057003
1420 363 18412268341196887218
14251718 22 18343021094610863794
14251764 18 18408603651729888370
14251764 46 18130787862954761502
17834072 33 18272931652414928060
17834076 25 18333731321226434986
187816 3 15769777961392231034
20281389 69 18187362134488127484
20645477 70 17845942814486294438
20767249 213 18410575101842954596
22224240 67 14490473114827766984
23402539 116 18272928336773983364
23521765 1 18341895194693458630
33684 2 18409165511405194503
3545911 37 18273215300460584558
42788 4 18410856564483389536
54446538 1 18334859424056394468
59755656 520 18260542350856321687
8209 1 18410573989446424951

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
19.04
0.89
0.6
8.33
0.1
0
0.45
-0.34
-0.37
0
0.07
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.39

>  <PUBCHEM_SHAPE_VOLUME>
164.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 952-Decane, 1-fluoro- (9541)
 OpenBabel04122607053D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.1634   -0.3926    0.0169 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.4558   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.3975   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.3703   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.4786   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.4832   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.3746   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.3908   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    0.4536    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    0.4444    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359   -0.3900    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.0905    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    1.1298   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.0342   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.0619    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.0327    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -1.0167   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.1272   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.1317    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.1321   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.1363    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.0197   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -1.0385    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.0348   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -1.0634    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.1085    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    1.1056   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.1045   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492    1.0464    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -1.0268    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -1.0326   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    0.2527    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9541

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
133
31
167
172
8
85
137
63
41
14
138
15
73
11
140
169
42
89
142
9
159
100
3
46
128
10
64
76
146
47
175
156
50
60
13
68
116
109
53
58
102
123
148
149
27
49
86
150
4
61
29
22
66
135
12
173
16
24
56
7
28
174
117
17
154
168
93
33
171
121
90
30
48
147
152
38
45
101
59
2
74
114
122
23
77
99
32
18
97
20
34
119
87
19
5
115
134
39
26
145
163
40
143
72
21
107
88
164
120
75
55
95
166
82
44
96
130
37
81
165
52
144
69
104
80
105
129
157
110
35
67
127
83
108
98
43
136
126
54
57
155
92
132
118
51
6
113
94
153
131
112
78
125
84
71
162
70
36
91
151
25
160
65
161
103
62
139
79
124
106
111
158
170
141

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.34
10 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000254500000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.6111

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18260830397965574505
12815109 37 18410855464428416833
13533116 47 16588012482117756864
14123238 8 18410575084673667413
1420 363 18410016541625827603
14251764 46 18410572889940104403
17834072 33 18342738558745660597
17834076 25 18410573989451699683
187816 3 15357697483107105797
20645477 70 18200315403750149462
20719005 15 18410573985151477133
20767249 13 18410575084668366661
20767249 213 18335139812522007876
23402539 116 18130782369749683973
23521765 1 18341895194645920901
366044 4 18407760343845083979
42788 4 18410855464486549541
8209 1 18409448089539601860

>  <PUBCHEM_SHAPE_MULTIPOLES>
219.1
15.74
0.79
0.61
0.14
0.02
0
-0.93
-0.3
0.05
0
0.06
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.53

>  <PUBCHEM_SHAPE_VOLUME>
144.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 951-Decane m-pyrol (20657)
 OpenBabel04122607053D

 42 42  0  0  1  0  0  0  0  0999 V2000
    0.3593    0.7990   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0018    1.3307    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.5669    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.7120   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.2484   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.7055   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.2311    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    2.0988    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    0.5401   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -1.4302   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -1.3038    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    1.8181   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    1.0258    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -2.8103   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.6839    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -3.4372    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    1.0228   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    2.4110    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.2506    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.3424    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    2.6448    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    0.9227   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.3775   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.1945   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.4303   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.3118   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    1.0833    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    3.1628    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.8956    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.5418   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    0.6992   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.9534   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -0.7546    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    2.0441   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    2.4360    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243    0.7680   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380    0.8454    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    2.0985   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540    0.4991   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -3.3969   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -3.1718    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -4.5116    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  6  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20657

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
63
99
93
77
51
60
21
40
100
83
76
41
102
6
7
90
78
56
25
95
73
24
5
84
19
28
29
47
96
97
35
33
3
70
81
13
38
1
98
45
88
85
31
94
23
16
9
101
20
49
64
89
27
36
72
86
59
44
26
37
69
8
87
75
18
17
79
39
82
43
71
46
68
92
4
65
62
53
58
103
57
74
11
61
52
50
91
55
30
54
66
80
67
42
22
34
48
15
32
12
14
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.15
14 -0.15
15 -0.15
16 -0.15
32 0.15
33 0.15
40 0.15
41 0.15
42 0.15
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 13 hydrophobe
6 6 10 11 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000050B100000002

>  <PUBCHEM_MMFF94_ENERGY>
23.7283

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18411136973997195316
12730499 353 18410022022357388945
13052359 8 18192150610194383338
13083527 12 18046046190766762448
13380535 76 18410294743737205896
13911882 115 18263097621022962827
204376 136 18335420205204175465
20567600 347 18407761430144326843
20600515 1 17039197949894908112
20645477 70 18340199671345469709
21054139 6 18198329836147451535
21521239 73 17917712396406268588
21524375 3 18411696616794306132
22182313 1 18193584313196143794
22224240 67 18337949095207612585
2297311 6 8357997597132659720
23402539 116 18340199816504471789
23419403 2 17902835961228102034
23558518 356 17612305664523168032
23598288 3 17682409392191306212
266924 1 17773888501697801137
2748010 2 18191897645221386298
298252 57 17346598616288085644
33824 294 18408886200986389097
366044 4 18411697729338554800
3759504 43 18263643025444161868
42630746 31 18341892957026073037
4340502 62 18335144193942485729
474229 33 18336546126733365801
59755656 215 18410577245084870469
59755656 520 18335976566914843132
6138700 20 18340491037653169806
621550 34 18260543382101835597
7364860 26 18268709420358463263
81228 2 17544171131961845264
81539 233 18336259076662271293

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
9.26
3.66
0.94
9.27
3.77
0.02
-10.1
-0.38
-3.07
0.32
-0.13
0.47
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.324

>  <PUBCHEM_SHAPE_VOLUME>
195.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 950-d-Camphor (159055)
 OpenBabel04122607053D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.5236    0.3669    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    0.2884    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.5208   -0.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6028   -1.2103    0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0159   -0.5640   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.7483   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.1836    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.0317    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.5153   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    1.1276    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.9190   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -1.7778    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.2453   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.8477   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -2.6478   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -2.0000   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -0.9376    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.1053    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    0.0122   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.1571    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.5824   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.7384    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    1.1504    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.1710    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.2768   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.9524   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    2.6250   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
159055

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00026D4F00000001

>  <PUBCHEM_MMFF94_ENERGY>
45.5559

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17059765714998756366
12423570 1 12422631371166221126
13024252 1 15800102487933614696
137420 1 14041462299427463767
15557651 10 18343009008662726072
16945 1 18270977781365510386
369184 2 15648437035393806496
5084963 1 18337934723750752232
68250623 7 16696424186418110912

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.05
1.72
1.52
0.05
0.02
-0.01
0.43
-0.35
0.01
0.3
-0.11
0.07
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.959

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 949-Daucosterol (5742590)
 OpenBabel04122607053D

101105  0  0  1  0  0  0  0  0999 V2000
    5.4239   -0.1538   -1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845    1.1853   -0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -2.4203   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013   -1.7050   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9648    0.4553    1.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146    3.4718    1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.0068   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2039   -0.4738    1.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8746   -0.9367    0.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2437    0.2264   -0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4145    0.3235    0.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6105    1.2284   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.2145   -1.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0041   -1.4532    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.8902   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.8591    1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.3933    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622    0.5432    0.2183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5974   -1.0700   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -1.0050   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.0697   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -1.5060    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -1.1091   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -1.2050   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.8260   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468    0.8090    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.1083   -0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6630    1.6852   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2513    1.1446    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673    0.0291   -0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3835   -0.1379   -0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3338    0.5043   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0883   -1.2607    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5151   -1.0937   -0.6681 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1798    1.7338   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4065    0.7766    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6616   -1.0245    0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7145   -2.4408    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    1.2750    0.9481 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0639    0.4231    0.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1968    2.7470    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    0.3782    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -1.7939   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.0093    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    1.2285    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    2.0456   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    1.6250   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.4553    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.5431    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    1.8182   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.2436   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.5132    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -1.6346    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.6989    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -2.3693    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.3627   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -1.9250   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.4726   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -0.6668   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.7926   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.5594   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -2.0393    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.9712   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -1.5066   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.5540   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.6732    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -1.9205   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.7831   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.2507   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173   -0.0279    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5249    1.6658    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.7799    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    1.3603   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    2.5601   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    2.0184   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2096    2.0764    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8664    1.3791    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3294   -0.2116   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -0.4786    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7107   -0.2984   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444   -1.0648    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0884   -1.5871    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.8767   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3690    1.5910   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9813    2.6453   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1016    1.9037   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3466    1.0745   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1122    1.5842    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6195   -0.1132    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -1.5455    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020   -2.6321   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7756   -2.2729   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6388   -3.3444    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535    0.9354    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    0.8294   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -2.6305    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    3.1622    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    2.8983    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -1.6314    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994    0.1032    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    3.3256    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  2 39  1  0  0  0  0
  3 34  1  0  0  0  0
  3 96  1  0  0  0  0
  4 37  1  0  0  0  0
  4 99  1  0  0  0  0
  5 40  1  0  0  0  0
  5100  1  0  0  0  0
  6 41  1  0  0  0  0
  6101  1  0  0  0  0
  7  8  1  1  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  6  0  0  0
  8 14  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  6  0  0  0
 10 15  1  0  0  0  0
 10 44  1  0  0  0  0
 11  7  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 45  1  0  0  0  0
 12 15  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 22  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 18 56  1  6  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 29  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  1  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 78  1  6  0  0  0
 31 34  1  6  0  0  0
 31 79  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 80  1  0  0  0  0
 33 38  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 37  1  1  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 40  1  1  0  0  0
 37 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 39 94  1  0  0  0  0
 40 95  1  6  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5742590

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
11
61
55
15
30
23
60
47
35
51
18
19
40
49
54
26
38
14
56
6
48
16
25
10
52
37
27
20
53
34
2
8
9
21
28
62
57
42
22
31
44
45
50
46
13
32
59
43
17
36
58
5
33
41
7
39
24
12
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
100 0.4
101 0.4
13 0.14
17 0.14
2 -0.56
20 -0.28
22 -0.29
24 0.14
27 0.28
3 -0.68
31 0.56
34 0.28
37 0.28
39 0.28
4 -0.68
40 0.28
41 0.28
5 -0.68
6 -0.68
62 0.15
96 0.4
99 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 3 donor
1 38 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
3 32 35 36 hydrophobe
5 7 8 11 14 16 rings
6 13 20 21 24 25 27 rings
6 18 26 29 30 32 33 hydrophobe
6 2 31 34 37 39 40 rings
6 7 8 9 10 12 15 rings
6 9 10 13 17 20 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00579FFE00000001

>  <PUBCHEM_MMFF94_ENERGY>
126.3678

>  <PUBCHEM_FEATURE_SELFOVERLAP>
96.586

>  <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 13901907800480894587
10580692 12 18113621149862380482
11135926 11 17385719192807688131
11443803 9 18408885144488491755
11456790 92 16732709354958305173
12089408 11 16917073222561453435
12664476 115 17312822675676267389
12758862 56 16660651790663375157
12838862 33 17676482852987771083
13617811 41 14405188361859237562
13740195 50 18343301487936330339
13811026 1 18113907069539645859
14251764 46 16298108675080324175
14344974 52 18343581863601815043
14359421 15 12108047948989714760
15065858 18 18411418410630326263
15131766 46 17700683228929037600
15289351 153 17894630332405836325
15320294 125 15719391754966385866
15347591 1 16734694067760978815
15840311 113 18272937120346334580
16728433 110 18343584041145309985
16992752 21 13470692542812361763
17686467 74 18131354116318763537
1818759 1 10087638204641087505
19301679 30 14418400059055103874
19315958 150 17704358753437598990
21792934 111 18259704502132647164
21792961 116 14923937951748576671
232437 2 12324244966848749689
24771293 8 18041284271323423437
24893992 56 17023193747142118569
3092352 35 16917348113274451582
335352 9 17530975682447826878
3383291 50 17458349671648899682
3525247 94 18409447003335824219
4173938 188 18272650182097721019
437795 160 18261956357854604507
439807 62 12829204482319357840
5381727 24 17313108571203038619
54583773 228 14764629711889166889
6081469 158 14418134019299747006
6126387 218 18409167727829897843
9663363 56 13623532368718883158

>  <PUBCHEM_SHAPE_MULTIPOLES>
808.54
40.27
2.18
1.74
14.04
0.42
0.07
6.77
-7.63
-1.22
-0.46
-1.09
0.22
3.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1672.876

>  <PUBCHEM_SHAPE_VOLUME>
460.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 948-Daphylloside (21602024)
 OpenBabel04122607053D

 57 59  0  0  1  0  0  0  0  0999 V2000
    0.7348   -0.1446   -0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -1.6473   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3519    0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -0.7232    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.7302   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.5241   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.0033    0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    3.4419   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -0.5741   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -0.4349    3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180   -2.8222   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    4.5322   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    0.6463   -0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9090    0.2175    0.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5216   -0.5553   -0.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9731    0.4330    1.5832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1308    1.6232    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.5013    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -1.1544   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.9412   -0.4695 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8910   -1.0129   -1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1397   -1.7239   -1.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5646   -1.1694    0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3745   -1.1165    1.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0042    2.5846    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.9454   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -1.6399   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -0.4584    2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    4.3771   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549   -0.8889   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    5.2048   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    1.1531   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.9467   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -0.9352    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.7514    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.0850    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.9572   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.0076   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -2.8073   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -0.1694    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -2.1254    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    3.1943    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    2.0429    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.9109   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.5000    3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0091    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.5774    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -2.6267   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.5675   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -2.8898    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.0073    4.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175    0.0481   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -1.4007    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1647   -1.5053   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    5.7276   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    5.9479   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    4.5650   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  5 48  1  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 51  1  0  0  0  0
 11 27  2  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  1  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  1  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 13  1  1  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  1  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  6  0  0  0
 20 37  1  0  0  0  0
 21 22  1  1  0  0  0
 21 38  1  0  0  0  0
 22 23  1  1  0  0  0
 22 39  1  0  0  0  0
 23 24  1  1  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 24 41  1  1  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21602024

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
37
9
26
31
27
20
29
4
24
19
30
23
15
13
39
17
5
36
34
28
35
18
11
3
2
6
33
21
25
14
32
10
22
8
38
7
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 -0.68
11 -0.57
12 -0.57
13 0.14
14 0.14
15 0.56
16 0.42
17 -0.28
18 -0.29
19 -0.12
2 -0.36
20 0.56
21 0.28
22 0.28
23 0.28
24 0.28
25 0.42
26 -0.07
27 0.71
28 0.28
29 0.66
3 -0.56
30 0.28
31 0.06
36 0.15
4 -0.68
44 0.15
45 0.4
48 0.4
49 0.4
5 -0.68
50 0.4
51 0.4
6 -0.68
7 -0.68
8 -0.43
9 -0.43

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
5 13 14 16 17 18 rings
6 2 13 14 15 19 26 rings
6 3 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
01499EE800000001

>  <PUBCHEM_MMFF94_ENERGY>
75.6898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
91.585

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17266402188326775736
11135609 187 17833559264110229028
11595378 159 18267295452948465954
11763715 3 17969487230874952512
11963148 33 17260741271497910287
12788726 201 17752197293149641041
133893 2 18193013718522812537
13540713 5 17914357868783544409
140371 6 18130522881074909287
15664445 248 18410009952882394427
1813 80 18410854369243521833
19026451 147 18334577979787578412
19315092 285 16952221310951290064
20600515 1 18267283482405003027
21033648 29 17631717301830035515
21133665 82 17545327836250965580
21304303 282 17107862519769314461
23366157 5 18046062924328853181
23559900 14 18129947900617170935
23598288 3 17680433243046693744
244849 19 17460326675281163145
3187 122 18340754954049375640
3411729 13 18048311434023743389
394222 165 17760358190520560201
469060 322 18340496577406802651
5104073 3 17130989750928608754
6287921 2 17702936063180221784
90316 7 18338519612360360596
9841814 1 18261384606916795577
9981440 41 17255115649685551688

>  <PUBCHEM_SHAPE_MULTIPOLES>
567.53
10.95
4.69
2.32
5.04
10.18
-1.22
-11.57
-0.18
-1.42
2.72
-2.55
-0.3
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1192.422

>  <PUBCHEM_SHAPE_VOLUME>
314.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 947-Damnacanthol (160474)
 OpenBabel04122607053D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.9285    2.0709   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -2.3983   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.4118   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.8413    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.6217    0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.2564   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -1.1151   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.7396   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.6812   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -0.6902    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -0.1490   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.2047   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.6385    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -2.0034   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -1.5177   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    0.3618   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    1.5694   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -1.1734    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447    1.0837    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711   -0.2847    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    2.8106    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -3.0732    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -0.3686   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    1.2791   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    2.6411   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -2.2358    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    1.7734    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -0.6603    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -3.3011   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.8162    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    2.9000    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    2.3521    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.9575    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160474

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.09
11 -0.14
12 0.4
13 0.4
14 -0.15
15 0.08
16 0.42
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.28
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
33 0.4
4 -0.57
5 -0.68
6 0.09
7 0.09
8 0.08
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
6 6 7 8 11 14 15 rings
6 6 7 9 10 12 13 rings
6 9 10 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
000272DA00000002

>  <PUBCHEM_MMFF94_ENERGY>
75.1571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16896519785748520707
10608611 8 18410575119349975349
10616163 171 18339084916124912175
10967382 1 18410013234247698214
11132069 177 18409448072375537377
11471102 20 18410009905816946431
11578080 2 16986582311486150707
11680986 33 18408892862006132491
12011746 2 18411141316203610380
12251169 10 18410855485929627124
12403259 226 18336543811693239373
12403814 3 17458060469556089397
13140716 1 18266173031795938224
13221675 6 18409450275836379991
138480 1 18410576175806889900
14178342 30 18049995898526764714
14223421 5 18266464389365770283
14790565 3 18193002736555369252
14866123 147 16973372366362334522
15196674 1 18409731716616843591
15442244 35 18338801108843504231
15536298 74 18341333301296899366
1601671 61 18410294718363067068
16945 1 18410295830421954150
17804303 29 18410298029429515444
1813 80 17095527279363560252
18186145 218 18271253729009448421
19591789 44 18193558861177684726
200 152 18130782352965382101
20510252 161 18270400490653736873
21267235 1 18337402586051279743
21279426 13 18194121819725874100
21421861 104 17895747384173290138
221490 88 18335994128846432987
23227448 37 18270398420363416671
2334 1 17977950420844773268
23402539 116 18341324565649878719
23463225 33 18408326566531468583
23559900 14 18341612582088621206
2748010 2 18121787389428954102
335352 9 18193558874252244255
34934 24 18411133654045556310
350125 39 18337678644926277201
5104073 3 18338238163343300187
69090 78 18411980269472293263
7364860 26 18413671322597811596
7832392 63 18340205292571728910
9709674 26 18411425037401347935
9981440 41 17833544978879496104

>  <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.16
2.83
0.69
1.88
0.05
-0.04
0.53
-0.59
-0.97
-0.23
-0.23
0.13
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
903.758

>  <PUBCHEM_SHAPE_VOLUME>
211.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 946-Daidzin (107971)
 OpenBabel04122607053D

 50 53  0  0  1  0  0  0  0  0999 V2000
    3.6165    0.5475   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6578   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211   -0.5749    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    2.1958    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -2.3504    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    3.1562   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.5806    1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.3260   -2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535    0.9353    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -0.1513    0.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8738    1.1922    0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086   -1.2063    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3943    1.5840    0.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6759   -0.6751    0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499    2.8627   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.3583   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.1153    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.2965   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.8104    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.7483   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -0.9910   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.4198   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.1975    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.2962    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.0991    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    1.4226    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138   -0.9425    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    1.7033    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -0.6617    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207    0.6612    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -0.0476    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588    1.1196   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.5397   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.7461    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -0.5168    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.7453   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    3.7174   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    0.1216    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    2.9698    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -2.9946    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.3911   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.1781    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -1.4847   -2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.9470   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -0.1592    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    2.2460    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862   -1.9790    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    2.7382    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -1.4777    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9774    1.8995    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
  5 12  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  6  0  0  0
 10 31  1  0  0  0  0
 11 13  1  6  0  0  0
 11 32  1  0  0  0  0
 12 10  1  1  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  1  0  0  0
 14 12  1  1  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107971

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
16
80
2
54
90
49
18
14
19
71
35
30
62
46
78
43
32
60
22
8
33
20
52
53
7
87
84
28
58
61
65
57
34
79
5
37
70
74
55
9
39
81
11
50
21
4
38
59
82
91
26
69
12
92
85
66
24
41
23
45
6
27
29
73
42
77
89
25
44
75
83
56
72
3
10
48
64
47
17
13
31
51
36
86
15
67
68
40
63
76

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.09
21 -0.15
22 0.47
23 -0.01
24 -0.07
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings
6 25 26 27 28 29 30 rings
6 7 19 20 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0001A5C300000001

>  <PUBCHEM_MMFF94_ENERGY>
99.5103

>  <PUBCHEM_FEATURE_SELFOVERLAP>
86.368

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272932717888928119
10162869 55 18341039792407427127
10165383 225 17313391132722325506
10673678 19 18131356348767716468
10939801 23 18271525407530773760
11456790 92 18114178614483481536
11524674 6 14273463583054089593
11646440 116 16370730314061539325
11719270 70 17774721978482248575
11796584 16 11458430128598300673
11828532 37 15912758517824036582
11991303 11 17632572786385591783
12107698 1 18334856086861439712
12236239 1 18060134366946354350
13533116 47 17749951055582439602
13540713 4 16010696227779052567
13617811 41 16415482644825129169
13685833 64 8935000365095813643
13911987 19 16845570878027898589
14294032 229 17131284454092803337
14705955 166 17458616792201783317
14849402 71 18188214302775140484
15131766 46 18196649820708640532
15183329 4 16415764137108276817
15419008 145 18263353708221627168
15419008 47 17313379011243221548
1577012 14 18060132185218733422
16989713 51 16844715578399252135
18335252 114 18060698377424492316
19301679 30 17976251345596851690
19319366 153 17274821307706063919
20157964 124 18342742888400015330
20505436 4 18201432628171363286
20511986 3 17774709974850028672
20812841 46 18113617854994717441
21033648 29 17749951176110042240
21130935 74 18113901533343087451
21150785 3 12463566279615991139
21298829 104 18271239543171066744
21641784 216 16558483997815850625
21792934 111 17240765065360641421
22122407 14 18339372932162871744
22224240 67 17967532368168604603
22956985 138 13553126133349791088
23559900 14 15430614946893646095
23569914 2 17759471769997398469
23576562 1 16558169619590926977
24771750 20 16700037495408035809
25269216 80 15697142101938025357
2838139 119 18413101771496506181
312425 54 17676206887721288091
3383291 50 14707214314246136489
3472631 163 16773512282961994872
34797466 226 18272380737619285807
397830 11 18188222004125879115
4073 2 17895762910142708394
4144715 1 18335994068864467123
4325135 7 18343865515842120875
4340502 62 18409732829014113831
5080951 261 17241597502626256051
54039377 194 11025782190700852096
57724786 102 18114463491559781924

>  <PUBCHEM_SHAPE_MULTIPOLES>
564.56
21.92
2.26
1.35
14.49
1.62
0.47
8.34
-6.25
-3.4
0.29
0.05
-0.42
-0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1235.977

>  <PUBCHEM_SHAPE_VOLUME>
302.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 945-Daidzein (5281708)
 OpenBabel04122607053D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.3932    1.8482   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.9767   -0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    0.3319    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -0.2120    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.5382   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.3524   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.7889   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -0.8260   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.2056   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.5675   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -1.5780    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.0839    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    0.1514   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.1189    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.0475    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.2804    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859    0.0114   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.0214    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -0.0750    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    2.4940   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -2.6183   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    2.1178    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    0.2162   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    0.1580    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -2.0945    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.0295   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.0886    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -0.5021    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -0.2312   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281708

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.07
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.53
5 0.09
6 -0.01
7 0.08
8 0.47
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 1 5 6 7 8 10 rings
6 5 7 11 12 15 16 rings
6 9 13 14 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
005097AC00000001

>  <PUBCHEM_MMFF94_ENERGY>
57.5514

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968370256633239680
11287383 113 17022626398614723756
11471102 20 18409729564964653404
11796584 16 16370724812013326466
12107183 9 17053603811471863155
12236239 1 17775567537720803681
12403259 415 18334283284374510229
13140716 1 18194681690836778864
13760787 5 18412263939040051324
13862211 1 18410852136419917954
14386348 63 17894633656034627371
14573314 32 16877939408499587267
15196674 1 18338797797719066156
15788980 27 17167865274551991211
15848702 151 17917437462422305663
1813 80 18270977755722749436
19489759 90 16153425039091981463
200 152 18343861109147672457
20279233 1 17749113283366231387
20645477 70 18335699395316417398
21033648 29 18114727300634338365
21267235 1 18411705349016563998
21641784 216 18042423369285531164
23175994 123 18114186337061532429
23402539 116 17489867137334273476
23536379 177 15913334580866259950
23557571 272 16877938313288254229
23559900 14 16877941590638528986
26918003 58 18259706704854394289
2871803 45 18187928335610082826
33824 294 18335419041632080810
34797466 226 16153721911431886366
34934 24 18410568531287011122
3545911 37 18410856581178176426
4340502 62 16660361480938398138
5104073 3 18266171739232465232
542803 24 17418375791895160137
602551 16 16298395707080156266
69090 78 18413668028300165654
7495541 125 17168435951130641493
77492 1 17703791431576247221

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.5
1.43
0.92
2.35
0.08
0.01
0.64
0.19
-1.32
-0.02
1.1
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
821.631

>  <PUBCHEM_SHAPE_VOLUME>
194.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 944-D-(plus)-Arabitol (94154)
 OpenBabel04122607053D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -0.1666   -0.6712    1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    1.7127    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.0458   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -1.4305   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -1.2603   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.2205    0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000    0.5349   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2704    0.6317    0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5934   -0.2533   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -0.0892    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.1060   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.8545   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    1.5324    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    0.3490   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.5405    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    0.5649    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.3692    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    0.1161    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    2.2145    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    1.7141   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.1539   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -1.6661    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94154

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
17
12
19
8
7
13
5
16
14
1
18
10
4
11
6
15
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016FCA00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.9484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.763

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14692571056619919455
12716758 59 18057880251712552561
12932764 1 18131078142371868424
14128692 85 18410852178815449678
15310529 11 17917986191949902144
20653085 51 16588021320922905853
21061003 4 15410894076156832058
21293036 1 16805327703624779806
23235687 12 17489310814573386217
23552423 10 18334294262183902231
24536 1 17968672617186259712
29004967 10 14908185278104840219
369184 2 17704068469350535896
5084963 1 18113897156385673036

>  <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.01
1.33
1.02
0.21
0.11
0.05
-1.26
-0.56
-0.25
-0.1
0.07
0
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
326.924

>  <PUBCHEM_SHAPE_VOLUME>
110.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 943-Cytosporin (146683196)
 OpenBabel04122607053D

 56 58  0  0  1  0  0  0  0  0999 V2000
   -1.7222    1.8931    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -0.7333   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -0.5754    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -1.5763    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.6553    0.9899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9794    0.7163    1.9602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8331    0.5807   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4680    0.1825    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.6937    1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7474   -1.1890    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4860   -1.2011   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    0.8687   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.9183   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.0875   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -2.6495   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -0.3911   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    1.1985   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    2.5454   -2.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    1.2409    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.5342    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    0.3942    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   -0.9049   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -2.0043    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -3.2843   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    0.3463    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.3107   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    0.9021    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    0.1196    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    1.4730    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -1.9153    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.4870   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    0.7313   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -3.2634   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -3.1122   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -2.6891   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -0.3422   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -0.8335   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    0.6440   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.6492    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.3907   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -1.5646    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    3.1745   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.6824   -3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.9160   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.0703    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.4390    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    1.7595   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    0.2091    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978    0.7150    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -1.2514   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -0.7185   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -2.2133    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -1.6678   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779   -3.1156   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -3.6659   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -4.0569   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 39  1  0  0  0  0
  4 10  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  6  0  0  0
  6 25  1  0  0  0  0
  7  5  1  1  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 10 30  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  3  0  0  0
 17 40  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
146683196

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
59
31
45
11
5
57
33
23
55
22
34
50
42
15
62
56
47
60
29
26
40
51
16
67
9
49
4
52
17
28
20
66
6
53
46
10
39
13
37
2
68
25
35
58
14
32
3
61
36
18
7
38
19
43
65
27
30
12
48
24
41
64
63
21
8
54

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.3
10 0.28
11 0.28
12 -0.28
13 -0.14
14 0.14
17 -0.15
19 -0.29
2 -0.56
20 0.14
25 0.1
3 -0.68
39 0.4
4 -0.68
40 0.15
41 0.4
45 0.15
5 -0.04
6 -0.05
7 0.51
8 0.09
9 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 11 15 16 hydrophobe
5 19 20 21 22 23 hydrophobe
6 2 5 7 8 10 11 rings
7 1 5 6 7 9 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_CONFORMER_ID>
08BE353C00000001

>  <PUBCHEM_MMFF94_ENERGY>
44.4451

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.942

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16986321465426838712
10319926 262 16414652453759292628
10906281 52 16127834980061836537
10928967 22 18263647277968836558
11578080 2 18197513830373131613
12107183 9 17841727214149173376
12236239 1 18337958995038353025
12422481 6 16056614109845095438
12467345 10 18131357379950309786
12633257 1 16629973238567753811
12839892 36 16988567883583262574
13167823 11 18272656736169705424
13533116 47 18271810155266198098
13583140 156 17489295361808784208
13911987 19 16371303198295629538
14341114 328 17346327019889025670
15163728 17 13046489892247604238
15209294 21 12391519697452275588
15475509 35 17773305949424119010
15475509 8 17676202434188387757
15848702 151 18334015016701530040
16728300 4 17917706894590878407
16945 1 16227720268679743721
17357779 13 17385437743742861740
17492 54 12324239498949505359
17780758 139 17773873109009596570
17857418 61 18060416915612030882
17870717 6 16732702748533199555
17959699 21 11386362647740712494
1813 80 18187093883256603924
18186145 218 15430860164025417261
19377110 9 17202748411368897176
200 152 18114457967556358889
21344244 181 18041286555334058978
21637258 2 18341324608546816891
22182313 1 15359386483544627925
22620623 9 17750225924925686212
22849339 104 15285655321039375026
23175994 123 17023187179636352781
23379529 103 17244438709096370843
23419403 2 15163763020040741441
23559900 14 18130210649172682385
266924 87 16588850301119226632
2748010 2 12279105290001436913
2838139 119 10737274741228105214
474113 269 17346306099504514383
484985 159 17979633438603621068
5104073 3 16773517784161103874
568465 68 14763801861137557641
57100710 210 18060425724089100560
6034566 193 11963687560217104628
6786 2 17471850303895495597
7970288 3 17985261035146569015
9981440 41 15050332177184762800

>  <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.1
2.66
2.14
15.78
1.55
0.59
10.59
0.15
2.06
1.26
-1.82
-1.02
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
966.48

>  <PUBCHEM_SHAPE_VOLUME>
271.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 942-Cyperene (99856)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.0250   -0.1373   -0.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1050    0.9880   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.8463    1.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6598   -1.5654   -0.4508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8015    0.2205    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    0.7789    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -0.0345   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -0.4465    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.7092    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -0.1960   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.1969    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.7930   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    2.4279   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.7394   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.5768    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    1.7014    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -1.7176   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.7828    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.1472    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.7772   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.9377   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.5181    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -0.4053    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -2.5373    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -2.0015    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.2262   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.4624   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.1648   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8564   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.5724   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405    2.6726   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    3.1680   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    2.5854   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -2.6815    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.7842   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -3.6913   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.8581    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -0.2617    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.4273    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  1  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99856

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.14
11 -0.28
15 0.14
5 -0.28
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 12 13 hydrophobe
5 1 5 7 10 11 rings
8 1 2 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001861000000001

>  <PUBCHEM_MMFF94_ENERGY>
60.0572

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.285

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18048057421046337132
10863032 1 18120122651377894234
10948715 1 17752795633575312228
12326174 3 18041580047601966578
12423570 1 12061466239926850392
12808571 1 18194422171215861965
13024252 1 15288984444806404378
13839132 238 15913319191534266873
141345 1 14864547469790159494
14817 1 8538536113042240300
15557651 10 17605574346636433772
16945 1 17530685428584024828
20511035 2 17315041485693463484
23419403 2 15536354714001703091
23559900 14 17988378065492144460
2748010 2 17762588734989405946
430814 3 18194700360532139069
5084963 1 18194656345749396863
528886 8 18339101344284830292
54276843 12 17773056171057535414
81228 2 16819695301132392376

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.21
2.11
1.71
1.77
0.83
0.04
-0.46
0.61
-0.65
-0.41
-0.02
-0.28
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.098

>  <PUBCHEM_SHAPE_VOLUME>
169.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 940-Cyclotetradecane (67524)
 OpenBabel04122607053D

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.9079    2.4953   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.8954    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    2.3005    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    2.2586   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    0.8805    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.4798    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -0.1620   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.3271   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -1.5974   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -0.7895   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -2.1039    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -1.6339    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -2.5042   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.8463    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    3.5712   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.0574   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    2.2477    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    0.8083    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    2.9720    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    2.6277   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.1049   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.3314    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.5998    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.8924    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    2.1780    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.1190    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.0171   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.0499   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.7442   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -0.1067    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.6527    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.2680   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.3653   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -1.4480   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -1.3573    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.9885    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -2.0077    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.0206    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -3.3938   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -1.7285   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -3.4213   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -3.5079    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67524

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
12
11
14
15
4
13
7
16
10
8
2
9
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000107C400000001

>  <PUBCHEM_MMFF94_ENERGY>
8.9879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410574028159282797
13618510 140 18193554690885382916
1420 336 18410855434395541186
14251705 54 17904205076278965115
14251711 518 18268139873166697711
14251745 187 18341889744675528368
21249577 28 18193557761787090346
2334 1 17833551571400677877
2748010 2 18266464389128347894
2897 32 18410575050314078517
44154327 71 17690851059958889481
59345606 82 18410856533875384027
5939293 188 18267862770466388930
66348 1 18410575071836296750
8199 65 18193558869946564556

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
4.91
4.04
0.81
0.48
0.5
0
-0.77
-0.03
-0.41
0.02
0.02
0.03
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.522

>  <PUBCHEM_SHAPE_VOLUME>
179.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 939-Cyclosativene (519960)
 OpenBabel04122607053D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -0.7020    0.8771    0.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3569    0.9071   -0.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2406   -0.3695   -0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1730    1.4998    1.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933    0.3127    1.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8776    1.0158   -0.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6927   -1.0028    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    2.2880    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7337    1.7812    2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    1.1646    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    2.3504    2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    3.0543    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.5574    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    1.4404    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    3.8715   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.2898   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.9900   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    0.0781    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    0.4439   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -1.7139    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -1.4735    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    3.1600    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    2.5279    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.8990    3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.4197   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    1.1446    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.1457   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    3.3897    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.7750    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    3.2013   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    3.3623    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.8186    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    2.7506    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    1.2199   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    1.7368    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.5310    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    4.6865    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    4.1737   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    3.7747   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 10  1  0  0  0  0
  2  3  1  6  0  0  0
  2 16  1  0  0  0  0
  3  1  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  1  1  1  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  5  1  1  0  0  0
  6  2  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  6  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
519960

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
331

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAYMAAAAwAAAABgAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.0<SUP>2,4</SUP>.0<SUP>3,7</SUP>]decane

>  <PUBCHEM_IUPAC_NAME>
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethyl-8-propan-2-yl-tetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.02,4.03,7]decane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XBWACJDEQIZTPR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
204.187800766

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2(C3C1C4C2(C4C3)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCC2(C3C1C4C2(C4C3)C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  10  3
2  3  3
3  7  3
4  12  3
5  7  3
6  8  3
8  13  3

$$$$
NMPC 938-Cyclopropyl carbinol (75644)
 OpenBabel04122607053D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.1138    0.2343    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -0.0533    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.6139    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.8427   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.4098   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.0195    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.8796    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.2469   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    1.1879   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.5551    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.1358   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -1.4886   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.1932    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75644

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.1
13 0.4
2 -0.19
3 -0.2
4 -0.2
5 0.38
6 0.1
7 0.1
8 0.1
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001277C00000001

>  <PUBCHEM_MMFF94_ENERGY>
8.4274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9078849462788996523
20096714 4 18189618237310157205
21015797 1 10374996680745559819
21040471 1 18117843187848803493
24536 1 17560240210917911234
29004967 10 17275390923152737331
5460574 1 9295293836948694362
5943 1 13325711050762718425

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.33
0.87
0.68
0.9
0.05
-0.01
0.09
-0.01
-0.27
-0.04
-0.01
-0.01
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
177.323

>  <PUBCHEM_SHAPE_VOLUME>
63.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 937-Cyclopropanebutanoic acid (19758456)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7221    0.6378    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.3084   -0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.1059   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.8011    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    0.3952   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.6982   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.1164   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.7148    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.1142    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -0.5945   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.6830    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.7723    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    0.2276   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.3172    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    1.1592    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.5225   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.5709   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.9528    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    1.1335    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.5338   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454    0.1067    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19758456

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
18
9
10
13
14
21
7
17
1
19
3
15
5
6
12
16
11
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.1
11 0.1
12 0.1
13 0.1
14 0.1
2 -0.57
21 0.5
3 -0.19
4 -0.2
5 -0.2
6 0.09
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 1 2 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
012D7D7800000002

>  <PUBCHEM_MMFF94_ENERGY>
9.6592

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17917994970673105812
11062470 55 18273214201022744825
12932764 1 17346306098924004692
14325111 11 18410855455949239093
190213 19 18260548922313734613
20201158 50 18335421265955440307
20279233 1 18333168371030531035
20281407 28 18408327683075246361
20645477 70 18271520884217515791
21293036 1 11386371452165193309
22485316 2 18334852822955014667
3248919 1 18186802491200256909

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.05
0.99
0.69
0.61
0.15
-0.01
0.37
-0.6
0.2
-0.01
-0.19
0.03
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.167

>  <PUBCHEM_SHAPE_VOLUME>
108.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 936-Cyclopropane octanal, 2-octyl- (550143)
 OpenBabel04122607053D

 56 56  0  0  1  0  0  0  0  0999 V2000
   -6.5281   -4.1049    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    3.5116   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2227    3.6251    0.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9114    4.8574    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    2.9129   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    3.3897    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    1.3987   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    1.9245    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    0.7953   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.6164   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.7135   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.1581    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -1.3248    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.0867   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -2.8383   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -1.5385    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -3.5043    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482   -1.8221   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -5.0121    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -3.2444   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    3.3000   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.3139    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    5.5337   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    5.3523    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    3.1402    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    3.3900   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    4.0269    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    3.6805   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    1.1724   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.9202    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.2789   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    1.6582    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.9956    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    1.2802   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.8619   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    2.2720    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -0.9108   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -1.1935    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -0.5008   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.0929    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903   -0.8613   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -1.1128    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    0.5867    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    0.1452   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -3.0479   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -3.2932    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -1.7646    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323   -2.2156   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -3.0680   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -3.2872    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -1.1651    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -1.6290   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -5.2675   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -5.4337    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489   -5.4862    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131   -3.4773   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
550143

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
38
86
87
3
57
50
69
5
47
14
83
32
85
59
70
52
2
56
46
34
73
16
30
39
33
22
45
6
66
61
4
79
13
41
75
44
84
62
74
71
17
65
82
27
76
15
20
24
43
60
48
25
12
88
80
37
67
36
54
11
8
77
68
28
63
35
42
81
64
51
21
31
29
23
40
58
7
72
78
49
18
55
10
19
9
53

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
18 0.06
2 -0.19
20 0.45
21 0.1
22 0.1
23 0.1
24 0.1
3 -0.19
4 -0.2
5 0.09
56 0.06
6 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000864FF00000001

>  <PUBCHEM_MMFF94_ENERGY>
6.4643

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18265336298999869540
11197282 1 18410294722194012035
11409948 35 18339358695754910127
11463208 1 17900550279051447979
117089 54 18411142415658021002
11761917 116 18339368462188710430
11801155 225 17182782065577071098
12107183 9 18271260343877172849
12645989 146 18410862018850029002
13533116 47 18054795254757578273
13911852 28 18411418440663767181
13955234 65 17768528636158725793
13989917 61 18193840581252705803
14344974 204 18124595276599107422
14429380 30 18337956688662098166
14866123 147 18196658398038152425
15019793 15 17764026170418525815
15152005 1 18341331115175461822
17492 89 18411135839899437104
20691028 202 9294992558421516650
20843269 155 18337671893881168730
21307412 95 18191294988722965325
21360442 33 18267298914945047639
23569914 152 18125406819564472909
2835820 82 18338517577469619531
5047190 6 17701508867270849671
636775 72 8644470906632930206
6441014 3 18339641114490126850
7808743 9 9294416410112878524
7970288 3 18410854330726063630
88748 71 18410014364178161549

>  <PUBCHEM_SHAPE_MULTIPOLES>
405.72
21.05
8.41
0.69
7.99
0.97
0
45.47
-0.33
-4.65
0.49
0.03
-0.09
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
752.328

>  <PUBCHEM_SHAPE_VOLUME>
255.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 935-cyclopropane (6351)
 OpenBabel04122607053D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.3185    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.3483   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.3483    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.2127    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.2126   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.1357   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.1356    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6351

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.2
2 -0.2
3 -0.2
4 0.1
5 0.1
6 0.1
7 0.1
8 0.1
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000018CF00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.9922

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17906453581894984133
21015797 1 18411699885074131015

>  <PUBCHEM_SHAPE_MULTIPOLES>
61.74
0.99
0.99
0.62
0.16
0.05
0
-0.05
0
-0.16
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
106.192

>  <PUBCHEM_SHAPE_VOLUME>
42.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 934-Cycloprop(e)azulene (15549266)
 OpenBabel04122607053D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.5837    1.1593    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    2.0538   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.6343   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    0.6342    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.5650   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    1.2784    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -1.8857    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -1.7717    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -1.0011   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    0.2877   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.5718   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    2.5721    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -0.6955   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    2.3383    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -2.8965    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.9435   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -2.6938    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.4042   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15549266

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.04
10 -0.15
11 -0.15
12 0.1
13 0.1
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.12
3 -0.04
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 4 5 7 10 11 rings
7 1 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00ED435200000001

>  <PUBCHEM_MMFF94_ENERGY>
81.2969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.177

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410012143299670645
12423570 1 11881555299784034826
12524768 44 18269280221253775295
12897270 3 18410572924320987348
13380535 76 18194114127771781837
16945 1 18410575119154738054
18185500 45 17978229683771064039
193761 8 15312098133115928998
19973954 147 18410858763163747268
20871998 184 18200598110854634959
21040471 1 18338798909978387296
22802520 49 18199772326240888222
2334 1 18338517434848617900
23552423 10 18260831548352269102
23559900 14 18055361233000657718
241688 4 18123184873034518875
2748010 2 18266462001137022509
5084963 1 18201998798373582576
528886 8 18194396693385524584
66348 1 18410009918543495135

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.5
2.14
0.62
1
0.11
0
-0.27
0
-0.8
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.91

>  <PUBCHEM_SHAPE_VOLUME>
117

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 933-Cyclopentaneundecanoic acid, methyl ester (535041)
 OpenBabel04122607053D

 51 51  0  0  0  0  0  0  0  0999 V2000
    8.5222    0.7716   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.2129    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5319   -0.1320   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    1.0623    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7649   -1.0050   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3087    1.3246    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9192   -0.0092   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316   -0.8398   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -0.0007   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -0.7110    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.1590   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.5130    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.3763   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -0.3766    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.5205   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.2251    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    0.6543   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877   -0.0629    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322    0.2196   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    0.2017   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257    0.8157    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208    1.9414    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981   -1.7404   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -1.5498    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7731    1.7074    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4616    2.0745   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3814    0.0985   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6988   -0.3444    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -1.1379    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -1.7683   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    0.2664   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.9391    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.6224   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -1.0281    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.5111   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    1.0550    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.4318   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.8168    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    1.2671    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.7211   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -1.2551   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.7418    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.8707   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.4079    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.1089   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658   -0.5957    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.9984   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    1.5275    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    0.9827   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9624   -0.6505   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   -0.0515    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
535041

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
5
40
2
7
42
13
24
23
10
39
28
17
31
43
18
6
15
38
26
47
48
9
44
30
21
29
14
3
34
33
41
20
37
12
36
32
27
4
16
45
8
35
11
46
19
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
17 0.06
18 0.66
19 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00082A0100000001

>  <PUBCHEM_MMFF94_ENERGY>
13.1236

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18334856121379134683
11315181 36 17632300082301317307
13885169 127 18342177748260907041
14123256 10 18410855460128161804
14251764 18 18408039602349222251
14251764 46 18410856563940044622
14428016 248 18186526518462144940
15510794 2 18060706091307238070
155225 1 18412545384796295361
18006028 8 12895354395659042939
20621476 8 18113898252039949719
21315763 28 18412262865751927261
21362267 313 18340765919744136250
22224240 67 17167580505224809483
232437 2 18413389843031039935
23521765 1 18341894099423992174
23581129 1 18409448093834543118
246663 6 14417853639687032271
249057 3 15482384330731936392
2835820 82 17824254909417410402
28498 318 17846782897356898822
33684 2 18410855464423135598
59567204 34 18060141991109956465
59682541 35 12829491462932296276
67123 10 18410855473013063686
8209 1 18410855468718096390

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
37.42
1.04
0.66
25.79
0.06
0.01
4.03
0.8
-1.05
0.08
-0.14
0.01
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.437

>  <PUBCHEM_SHAPE_VOLUME>
236.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 932-Cyclopentane,1-hexyl-3-methyl- (544055)
 OpenBabel04122607053D

 36 36  0  0  1  0  0  0  0  0999 V2000
    1.4342   -0.1963   -0.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7524   -0.0510    0.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6743   -1.0413   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    1.1805    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.3266    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.8050    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.0566   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279   -0.3445   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.5765    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.2686   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -0.3334    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237    0.5157   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.0965   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.1012    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -1.6046   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.7740    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.2138    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    1.9806   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.5543   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1238    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.9291    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8077   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.0545    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.1870   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.3085   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    0.3877    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -1.3399    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -0.6843    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -1.5833   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    0.3921   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    1.2725    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.3287   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -0.4715    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0480    0.0380    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844    0.6451   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624    1.5066    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  1  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
544055

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
129
94
151
156
40
149
63
132
46
54
157
71
2
51
10
106
30
125
53
160
3
116
133
159
105
108
24
84
164
111
38
12
77
49
32
52
59
123
73
70
29
87
36
72
128
50
93
143
114
146
20
58
11
163
144
75
98
25
109
141
139
101
122
136
41
55
131
103
135
120
121
115
161
126
158
95
80
81
56
142
45
44
138
62
89
88
167
18
64
118
5
31
119
57
107
140
154
76
86
65
168
66
23
166
26
15
67
47
37
90
7
82
33
152
48
137
148
150
14
22
17
43
97
147
145
78
155
21
113
16
34
99
91
127
165
96
117
9
79
61
85
124
153
130
19
83
4
100
74
112
92
28
35
110
104
27
60
13
8
68
39
102
162
69
6
42

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
5 1 2 3 4 5 rings
5 6 7 9 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00084D3700000001

>  <PUBCHEM_MMFF94_ENERGY>
9.9238

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411982463841606058
114248 4 11239998953880045207
11471102 20 18412826902099835944
13081056 2 18408038520186580557
13167372 99 18201443511380815681
14123238 8 18409166610679393511
14251718 22 10879989160232459643
15048467 5 17530971315177873204
15242439 84 18260831501123485619
17802600 8 18272931617960640673
17834072 33 18130784607707226407
17834072 8 18272376369146915926
17834076 25 16805323293041376971
18522853 276 18202002122678581665
20279233 1 18260275148187304419
20645477 70 18271808956385507166
20724930 37 18131633387101083294
20767249 13 11240000053212324983
212847 35 18410576210171714560
23218964 4 18408321068704401635
23402539 116 18131345319913991405
23402655 69 18272369797409096525
26918003 58 18408605872639443659
351380 180 18410572890378038833
3545911 37 18411702084503717879
4047638 21 18409166632133079082
42 15 18113900459505531051
42788 4 18410573990053027907
522135 26 18408323285340023582

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
12.64
1.1
0.67
13.42
0.18
0
0.93
-0.08
-0.71
-0.03
-0.03
0
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.889

>  <PUBCHEM_SHAPE_VOLUME>
151.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 931-Cyclopentane, 1-acetyl-1,2-epoxy- (537123)
 OpenBabel04122607053D

 19 20  0  0  1  0  0  0  0  0999 V2000
   -0.2662    0.5304    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.5170   -1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -0.1093    0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7717    1.0879    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7113   -1.2971   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.6689   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -0.8556   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.0016   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -0.5438    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.0545   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.1835    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -1.5307   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.9189   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.1590    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -1.0890    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.3594   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.1737    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -1.4973    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -0.7144    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
537123

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
7
8
3
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
10 0.1
2 -0.57
3 0.05
4 -0.05
5 0.09
6 0.09
8 0.51
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0008322300000002

>  <PUBCHEM_MMFF94_ENERGY>
16.9122

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17560508603324135043
12423570 1 13336177271624400941
137420 1 14373483045474500867
15310529 11 17894635893475289655
16945 1 18272091591155686095
20653085 51 16732978691771264525
21040471 1 18198909097817073585
23552423 10 18261112928671290382
24536 1 17489317373199372264
29004967 10 16200148815504871475
369184 2 17917136235006934546
5084963 1 17676482822121361157

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.18
1.16
0.98
0.76
0.13
-0.02
0.26
0.1
-0.43
0.04
0.4
-0.13
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.501

>  <PUBCHEM_SHAPE_VOLUME>
102.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 930-Cyclopenol (101201)
 OpenBabel04122607053D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -0.5284   -2.6543   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -3.1057   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.2653    2.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    2.9609   -0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -1.3458    1.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.8591   -0.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.7246   -0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6297   -1.3189   -1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8204   -1.9744   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.5311   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -0.1107    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.3149    2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.8242    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.4581   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.8674   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -1.1854   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.6015   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -0.4513    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    2.1917    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    1.4687   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    0.9421    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    3.1792    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    2.8173   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.1742   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -3.2878    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.3923    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.0113    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.9809   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.3873   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -2.2701   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.9646    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    2.5091    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    1.2123   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    1.5024    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    4.2276    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    3.5808   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    3.3042   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101201

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
13
6
12
14
9
5
15
11
16
2
10
4
17
19
3
7
18
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.3
10 -0.03
11 0.54
12 0.3
13 0.09
14 0.12
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.1
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.53
5 -0.51
6 -0.55
7 0.3
8 0.08
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
6 10 15 16 17 18 21 rings
6 13 14 19 20 22 23 rings
7 5 6 7 9 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_CONFORMER_ID>
00018B5100000001

>  <PUBCHEM_MMFF94_ENERGY>
68.5047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17984718950059024713
104564 63 17049920395820664141
10498660 4 18195233649873846837
10764073 3 17407071554279305474
10863032 1 18193000532746003142
10948715 1 18263084490553389156
11578080 2 16984063394845284904
12035759 4 17912953615940106982
12422481 6 17980163467696295674
128993 33 18409721876884010141
13134695 92 16986575469413109439
13764800 53 17535466251085976602
14223421 5 18335420175587446733
14251757 17 18058469641616809828
14386348 128 18272651281361110321
14713325 29 17828498195033202608
14817 1 14821004103643473058
14955137 171 18115286900950502202
15210252 30 17181095423028557140
15848702 68 17536291671176740261
16945 1 18342169016065088222
17093844 170 16320323976137968540
17921350 177 17247232198801871805
18769570 83 18046907074507717442
18981168 100 18199163192582942461
20600515 1 17618196443743905825
21524375 3 18262509428755204812
229495 10 18054536825863435674
23419403 2 17465715243680904682
23559900 14 18269545045454578479
238 59 18193807437121588293
25 1 18410860996620678884
2637199 183 18336554896787721389
3052486 1 16246583025708397165
35225 105 16299795458539268289
3797600 57 17823412880624445353
427121 178 17167866395643898971
5845 1 16391262950353905134
6442390 28 17981613980677870775

>  <PUBCHEM_SHAPE_MULTIPOLES>
439.89
5.63
3.66
1.63
3.92
0.24
-1.17
3.54
1.41
-1.29
0.48
-0.61
-0.64
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
974.57

>  <PUBCHEM_SHAPE_VOLUME>
232.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 929-Cyclooctasulfur (66348)
 OpenBabel04122607053D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0238    2.3163   -0.5082 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.6547    0.5080 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    1.6209    0.5085 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    0.0237   -0.5082 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.0238   -0.5084 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.6208    0.5086 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -1.6547    0.5080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -2.3162   -0.5083 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66348

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001032C00000001

>  <PUBCHEM_MMFF94_ENERGY>
-65.2069

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18266734882032321482
14251717 144 17690557486360447597
15775835 57 18194971742277610340
20651381 6 18266460004114788997
2748010 2 18338797930514743383
2897 32 18048878790412773548
66348 1 18410575088958046208

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.43
3.37
3.37
0.95
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
276.972

>  <PUBCHEM_SHAPE_VOLUME>
153

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 928-Cyclooctane (9266)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0230   -1.5851   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.2951   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -1.3033    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.0009    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.0013    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.2931   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.3045    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.5854   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.0736   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -2.6545   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -1.3315   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -2.1232    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -2.1141    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.3538    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -0.0015    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -0.0002    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.0018    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    0.0020   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    2.1212    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.3275   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.3537    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    2.1166    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.6550   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    1.0747   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9266

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000243200000001

>  <PUBCHEM_MMFF94_ENERGY>
12.1397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410867559378069396
18185500 45 17619344750421278198
21040471 1 18267019445042707396
21922407 69 15074307036749625039
241688 4 18194399115789056770
5084963 1 18199757005876070450
66348 1 18410571794723417957

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.21
2.09
0.81
0.17
0
0.01
0
-0.32
-0.06
0.29
-0.06
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.283

>  <PUBCHEM_SHAPE_VOLUME>
101

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 927-Cyclononene (5463153)
 OpenBabel04122607053D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.7895    1.0772   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -0.2980   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    1.6674    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.4789    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    1.7988   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6120    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    0.8481    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.5341   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.4687   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.7844   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    1.0452    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.2686   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.4971   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.1413    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    2.6816    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -2.3990   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -1.4454    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.8190   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    1.7190   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.5862    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.8801    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.7010    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.3364    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -2.4182   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -0.5569   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463153

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
24 0.15
25 0.15
6 0.14
7 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00535C7100000001

>  <PUBCHEM_MMFF94_ENERGY>
13.235

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9119224603265554103
16945 1 18412262830737866373
18185500 45 17689710866136940299
21040471 1 18265054643559984276
21922407 69 13715097213623567661
23235685 24 18337667632577525668
241688 4 18194964045711981928
2748010 2 18194965368572510468
5084963 1 17603300487865493206
66348 1 18266742368017458385

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.46
2.32
0.84
0.09
0.13
0.02
0.07
-0.35
-0.05
0.31
-0.07
-0.07
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.457

>  <PUBCHEM_SHAPE_VOLUME>
112.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 925-Cyclohexene (8079)
 OpenBabel04122607053D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.6964   -1.2528   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.2475    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.0085    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.0027   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.2505    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    1.2555   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.2901   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.1536    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.2847    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.1442   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0936   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.1328    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.1112    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.1189   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    2.1959    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    2.2049   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8079

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.15
16 0.15
3 0.14
4 0.14
5 -0.29
6 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001F8F00000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.8811

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18266751366322220204
18185500 45 16103321041353974255
20096714 4 16320910703045346154
21040471 1 18410010996580429317

>  <PUBCHEM_SHAPE_MULTIPOLES>
123.48
1.66
1.66
0.65
0
0
0
-0.02
0
0
0
0
-0.04
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
236.039

>  <PUBCHEM_SHAPE_VOLUME>
73.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 924-Cyclohexanecarboxylic acid, 3-fluorophenyl ester (53401233)
 OpenBabel04122607053D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.4084   -1.6947    0.1888 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    0.1255   -1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -0.4451    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.3879   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.4839   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.9641   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -1.0592    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    1.3618    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    0.2623    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -0.2488   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.2798   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -0.8062   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.5204   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.6518    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.6748    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.5888    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -0.7148   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -2.3904   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -1.7575   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.9115   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.7541   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   -1.8388    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.9778    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    1.5865    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    2.2822    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248    0.1308    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    0.5613    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.7748   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    2.3700   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    2.6406    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.7088    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53401233

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
150
8
92
127
122
105
17
121
148
107
115
140
39
47
98
138
110
3
97
62
76
2
65
40
25
134
46
109
57
63
28
23
30
139
59
152
135
29
133
118
101
61
83
36
125
119
18
102
67
96
24
12
143
32
4
11
95
27
85
37
99
151
70
22
82
144
137
9
64
41
31
60
16
89
117
19
146
79
145
7
49
123
58
141
136
116
108
132
112
51
91
126
71
73
142
75
129
48
131
6
55
72
103
20
124
84
147
52
74
26
35
106
45
53
149
54
87
90
14
5
86
78
56
66
130
154
13
114
68
120
10
81
94
155
33
88
43
50
34
38
80
44
77
104
100
15
69
111
42
93
113
128
153
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.66
11 0.08
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.15
2 -0.23
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
032ED69100000001

>  <PUBCHEM_MMFF94_ENERGY>
30.7307

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18412263938886992489
11132069 177 17967533493375669573
11405975 8 18412262822221824011
11543360 7 8358255938597264599
12251169 10 18413109480635196093
124424 183 18342171142263667253
12507560 40 18409728469310448477
12670546 56 18342731931885318963
12932764 1 18271249420824948013
13296908 3 18408881849804742742
13581323 91 17676487275960158189
13675066 3 18333732411889782293
14004511 7 18342455928528125349
14252887 29 18113330934337065832
14289901 80 18268425904997909067
15219456 202 18410852174520501956
15239191 94 15791731918701136673
15375358 24 11959728265610114644
15653759 3 18333169474763331573
16752209 62 14924208465746974097
17804303 29 18260272918914434175
18186145 218 18272090500096881966
200 152 18272076249975772847
20281475 54 18040716978514448742
20645477 70 18270951371828275446
21065199 12 18410293639814546993
22169311 14 18409732854614229037
22646028 1 14923941271193676841
22646028 28 13984653767725409425
23402539 116 18130498661817442221
23557571 272 12895066370677721141
23559900 14 18334572426268276988
26918003 58 18412543206234630450
296302 2 17275100647925109304
351380 180 18341892983318337065
42 15 18334579035769212835
5104073 3 18413387652655514666
69090 78 18410852200601821335
77779 3 18410856585409599849

>  <PUBCHEM_SHAPE_MULTIPOLES>
310.26
9.06
1.59
1.04
1.11
0.11
-0.03
-0.48
2.29
0.44
0.1
-0.6
0.01
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.235

>  <PUBCHEM_SHAPE_VOLUME>
174.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 923_CID_10583
 OpenBabel04122607053D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.1243   -0.8292   -0.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7580    0.4430    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6965   -0.2462    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7015    0.8866    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -1.9407   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -1.4940   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.5541   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.6082    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.3450   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.2012    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.6815    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.1910    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5289   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -1.7189    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.5877   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.2011    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.5125    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.7414    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.2236   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -2.8207   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -2.2889    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -2.3160   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.3255   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.1150   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.1082   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.4847   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -1.4231   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9785    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.4825    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    2.6812    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.8538    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.8215    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.5286    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    3.3583   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    2.5074   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -2.0806    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -1.6755    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.9087   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.5955   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10583

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
21
58
57
43
42
7
55
60
8
48
46
36
17
12
29
16
49
51
50
53
52
30
2
11
25
9
32
23
40
34
39
10
37
44
20
54
15
47
22
14
33
31
28
56
41
18
13
6
59
35
24
5
27
61
3
45
19
26
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.28
11 0.14
12 0.14
13 -0.3
14 -0.3
15 -0.3
2 0.14
27 0.15
3 0.14
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000295700000001

>  <PUBCHEM_MMFF94_ENERGY>
42.9749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18201723912414904342
11132069 177 18412268324133036881
11206711 2 18342447166758041964
11680986 33 18126568903706048490
12186901 62 18199210462919155844
12423570 1 16814028371179578613
12932764 1 17632294597100702190
13024252 1 12901536910829071799
13140716 1 17908418405032113082
13380535 21 18269850721822876458
13380535 76 18267578022798497203
13380536 127 18260551138664545906
13538477 17 18186803556489419688
13764800 53 18201159866706791369
14289901 80 16009022934537416508
14614273 12 18337941303635492061
14787075 74 16885562580513508298
14817 1 13270233151563517985
15219456 202 17917718963606624294
15490181 7 17830172407581631259
15775835 57 18200876162684349168
16945 1 18201724019293363671
17844478 74 18341057409809341554
19010151 120 16733265771538111567
19422 9 18113339726024286034
200 152 15213289872404233730
20510252 161 18272653484584212704
20511035 2 18055063264373259118
20525323 117 18271515464137189998
20602899 9 15984812697779501269
20871998 184 18343586256604298461
21296965 12 18271241595479008597
21486144 27 16773519966362938754
21501502 16 18339925892138146611
21524375 3 18054501401051695325
22802520 49 17987810596536470598
2306618 200 17531508932717869764
2334 1 18341049627513314878
23402539 116 18198324324987433926
23419403 2 15334003153794635623
23598294 1 18408605876871172472
2748010 2 18271250400236000254
53812653 217 17917699206509149663
53812653 8 18336835307013118454
7097593 13 17751347396837057538
81228 2 18269547398263161114

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.54
2.29
1.33
4.95
0.48
-0.27
0.65
1.66
-2.05
-0.06
-0.07
-0.05
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.807

>  <PUBCHEM_SHAPE_VOLUME>
183.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 922_CID_572069
 OpenBabel04122607053D

 32 32  0  0  1  0  0  0  0  0999 V2000
    1.3922   -0.5811   -0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5702   -1.4509    0.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8667    0.8777   -0.6235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9309   -1.3855    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.0535    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6385    0.8998   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.6167   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -2.9159    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    1.6963    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.0732   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.8032    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    0.5463    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.0102   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.0647    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.3559   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -1.9589    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.8771   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.4810    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.5223   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    1.9349   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.6098   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    0.0873   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.3640    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -3.0183    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -3.5194    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -3.3447   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    1.3676    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.3234   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    3.3465    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    3.1859   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.5315    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.9538    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  1  0  0  0
  3  1  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
572069

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
74
16
40
54
78
27
68
80
71
59
72
24
49
67
20
44
30
56
57
33
13
55
29
66
32
25
61
41
38
5
6
63
51
53
75
17
60
15
77
23
64
21
48
34
43
37
45
22
9
79
12
70
76
73
47
19
58
50
1
36
35
11
39
62
69
52
18
31
28
8
3
65
7
26
46
42
14
10
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.29
11 -0.3
12 -0.3
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
5 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 12 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008BAA500000004

>  <PUBCHEM_MMFF94_ENERGY>
20.4138

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409165528110440087
108231 29 18338234856450525074
12423570 1 17323815824785080992
13380535 76 18052529164922541068
13839132 238 18052541268008661876
14817 1 16973613704885274352
15001771 113 17615411359411078678
15076042 46 17040346390038156288
15490181 8 17906165514111916780
15501101 241 18188215299460006909
161256 15 18334570205464405413
16945 1 18338223891045545071
19021347 4 18049999197114389067
193761 8 18049725423256983886
20511035 2 18118416256692530750
20588541 1 18260838050690434894
20645477 70 18272083912276517767
20871998 184 17114665675130477636
21040471 1 18046633579089398564
21061003 4 18267288859962273560
21501502 16 18123463041081505700
21524375 3 18056186119005915817
2334 1 18120094145780313991
23419403 2 15225603122529459230
23559900 14 18339376236189480558
2748010 2 18117846718232903559
305870 269 18337664334221906121
3250762 1 17980209904629446006
5255222 1 18261385624787303503
53812653 166 18408325492510141090
568465 68 18044122144255293010
63268167 104 18264492789071182379
68250623 7 17843676901077297302
7364860 26 18413106139177136751
81228 2 16895662170118734819

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
4.32
2.77
0.87
4.16
0.21
-0.05
-0.96
0.34
-2.25
0.82
-0.05
-0.15
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.166

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 921_CID_22546
 OpenBabel04122607053D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.1818   -0.1229    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.1222    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.7510    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.7507    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.7110   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -1.2026    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -0.7106   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    1.2016    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.3180    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.3150    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    1.3066   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.6040    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.3064   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.6027    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    0.2313   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.2315   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.5455    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.5470    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.4126   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.3762    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    1.4151   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    1.3735    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.0916   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    1.5490   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -1.7426    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -1.9417   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.0902   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.5463   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    1.7406    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    1.9414   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.9586    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.9605   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.9268   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.9849    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    1.8414   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    2.0445   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8317    0.0230    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -1.4074    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.8404   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -2.0451   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -0.0252    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    1.4058    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.6992   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.4238   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708   -0.6997   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    0.4244   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22546

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
30
6
2
11
31
17
13
19
25
18
28
27
7
24
3
33
32
14
8
9
5
15
26
35
12
23
36
4
16
20
34
22
29
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 3 4 9 10 hydrophobe
6 1 5 6 11 12 15 rings
6 2 7 8 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000581200000001

>  <PUBCHEM_MMFF94_ENERGY>
8.9736

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13118003292949716550
10447042 23 17632577132992168878
10680689 15 18114186354335957539
10912923 1 15339121255503897586
11287383 113 18410575114970534216
12091667 2 17821730550497948467
12516196 113 16917347043442264864
12596602 18 12901552329851744637
12616971 3 15913328017750303401
12916748 109 18186240627884201961
13533116 47 16630531704965779758
13631057 29 14635447064640493377
13668630 136 17060340725299557559
13760787 5 17132115753349390872
1420 363 18342742922427028595
14251718 22 18187086165089420731
14251752 14 17968093084532972058
14573314 32 18408323259095453372
15183329 4 18410292462935381793
15242439 84 18409730664027920931
15778101 99 18261673667634471629
16079462 125 18340194272018086880
17834072 33 15769774662994160178
17834072 8 18410292501584805927
17834076 25 16515402971369622800
17844677 252 18335707147616361577
18222031 100 14333411159917440400
19489759 90 17822009813640302529
200 152 17131834248334231073
20281389 69 16370719327092350956
20645477 56 18113052736298907211
20645477 70 18060425681767110190
21623969 137 17704080611371301279
220451 1 17313103042598855915
22061861 79 18273217473735155222
221357 26 18272366460235935945
2215653 11 18343018886997745199
22224240 67 16056592150405603574
22646028 1 15770057228634062081
2297311 6 18259990375229390365
23402539 116 17530961406145034383
23557571 272 18186809045525962341
23559900 14 18271520995870568417
239999 70 18412829088655037950
29717793 49 16630533921110706660
300161 21 17561356309994253450
3004659 81 17749668485842677498
3014965 18 18339640036680052358
34797466 226 18187377553040503116
351380 3 15769774649850756396
3545911 37 18259703393909271579
42788 4 18187081767069296529
5283173 99 18339078181489812337
542803 24 15791730802020137131
59755656 215 18334294245036012882
90127 26 17967540098471310440

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
17.27
1.21
1.01
0.05
0
0.13
0.02
2.63
0
0.08
0
0
1.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.112

>  <PUBCHEM_SHAPE_VOLUME>
193.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 920-Cyclohexane, butyl- (15506)
 OpenBabel04122607053D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.4164   -0.3404   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.0475    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -1.3593    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.5108   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.8919   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -0.8045    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.4914    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.1398   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.3502    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.5569   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.2697   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.0330    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.8037   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -2.3270   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.5234    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    2.4737    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.6741   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.8680   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -1.6118   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -0.8691    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -1.8145   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.8233   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    0.4350    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.1485    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.2123   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -0.3914    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.3674   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    0.5932   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962    1.5771    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    0.1871    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15506

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
17
5
12
19
14
13
4
2
16
18
3
8
7
21
11
10
6
15
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 1 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00003C9200000001

>  <PUBCHEM_MMFF94_ENERGY>
2.1617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060140920501906583
10608611 8 18335419105887596613
11062470 55 17561082505607535427
11471102 20 18411416202478994548
12346645 6 18201720639338653310
12932764 1 17458051673521322779
13922767 16 18411696586549907769
14251717 144 18341610408413241311
14325111 11 18410575123702925939
14897335 6 18342734169415684495
14993402 34 17561367291945976732
15775835 57 18200876282906373941
18186145 218 18409733932909567615
190213 19 17847063285453727763
20201158 50 18408606950291301299
20606313 2 18412262843675684620
20645477 70 18341611469486727295
20871998 22 18055637209822987198
23402655 69 18343016679775003773

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.96
1.36
0.67
7.06
0.11
0
0.93
0.28
-0.91
-0.01
0
0
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.884

>  <PUBCHEM_SHAPE_VOLUME>
127.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 919-Cyclohexane, 1-ethyl-2-methyl- (6432470)
 OpenBabel04122607053D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.5492   -0.5405   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1384    0.9524   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4533   -1.4275    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.1105   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.2366   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    0.2279   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -0.7760    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    1.6227    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.0669   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -0.8622   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    1.5056   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.4823    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -1.2094    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    2.1585   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    0.8475   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -1.6214   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.8284    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    0.5702    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.3267   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.5727    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -1.8339    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.6584    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    1.6591    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    1.1072    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    1.1317   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.0620   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.2388   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432470

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006226D600000001

>  <PUBCHEM_MMFF94_ENERGY>
8.7934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18410292497353291743
16945 1 18334577953363575294
18185500 45 18411140220823549106
21040471 1 17974571595737286318
23235685 24 18262514905065386564
23402655 69 18336812123212249901
23552333 60 18334290933752864738
23552423 10 18261680276628745542
241688 4 17974290919835528378
2748010 2 17905335370090182884
29004967 10 18040157331031889448
5084963 1 18336268933817742374
528886 8 18113329847129974245

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.27
1.65
0.9
1.44
0.12
-0.1
-0.44
0.55
-0.36
-0.31
0.05
0.26
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.331

>  <PUBCHEM_SHAPE_VOLUME>
114

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 918-Cyclohexan-1,4,5-triol-3-one-1-carboxylic acid (630)
 OpenBabel04122607053D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.9699   -0.3920   -1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.7696   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.1172    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.9046   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    0.4732    1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.0907   -0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -0.0410   -0.1768 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.1880    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.3110    0.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2509    1.2912    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.0116    0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2511    1.1271   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.1018    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -1.0440    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.1375    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -2.0805    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    2.0173   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.7253    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    0.2811    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -1.2788   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -1.8090   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    0.7081    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.5707    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  2  0  0  0  0
  7  1  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  1  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
630

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
17
6
29
11
8
20
22
24
3
26
9
21
28
2
12
7
10
13
16
27
5
4
19
25
14
15
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.06
11 0.34
12 0.45
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.57
5 -0.65
6 -0.57
7 0.34
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 13 anion
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
0000027600000001

>  <PUBCHEM_MMFF94_ENERGY>
17.8289

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.912

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18341329994340659574
12423570 1 11714890730250426178
12716758 59 18339642244002650450
12932764 1 18342173367183288186
13024252 1 17313105271576112243
13839132 238 18267591199710890164
14817 1 10011349431992485815
14993402 34 17168154433415202574
15310529 11 14924216162006751730
15775835 57 18336835190795800513
16945 1 18335412491284279611
20511035 2 17827921715637458267
20645464 45 18130496492368126480
20871998 184 18340497754259399015
21040471 1 18190460463201189920
23235685 24 17846782879681209425
23402539 116 18130781235756991861
23419403 2 16762480994105709781
23559900 14 18270120094726667094
2748010 2 18120096082958082135
369184 2 18413383246061168906
5084963 1 18343026605196336000
54338 74 18119234306143991379

>  <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.99
1.56
1.08
1.23
0.11
-0.07
0.25
0.37
-0.95
-0.21
0.34
-0.1
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.126

>  <PUBCHEM_SHAPE_VOLUME>
131

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 917-Cyclohexadecane, 1,2-diethyl- (536940)
 OpenBabel04122607053D

 60 60  0  0  1  0  0  0  0  0999 V2000
   -2.1271   -0.9318    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8400    0.4067   -0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6718   -1.7428   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    1.4459   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.8006    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    0.1971   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.7284   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.8943    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.0077   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    2.9113   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -2.9600   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    3.5371    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -1.0150    2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    1.4975   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -2.2488    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    2.5662    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -1.2786   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    1.6422   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -0.1978   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.8133    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -0.6704    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.8972    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.0746   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.3068   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    2.3589   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    1.0655   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.6547    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -2.2189    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -0.5090   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.2270   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -3.3366   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -3.4199    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    1.0340    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    2.3352    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.5094    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.2261   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    3.7243   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    2.4364   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.4046   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -3.7825    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    4.1429    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    4.2362   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -0.4521    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -0.3308    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.7054    3.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    2.0535   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    2.1422   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200    1.2853   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -3.0031    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.7432    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    1.9639    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    3.1592    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -0.8047   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -1.8614   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    2.2346   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    0.9811   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    0.3487   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.6810    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    0.3022    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.4959    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  1  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536940

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
140
51
133
164
65
48
19
98
40
54
99
153
161
92
68
24
125
4
139
136
101
123
45
122
75
113
44
120
18
78
77
141
96
23
162
134
128
89
137
6
95
82
66
70
28
38
94
67
49
2
58
57
46
155
121
72
30
114
110
43
126
50
71
39
145
11
142
108
154
64
52
76
104
7
144
33
32
149
135
91
27
127
35
146
147
118
160
130
102
151
109
150
53
86
36
158
25
9
21
129
81
26
143
34
88
87
10
59
111
103
148
80
14
20
31
152
116
83
56
79
124
97
156
60
131
117
12
73
37
163
3
63
157
15
90
119
69
138
5
74
132
62
159
85
47
8
84
93
107
106
115
105
13
61
22
112
17
16
55
41
42
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008316C00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.1933

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412260619104535414
107951 10 17675916595645807745
11112241 14 17272543256962412560
12038231 1 17619910561334576156
12539773 59 17417247774553857047
12596599 1 17560807649249521822
12596602 18 16199855271934102136
12645989 146 17984978198654761206
12661589 4 13917701430284004739
12838862 33 18268122341622054204
13122387 1 17691686684690728254
13402501 40 18410004404043020044
13533116 47 18059288876859369945
14114211 80 17836965495513748846
14251705 54 18409453583282912360
14363568 33 18048620371300919616
14617045 38 18410298008039192004
14765038 42 17985007022480464496
14790565 3 17260186588723413593
14931854 50 18267022761242647092
15006816 218 18340200903083399956
15635459 17 18340199705167254468
17093844 170 18341319059839642656
19930381 70 18268420248668717031
20429552 37 18265917808018115409
20621476 13 18411695491544204940
20645477 70 18265321975088706540
20681677 76 18408323298056698627
20721686 56 18338510838533803570
21521239 73 18128793388118186149
23227448 37 18342733061288262063
23419403 2 18189072953432690593
23558518 356 17328868694847795894
23559900 14 18338226163363598976
3014063 31 18268423543056313036
3680242 22 18120086191458573730
532947 4 18340475716956218293
539174 4 18057348234240152571

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.85
4.33
1.33
0.75
1.16
0.7
-0.26
-0.13
2.17
-0.09
-1.53
-0.3
1.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
767.776

>  <PUBCHEM_SHAPE_VOLUME>
256.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 916-Cyclohexadecane (67526)
 OpenBabel04122607053D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -3.2025   -0.7483    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.0745   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.4492   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -2.4469   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    1.7014    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -2.5548    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    2.9413   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -2.3860   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.8092   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -2.4497    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.3628    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.9594   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.3892   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.4807   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    1.9597    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.4876    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.8574    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -0.5461    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -2.0291   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -2.8794    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.6391   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    0.2214   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.7205   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -3.4100   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.5052    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    1.9251    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -3.5226    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.7827    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    3.7726    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    3.2294   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.4206   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -3.1599   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    3.7849   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.1126   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -3.4903    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.8798    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    1.3512    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.0221    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -2.5727   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -2.1342    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    3.4136   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.7672   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.3090   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.2693   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    2.5863    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.1697   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.3471    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.2571    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67526

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
13
26
22
8
18
11
19
27
23
10
16
3
12
14
24
20
9
15
2
4
21
17
28
7
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000107C600000001

>  <PUBCHEM_MMFF94_ENERGY>
6.0614

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410296925443663128
10708813 3 18341343239877479369
10967382 1 18050287264818504055
12038231 1 18410293609712774522
12539773 59 17559127690193138595
12553582 1 18049726522710738765
13122387 1 18410573993778328492
1420 336 18410013221389254586
14251705 54 18336830887133133217
14251745 187 18411974733106247392
14251757 17 17827598631376268231
14251757 5 17619651089439413622
14916288 52 18267023860348131092
19930381 70 17473542928936820155
20621476 7 18339093626624004579
20905425 154 18342746251079450246
21141583 151 17478334132543414502
22113638 7 17691678309040381518
238 59 17107875679749257725
3014063 31 18410851066772289615
5282274 181 18124613997732854721
58250162 1 17547008988821978240
59345606 82 18050566231613363675

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6.08
4.88
0.86
0.67
0.66
0
-0.88
0.62
-0.65
-0.5
-0.04
0.03
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.318

>  <PUBCHEM_SHAPE_VOLUME>
205.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 914-Cycloheptane, methyl- (20082)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3087   -0.0663    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.3126   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.2465   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    1.5110    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.4836    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.7686   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.6802   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.1156   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.1799    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    1.5278   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    2.0715    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -2.1569   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.1248   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    2.5835    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    1.2472    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -1.2957    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -2.5466    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    0.8075   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.2986   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -0.7018    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -1.1962   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -1.0596    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.0248   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    0.6975    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20082

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
8
4
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00004E7200000001

>  <PUBCHEM_MMFF94_ENERGY>
10.8294

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16732699428507674896
16714656 1 18410858767395437030
18185500 45 16320901211331165283
21040471 1 18194398892424532824
23235685 24 18338794516137309121
23552423 10 18115588300064207286
241688 4 17834959672123109433
2748010 2 18122623022439653309
29004967 10 16343984689310079260
5084963 1 18272087240105999387
66348 1 18410852131560168944

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.9
1.72
0.72
1.19
0.08
0
-0.15
-0.33
-0.42
0.13
-0.05
0
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
308.578

>  <PUBCHEM_SHAPE_VOLUME>
101.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 913-Cycloheptane (9265)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3044    1.5024   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    1.2353    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.7520    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.0003    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -0.7516   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -1.2355   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.5023    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    2.5749   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.2874   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    1.1669    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.1020    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.9387    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.1734   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.2674    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.2663   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.9381   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -1.1728    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.1665   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -2.1024   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -2.5747    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -1.2877    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9265

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000243100000001

>  <PUBCHEM_MMFF94_ENERGY>
5.9748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18051705343003295150
18185500 45 18410851079314345391
20096714 4 18411421669993610691
21040471 1 18338518654571980608
241688 4 18410010992327504384
29004967 10 18041005028838046329

>  <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2
1.86
0.72
0.01
0
0
0
0
0.03
0
-0.03
0
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
268.013

>  <PUBCHEM_SHAPE_VOLUME>
88.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 912-Cycloeucalenol (101690)
 OpenBabel04122607053D

 81 85  0  0  1  0  0  0  0  0999 V2000
   -7.8539    1.1382   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.4293    0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6815    0.5899   -0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1745    0.7954    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.0006    0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0805   -1.0591   -0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5216   -0.6444   -0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2354    1.5477   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.1068    0.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2213    1.8294   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.0414   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.4287    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.9561   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807   -0.4267   -0.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1525   -0.3006    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6716   -2.2875    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    2.0790   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8364    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -1.0760   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    0.8577   -0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662    0.2181    2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.3772    1.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8922   -1.6220   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.0997    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.8980    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.1999   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.2526   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    0.7901   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -1.5144   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099    1.6067   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421    0.2253    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.8022    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.0629    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.2746    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -0.7092   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    2.5132    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    1.6362   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    1.6889   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    2.7251   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -3.0479   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -1.8973   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    1.5846   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.2836    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -2.8084   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -2.0507    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832   -0.2959    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.0787   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -3.1699   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.5820    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    2.3530    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    2.9424   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -2.1533    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.3086   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -0.2841   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -0.9794   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -2.0266   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734    0.7053   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.6974    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    1.0354    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.4243    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1394    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5799   -2.5119    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9277   -1.4179   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824   -1.8617   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -1.1753    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    0.3858    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702    1.2480    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    2.3396    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.2005    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    2.3745    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    1.2683   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.3089   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    1.4752    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -1.8769   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -2.2196   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    2.0832   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469    2.4003   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    0.9774   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337   -0.3763   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255    1.0403    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -0.3978    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 67  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3 10  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  2  1  6  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6  5  1  1  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9  6  1  6  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 20  1  6  0  0  0
 14 23  1  0  0  0  0
 14 46  1  0  0  0  0
 15  9  1  1  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101690

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
7
11
5
8
3
6
1
9
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.09
2 -0.19
20 0.28
26 0.14
27 -0.28
28 0.14
29 -0.3
3 -0.19
32 0.1
33 0.1
4 -0.2
5 0.09
67 0.4
7 0.09
74 0.15
75 0.15
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 25 hydrophobe
1 29 hydrophobe
3 28 30 31 hydrophobe
5 22 24 26 27 28 hydrophobe
5 6 9 15 16 18 rings
6 2 5 6 8 9 12 rings
6 3 7 10 14 17 20 rings
7 2 3 4 5 7 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00018D3A00000002

>  <PUBCHEM_MMFF94_ENERGY>
113.6499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.88

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967532355325400481
10076449 9 18131073770480354579
106641 1 15430040959174707249
10670039 82 18408318869655279180
11007060 377 18263646319762978954
11135609 187 18411139173869757682
11315181 36 17988647410410001201
11578080 2 17388240261448033839
11991303 11 17774714359136276951
12011746 2 18202278096144739531
12166972 35 18341612646112711001
12236239 1 17531240643575711275
13540713 4 17700964703335419410
13782708 43 17416677136989271207
14856354 85 18114181977659339839
15183329 4 18060424603877615530
15198563 99 17060067995214807704
1577012 14 17967526848507316427
15849732 13 18409449198174109580
16994733 274 17167859738413571692
18608769 82 18410291428064800894
18681886 176 18339917207677279697
19611394 137 17605290651720514937
19841028 212 13542195944267081588
2026 5 14691473633580952148
21033648 29 17988059185201712899
21150785 3 18334295383586909524
21267235 1 18340206384184408131
21792961 116 18131075918122426922
22224240 67 15068623794595742160
23559900 14 18059285552137646600
23576562 1 18263084486385367252
249057 3 17131829897896292092
335352 9 18412258450667803189
350125 39 18411695478949362411
3545911 37 18341608209753742323
3633792 109 17846499249227281984
4073 2 17967536765809135595
4093350 32 15719382903011655026
4098825 35 18261391118973589166
4325135 7 18040152911631958836
5104073 3 18337665318576448227
5265222 85 18341049721897061542
5758199 1 16805041813426892472
59755656 215 18271805696468029206
6328613 192 18335422352640013044

>  <PUBCHEM_SHAPE_MULTIPOLES>
632.1
22.03
2.16
1.31
22.59
0.27
-0.2
-5.09
7.77
-1.45
0.25
1.25
-0.19
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1325.979

>  <PUBCHEM_SHAPE_VOLUME>
358.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 911-Cycloeicosane (520444)
 OpenBabel04122607053D

 60 60  0  0  0  0  0  0  0  0999 V2000
    3.4150    0.4328   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.6805   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    1.7336   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -1.1595    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    2.8352   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -1.4286    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.5384   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -2.4861    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.4836    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -2.4674    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    2.0108    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -3.4490   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    2.8987    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -3.2771    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    2.5958    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -2.0278   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    1.1577    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -1.8161   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    0.7325   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.6269   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.6417   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.0668   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.5375   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.3490   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.5564    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    2.1000   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -2.0698    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -0.4097    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    3.7641   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    3.0282   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.4888    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -1.7519    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    1.6080   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    3.3368   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.4771    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -2.2970   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    3.4746    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.7999    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -1.4488    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -2.7117    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.9796    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.9829    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -4.4712    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -3.3335   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    2.8022   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    3.9493    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -3.2414    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -4.1591   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.2829    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    2.8286    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.1471   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -2.1237   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    0.4722    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    1.0808    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -2.7190   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -1.6861    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    1.4843   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    0.7117   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -0.8415   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -0.5500   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520444

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
33
38
36
51
23
21
57
11
56
8
54
40
68
3
47
32
53
64
16
61
25
45
30
74
15
48
13
19
52
4
60
66
65
72
17
62
71
18
2
77
5
44
41
69
31
63
46
43
73
28
75
14
50
67
24
34
27
58
22
59
35
9
26
49
70
12
55
6
37
39
10
29
20
7
42

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F0FC00000001

>  <PUBCHEM_MMFF94_ENERGY>
5.2573

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18339928104278666302
10708813 3 18335143085186873988
11118852 30 18196934362322856168
11513181 2 17987517013583353231
12038231 1 17546164104150705079
12788726 201 18272660077016393032
12978246 48 18409449154955209539
13122387 1 18267021656982474479
1361 2 16967719777200476573
14117953 113 17545595656607490285
14251757 17 18195812005410741450
14289585 56 17386862616639463668
14931854 50 18338234984882715951
15297060 5 17844809183231987778
15322687 12 18261939804823590943
17093844 170 18051404377549794128
19930381 70 14374498345742353372
20621476 13 16682875398550636615
20765182 5 18339073796897142298
21315764 371 18059003970155979920
22113638 7 18336267834469794328
3014063 31 18267584787192718299
3052486 1 18337379492354800210
338550 245 18408888425305156025
4283 87 18337110064355334792
437795 70 17983599428601286118
463206 1 18410580573710963553
5282940 2 18408045095696796281
5895379 119 18413387653204302546
6287921 2 17478899285582677315
6433294 58 18196653110421194504
7064713 232 18054779586099165176

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.91
5.19
1.18
0.1
0.71
0.01
0.08
1.84
-0.89
-0.59
0.19
-0.24
-1.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
760.035

>  <PUBCHEM_SHAPE_VOLUME>
257

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 910-Cyclodecene (5365612)
 OpenBabel04122607053D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.1121    1.7192   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.6801   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    1.5806    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.4060    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.9017    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.8573   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -0.5404   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.5772   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.4351    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -1.8775    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    2.6846   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.9794   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    1.8614   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    2.5262    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.0442    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.5845    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.6305    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.1984    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.9051    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    1.5025   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.6215   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -1.5745    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.9658   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -0.5421   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.0270   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -2.5370   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -1.7486    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.5259    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365612

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
27 0.15
28 0.15
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DF6C00000001

>  <PUBCHEM_MMFF94_ENERGY>
11.0481

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18338230475204243859
14251717 144 17546718262876349077
15775835 57 18339653260366969776
16945 1 18270682102889753774
18185500 45 18267300026660913327
22802520 49 18053130533680172342
23552423 10 18335422425717896989
241688 4 18266739258482267769
2748010 2 18338234864613107348
2897 32 18409168830787218892
5084963 1 18201719539600263011
63268167 104 18411699910838712107
66348 1 18410291406442004943

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.02
2.45
0.83
0.11
0.03
-0.01
0.13
0.02
-0.09
-0.02
-0.04
-0.03
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.782

>  <PUBCHEM_SHAPE_VOLUME>
125.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 908-Cyclobutyl tridecyl ester (6420623)
 OpenBabel04122607053D

 57 57  0  0  0  0  0  0  0  0999 V2000
    1.0829    2.1322   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.2741   -1.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.9949    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    2.4062   -2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    2.3693   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    3.7379   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    1.7492   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    3.0006   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -2.7828    2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -2.2782    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -1.8474    3.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -1.0643    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.6227    3.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.3845    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -2.9062    3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -2.0528   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -3.7519    4.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.2362   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    1.9801   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -3.0172    5.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.1841   -2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    1.6027   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -2.5553    6.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    2.1805   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    4.1177   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    4.5192   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    0.8272   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.6407   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    3.3456   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    2.9134   -3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -3.7677    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -2.9486    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -2.0259    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -3.0918    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -2.2615    4.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.8748    3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.3034    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.6133   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.9406    4.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -1.0924    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -2.0349    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -0.4638    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -2.6309    3.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -3.5207    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.9952   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -2.3158   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -4.6353    4.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -4.1385    4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.7516   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.9240   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -3.6935    6.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -2.1593    5.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.6302   -3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.6284   -3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315   -3.4012    6.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.0938    7.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268   -1.8141    5.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
6420623

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
323

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAIAAAAAAAAAAABAAAABAAIAAAQCAAAEAAACAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-cyclobutyl O1-tridecyl oxalate

>  <PUBCHEM_IUPAC_CAS_NAME>
oxalic acid O2-cyclobutyl ester O1-tridecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-cyclobutyl 1-<I>O</I>-tridecyl oxalate

>  <PUBCHEM_IUPAC_NAME>
2-O-cyclobutyl 1-O-tridecyl oxalate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-cyclobutyl O1-tridecyl ethanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxalic acid O2-cyclobutyl ester O1-tridecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-18(20)19(21)23-17-14-13-15-17/h17H,2-16H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PEQWXHAQGOIBCE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.4

>  <PUBCHEM_EXACT_MASS>
326.24570956

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H34O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
326.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.24570956

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 907-Cycleanine (121313)
 OpenBabel04122607053D

 88 94  0  0  1  0  0  0  0  0999 V2000
   -2.5332    0.9012   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -0.9018   -1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    3.0908    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -3.0908    0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    2.7959    2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -2.7956    2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640   -2.3499   -1.3426 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    2.3496   -1.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -1.6632   -1.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8887    1.6630   -1.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1987   -0.4531   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.4531   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -2.8847   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    2.8846   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.5491    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.5492    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -1.7646    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    1.7651    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -2.6019   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    2.6020   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.7642   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.7642   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.1958   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    2.1957   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333   -3.3642   -2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    3.3637   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    0.5404    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -0.5405    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    1.8620    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -1.8619    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    1.7394    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -1.7395    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -2.1463   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    1.8990    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -1.8971    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    2.1438   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    1.4039   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.4041   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    1.4966    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -1.7489   -1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.7463   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -1.4947    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    3.9709   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -3.9707   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    2.9390    3.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -2.9368    3.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.2775   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.2770   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -3.6301    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -3.4093   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.6305    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    3.4089   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681   -2.1700    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1793   -1.4238    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    2.1708    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    1.4246    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -3.6175   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -2.7048    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    3.6174   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7054    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -4.2521   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -2.9535   -3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258   -3.6916   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    4.2517   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.9529   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    3.6911   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036    0.4625    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -0.4624    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -2.3988   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.9430    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -1.9393    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.3947   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.2126    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -1.6822   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.6778   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.2093    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329    4.2301   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    3.5188   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    4.8872   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -3.5184   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -4.8869   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -4.2302   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.0721    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    2.0669    4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597    3.8271    4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.0684    3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.0643    4.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -3.8250    4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2 22  1  0  0  0  0
  2 38  1  0  0  0  0
  3 29  1  0  0  0  0
  3 43  1  0  0  0  0
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  6 32  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 47  1  6  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  6  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 12 16  1  0  0  0  0
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 33 40  1  0  0  0  0
 33 69  1  0  0  0  0
 34 39  1  0  0  0  0
 34 70  1  0  0  0  0
 35 42  2  0  0  0  0
 35 71  1  0  0  0  0
 36 41  2  0  0  0  0
 36 72  1  0  0  0  0
 37 39  2  0  0  0  0
 37 41  1  0  0  0  0
 38 40  2  0  0  0  0
 38 42  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121313

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.17
10 0.41
11 -0.14
12 -0.14
13 0.27
14 0.27
15 -0.14
16 -0.14
17 0.14
18 0.14
19 0.14
2 -0.17
20 0.14
21 0.08
22 0.08
23 -0.14
24 -0.14
25 0.27
26 0.27
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.08
31 0.08
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 -0.15
42 -0.15
43 0.28
44 0.28
45 0.28
46 0.28
5 -0.36
6 -0.36
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.81
9 0.41

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
6 11 15 21 27 29 31 rings
6 12 16 22 28 30 32 rings
6 23 33 35 38 40 42 rings
6 24 34 36 37 39 41 rings
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
46

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001D9E100000001

>  <PUBCHEM_MMFF94_ENERGY>
209.9593

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.114

>  <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18131357388551223057
11513181 2 18202009827950567046
12106331 60 17987244515757872591
12422481 6 18266740186152960020
13111901 25 18409728478628149584
13560911 43 18198909296039632515
13782708 43 16588297255429091914
14068700 675 17985828375025396365
14394314 77 18340495577449932545
14395042 24 18270410494872285675
14784336 7 17837481222238694159
15250474 111 18338795722927959652
15361156 5 17604158004257130220
15406563 185 17843697796684366804
15484559 13 16820199435940722716
15968369 153 17627791138621540748
16112460 7 18410862061492980610
19319366 153 18043242647355697886
23559900 14 17701552709785303702
3680242 22 18334860468081119976
392239 28 18261955133166309395
4058900 60 17751651077137319494
4144715 1 18410304618047173179
50009960 94 16662582430492594368
57527293 21 18336542716418569410
86090 222 15864641535709366314

>  <PUBCHEM_SHAPE_MULTIPOLES>
901.48
16.2
5.25
2.49
0
0
1.37
0
6.11
0
-0.09
0
0
-6.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1981.488

>  <PUBCHEM_SHAPE_VOLUME>
488.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 906-Curzerene (12305301)
 OpenBabel04122607053D

 36 37  0  0  1  0  0  0  0  0999 V2000
    2.5802   -1.5717   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.8382    0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9972    0.5213   -0.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -1.7618    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.3121   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    0.4049   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.9596    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.5866    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    1.4329   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -1.5947    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.6596   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.5728   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    1.2182   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.3831    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.9695   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.0161   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    0.2721   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -2.2635   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -2.5522    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    1.8080    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    2.0884   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.0197    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -0.0432    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.5345    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.8181    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -0.8944   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    1.0187   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    0.3998   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    2.1130   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.0236    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    2.5582    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.8716   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.4532   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    2.6289    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -2.5563   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -1.8339   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12305301

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 -0.29
11 -0.18
12 -0.01
13 0.14
14 -0.3
15 0.18
16 -0.3
2 0.14
25 0.15
26 0.15
3 0.14
30 0.15
31 0.15
35 0.15
36 0.15
4 0.18
5 0.18
6 -0.18
7 -0.04
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
5 1 6 7 11 12 rings
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBC39500000002

>  <PUBCHEM_MMFF94_ENERGY>
41.8157

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408322198555347540
10967382 1 18265615373115585868
11206711 2 18337675337748543231
11578080 2 17344612963234811489
12423570 1 14876927661935056843
12491281 212 18338804394540932633
13024252 1 17676492782535571083
13140716 1 18335987476089518496
13380535 76 18337106748561305054
13897977 150 18336265656647192116
14713566 1 18339632348640717033
15442244 35 18265893562653467522
15490181 7 17824813447636635541
15775835 57 18270974538691608186
16945 1 18120089481350709510
18186145 218 18195246611526314532
200 152 18272363221867115334
20510252 161 18339645653995667601
20525323 117 18335986457892151186
21501502 16 18409165515431052004
21524375 3 18045505214151214529
2334 1 18336550503294296004
23388829 49 18194126441105558988
23402539 116 18265603454560403030
23419403 2 16823547826767634589
23557571 272 18200039563173873478
23559900 14 18342732980500936834
25 1 18044941168727788772
2748010 2 18335994116050877094
353137 74 18188761864023763275
528886 8 18338789009873048307
6333449 129 18410575063383434253
69090 78 18338232661738002573
74978 22 18340774728247247678
7832392 63 18338517417932518812
81228 2 18261677085694859161
9709674 26 18409169939290019742
9981440 41 18117549854942233880

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.6
2.48
1.09
3.11
0.34
0.37
1.2
-1.31
-1.03
-0.1
-0.8
-0.11
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.637

>  <PUBCHEM_SHAPE_VOLUME>
184.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 905-Cupressuflavone (5281609)
 OpenBabel04122607053D

 58 63  0  0  0  0  0  0  0  0999 V2000
    1.7313   -0.5330   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.5330   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -0.9189   -3.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.9188   -3.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -4.8663   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    4.8662   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -4.5710   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    4.5710   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    2.5521    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -2.5520    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.7228   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.7228   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.3439   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.3438   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.7317   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.7316   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -1.4947   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.4946   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -3.5080   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    3.5080   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -2.8841   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    2.8840   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -3.3601   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    3.3601   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.1228    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    1.1228    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.4448    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.4448    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -0.1596    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    0.1596    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -0.4462    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    0.4462    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.0431    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -1.0430    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    0.4639    2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096   -0.4638    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    1.9534    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -1.9532    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.6637    2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -1.6636    2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -3.4888   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    3.4888   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -2.9043    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    2.9043    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.6141   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.6140   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.3592    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.3592    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    1.2910    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -1.2909    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -5.1859   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    5.1859   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    0.2291    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -0.2290    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    2.8858    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -2.8856    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    2.1904    3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -2.1903    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 51  1  0  0  0  0
  6 20  1  0  0  0  0
  6 52  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 39  1  0  0  0  0
  9 57  1  0  0  0  0
 10 40  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 47  1  0  0  0  0
 32 36  1  0  0  0  0
 32 48  1  0  0  0  0
 33 37  2  0  0  0  0
 33 49  1  0  0  0  0
 34 38  2  0  0  0  0
 34 50  1  0  0  0  0
 35 39  2  0  0  0  0
 35 53  1  0  0  0  0
 36 40  2  0  0  0  0
 36 54  1  0  0  0  0
 37 39  1  0  0  0  0
 37 55  1  0  0  0  0
 38 40  1  0  0  0  0
 38 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281609

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.16
10 -0.53
13 0.08
14 0.08
15 0.09
16 0.09
17 0.08
18 0.08
19 0.08
2 -0.16
20 0.08
21 -0.15
22 -0.15
23 0.47
24 0.47
25 0.05
26 0.05
27 -0.14
28 -0.14
29 0.03
3 -0.53
30 0.03
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.08
4 -0.53
40 0.08
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.45
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.45
52 0.45
53 0.15
54 0.15
55 0.15
56 0.15
57 0.45
58 0.45
6 -0.53
7 -0.57
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 13 15 23 25 27 rings
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings
6 2 14 16 24 26 28 rings
6 29 31 33 35 37 39 rings
6 30 32 34 36 38 40 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
999

>  <PUBCHEM_CONFORMER_ID>
0050974900000001

>  <PUBCHEM_MMFF94_ENERGY>
134.4322

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.26

>  <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17261315216071600648
11421498 54 16263549864719691887
11582403 64 16747009361969151044
12156800 1 16910054188810041848
14028597 1 16609415935602759161
14040221 10 17113839933651189136
14400156 162 17536268676196300570
14674994 50 14347729996498057914
14705955 166 17762051043232971736
14856354 85 17677605364244694986
15351339 4 15818751682557237011
18681886 176 17835001728727903797
20511986 3 15073168999275748166
20600515 1 17530958043338863117
22121540 332 18338531772098837650
22122407 14 17272281341019062488
469060 322 18121748837855213692
613672 6 18114187415314380883

>  <PUBCHEM_SHAPE_MULTIPOLES>
764.49
9.12
5.79
4.91
0
0
0.1
0
16.99
0
-3.52
0
0
4.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1750.573

>  <PUBCHEM_SHAPE_VOLUME>
392.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 904-Cuparene (86895)
 OpenBabel04122607053D

 37 38  0  0  1  0  0  0  0  0999 V2000
    1.0411    0.2563    0.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9077   -0.7286   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.6225    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.1122   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    1.3854   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    0.1662    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.0852    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -2.1887    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -0.7482   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.2538   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.0020    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    1.1727   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -1.0832    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    0.0041   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0832   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    2.4248    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.9636   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.3075   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.5343    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.9691   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.6954    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    0.1659    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8584    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.8813    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -2.7450   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.2676    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -2.7124   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.2501   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -1.3559   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -1.1847   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    2.1952   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.8569    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    2.0273   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.9980    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    0.8995   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -0.4726   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -0.7417    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86895

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.14
31 0.15
32 0.15
33 0.15
34 0.15
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 1 2 3 4 5 rings
6 6 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001536F00000001

>  <PUBCHEM_MMFF94_ENERGY>
59.8094

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408601465713282637
107287 299 18060142080227329524
11471102 20 18412544327168483349
12616999 72 17275389815114310079
13380535 76 18334574676446141778
13538477 17 17312818312200517019
14115302 16 17095249145876771019
15219456 202 18411140268015383433
15375358 24 18335418006381029241
15375462 6 18408885131054313917
15775835 57 17385720296582036849
16945 1 18337402590477804072
18186145 218 18340489946251441549
200 152 17846779607069071541
20201158 50 18412830178769577159
20279233 1 18334861631985666867
20361792 2 15769775732177513200
20559304 39 17677597701236990361
20645476 183 16588026827266456987
20645477 70 18273215275002180007
20671657 53 18126860291651778126
21501502 16 18270405966615615817
21730867 7 18130790083241902508
22802520 49 18262249828126236051
23402539 116 18261382399182279694
23402655 69 18342172246323593445
23557571 272 18116448118062507507
23559900 14 18335417959236726258
2748010 2 17903646520003143649
3060560 45 18412544344706860700
4047638 21 18114183055326398120
474 4 16516259568390494708
528886 8 18339922718362737960
58051976 378 18341047497008907245
69090 78 18411696608510164367
7364860 26 18335978684275853530
77492 1 14620798210260322345
8030462 33 17022901207823309529
9709674 26 18409172108132531103

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.27
1.66
1.22
5.34
0.2
0.1
-0.26
-0.95
-0.82
-0.06
-0.62
0.17
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.125

>  <PUBCHEM_SHAPE_VOLUME>
173.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 903-cuminaldehyde (326)
 OpenBabel04122607053D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.8343   -0.8359    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.2250   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    0.2184    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.4351   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.4324    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.4236   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -0.9923    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.4181   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.9979    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.2073   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.2011    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.2664   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -1.5046   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -0.3286   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.0353   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.0400    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.3262    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -1.5019    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    2.3757   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.9425    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    2.3653   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -1.9531    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.1849    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
326

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.09
11 0.42
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.06
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000014600000001

>  <PUBCHEM_MMFF94_ENERGY>
25.6077

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260827111434820184
10219947 1 17989490735902234733
10857977 72 18342167864960936369
11206711 2 18334856078582657389
11543360 7 15647341895837041987
12032990 46 18341058479446050295
12932764 1 17967249810231939348
14325111 11 18410856546802516353
14993402 34 17821737142966818798
15310529 11 16732700545278182804
16945 1 18410575071830989509
19026448 4 16486975081206605313
19026448 5 16443345360304825861
193761 8 17689997830292832325
20645476 183 17531260499067433534
21293036 1 18334584563471283324
23380061 330 18343294890497298647
23402539 116 18271511044452266934
23402655 69 18195508317881807749
23463225 33 18188203204674047114
23552423 10 17898574434309844484
2748010 2 18121500425489242295
369184 2 18335128783198953160
5084963 1 18130796620303459208
7364860 26 18128259089317141136
8030462 33 17749117660191119852

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.6
1.27
0.9
1.12
0.26
0
-1.27
0
0.34
0
-0.94
-0.11
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.901

>  <PUBCHEM_SHAPE_VOLUME>
128.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 902-Cucurbitacin E (5281319)
 OpenBabel04122607053D

 84 87  0  0  1  0  0  0  0  0999 V2000
    2.2282    0.5996    2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    3.2274   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.7852   -2.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    2.1622    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -1.1787   -2.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -2.2522   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897   -2.0825   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -1.2817   -2.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.0097    1.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0081    1.5851   -0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3126    1.5225    0.9847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4248    1.1778    0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9999    1.2153   -0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0302    1.5615    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    1.5245    1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5362    0.9822   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.3886   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -0.2447   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7978   -0.5433    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    1.1411    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    3.1426   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    1.8201   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1243    2.2782   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.7481    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -0.0871    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -2.0381    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503   -0.4199   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    1.5705   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    1.3606    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103   -1.8081   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -1.0894   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -3.2998    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700   -2.3443    2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.1033    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.5754    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -2.0224    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -2.4435    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -3.0165   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.6801   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164   -1.7956   -2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    2.6142    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.0924    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    0.9822    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    2.5952    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    2.5122    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.1075   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    1.3554   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.9291   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.9158    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -0.8853    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.0786    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    1.9688    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.0329    3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    3.4902   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    3.5039   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    3.6872    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    2.2287   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    2.1681    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    3.2932   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.4295    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.0302   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.8479    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    1.7278   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    2.2798   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.5406   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    3.4465    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -3.5030    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -4.1815    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -3.1923   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -2.5584    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374   -1.5295    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -3.2341    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -0.7580   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -1.7260   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170    0.1276    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945   -3.4636    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.8015    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -2.4041    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -2.7444   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -4.0012   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -3.1416    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -2.8362   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145   -1.1510   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809   -1.4731   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 62  1  0  0  0  0
  2 66  1  0  0  0  0
  3 17  2  0  0  0  0
  4 29  2  0  0  0  0
  5 31  1  0  0  0  0
  5 74  1  0  0  0  0
  6 30  2  0  0  0  0
  7 36  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
  9 10  1  6  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  1  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11  9  1  1  0  0  0
 11 20  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  1  0  0  0
 12 22  1  0  0  0  0
 12 42  1  0  0  0  0
 13 11  1  1  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  1  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 13  1  1  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22  2  1  1  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 60  1  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 31  2  0  0  0  0
 27 61  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 35  2  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281319

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
21
20
13
4
17
22
19
12
24
5
6
23
8
7
9
16
25
14
3
11
10
15
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
13 0.06
15 0.28
16 0.06
17 0.45
18 0.28
2 -0.68
20 0.14
22 0.34
24 -0.28
25 -0.29
26 0.2
27 -0.29
29 0.49
3 -0.57
30 0.49
31 0.09
34 -0.14
35 -0.29
36 0.42
39 0.66
4 -0.57
40 0.06
5 -0.53
6 -0.57
60 0.15
61 0.15
62 0.4
66 0.4
7 -0.43
73 0.15
74 0.45
75 0.15
8 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 8 acceptor
3 26 32 33 hydrophobe
3 36 37 38 hydrophobe
5 9 10 12 14 15 rings
6 11 13 18 20 24 25 rings
6 18 24 26 27 30 31 rings
6 9 10 11 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
0050962700000001

>  <PUBCHEM_MMFF94_ENERGY>
161.9586

>  <PUBCHEM_FEATURE_SELFOVERLAP>
76.25

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12967128341129204483
10319926 262 16056610811384402580
11377469 6 18130795517109300720
117089 54 18410863165516444342
12422481 6 15769788939349608889
131258 43 18188500171666964444
1361 4 18268992162271801222
13690498 29 17894633630154248757
13782708 43 18412542128171504134
13811026 1 18410565193363952226
13911987 19 14129058119175663105
13947930 73 18272374229942791838
14068700 675 18408885105949245968
14118638 360 18342458183766368216
15001296 14 18263638631819621730
15064981 194 14779544613549401223
15064986 266 18334862719145408997
15082195 135 15430032158950377808
15183329 4 17458624480604036658
15361156 5 17531539693231855028
16989378 47 18334295370744679922
18393751 57 11743836989176558133
19438510 23 8862942758331207086
19841028 212 18270676588690543527
19958102 18 18260264165845197842
21033648 29 12679194803611130515
21033650 10 16370998565129481421
21987483 16 16269653455882666951
22122407 14 9655279433415607862
22223350 30 17771897509235916263
22393880 68 17168971443980612249
23559900 14 18189885591215471169
23569914 152 17536839258095401895
23569914 2 12030105651415973419
24983565 74 17914324934474425975
25269216 80 17603877697157686543
2748736 6 9583227324129999178
2838139 119 7997428108467529459
32027 91 18269831077127846043
3383291 50 18060133245807676126
3862424 121 17533522233003669179
392239 28 16056873654386606525
4258327 124 10881398743204236723
44880168 125 18266452282592240207
474113 269 17489296495975153511
5104073 3 15267338556805854240
513202 73 18131068238720882061
563151 74 11023831656440018644
57527293 21 17203054105513618729
57527295 17 17749949943449569208
6608658 132 14634859808623027711
86090 222 18272071800258591442
9896288 288 17058667152806666688

>  <PUBCHEM_SHAPE_MULTIPOLES>
776.23
19.58
3.63
2.47
19.36
0.68
0.12
21.5
6.77
0.7
-0.09
-0.73
0.01
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1660.896

>  <PUBCHEM_SHAPE_VOLUME>
425.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 901-Cucurbitacin B (5281316)
 OpenBabel04122607053D

 86 89  0  0  1  0  0  0  0  0999 V2000
    2.1122   -0.7962   -2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -1.6151    2.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -3.2275    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    2.0519    2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -2.2058   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    3.8031    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775    2.1201   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    1.4843    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -1.2041   -1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0609   -1.6503    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3643   -1.7381   -0.8407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0567   -1.3283    0.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3637   -1.2534   -0.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0821   -1.8429   -2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.7327   -1.6920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5996   -0.9412    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    0.1120    0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0511   -1.3488    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -1.4785   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.3294   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -3.1875    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -1.8045    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3180    0.5026   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -2.4050    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.3519    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.2528   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    1.7709   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    1.8387    1.7185 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4260   -1.4182    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -1.3774   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    2.5757    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    2.7083   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    1.4143   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.0882   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    0.5318   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292    1.9763   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    2.2649   -2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    3.0138   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.8394    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.0309    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -2.8317   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1601   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.3560   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.8993   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.7031   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -1.2239    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.1483    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.8327    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -1.4406   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.3321   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    0.9364   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    0.7041   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    0.5776   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -3.8004   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -3.4408    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -3.5556    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -3.4104    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -2.2832    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -2.3866    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.0240    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -0.1867    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    0.0203   -2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    2.3005    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.0952   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.3763    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -2.0888    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.5139    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -3.5186   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    3.6344   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    2.2499   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.9930   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431    0.7237   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949    2.3093   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    0.9453   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.7686    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    1.6053    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -0.1960   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565    3.2825   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    2.1563   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.5932   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    4.0095   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    2.8316    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    3.0697   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    3.0690    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193    1.3496    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    1.8061    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 64  1  0  0  0  0
  2 18  2  0  0  0  0
  3 68  1  0  0  0  0
  4 28  1  0  0  0  0
  4 76  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 36  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
  9 10  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  6  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11  9  1  6  0  0  0
 11 19  1  0  0  0  0
 11 41  1  0  0  0  0
 12 11  1  6  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  6  0  0  0
 13 22  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  6  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 12  1  6  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 48  1  0  0  0  0
 19 26  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22  3  1  6  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 63  1  1  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 34  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 35  2  0  0  0  0
 34 75  1  0  0  0  0
 35 36  1  0  0  0  0
 35 77  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 40  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281316

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
22
27
14
21
2
26
18
28
4
24
20
5
11
17
19
23
16
15
6
8
10
13
7
9
12
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
12 0.06
15 0.28
16 0.06
17 0.14
18 0.45
19 0.14
2 -0.57
22 0.34
23 -0.28
26 -0.29
27 0.2
28 0.34
3 -0.68
30 0.49
31 0.45
34 -0.14
35 -0.29
36 0.42
39 0.66
4 -0.68
40 0.06
5 -0.57
6 -0.57
62 0.15
64 0.4
68 0.4
7 -0.43
75 0.15
76 0.4
77 0.15
8 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 acceptor
3 27 32 33 hydrophobe
3 36 37 38 hydrophobe
5 9 10 13 14 15 rings
6 11 12 17 19 23 26 rings
6 17 23 25 27 28 31 rings
6 9 10 11 12 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_CONFORMER_ID>
0050962400000001

>  <PUBCHEM_MMFF94_ENERGY>
162.8118

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14418403348483477578
10533779 1 18341037528607201889
10554248 39 17346325834731493982
11135609 201 18341898502309017187
11578080 2 18335997401595805419
117089 54 9799394655492980093
12422481 6 16660360376994717878
12655364 131 15502362410486628161
12975358 362 18195266441945150353
13383661 66 12390353150576695229
13690498 29 16485831705173126311
13782708 43 9439402424092358980
13911987 19 17203325624381518911
14950920 106 13118581648877203269
15082195 135 17489580121960325967
15163728 17 18130792230852430847
15183329 4 14907909301377286986
15513586 35 17829619700682931165
15840311 113 18335983048094411189
16989378 47 11096164141338311820
19438510 23 18410291402115486776
19958102 18 11527941244842298580
20567600 247 9367345912396888748
20691028 202 18337957779547316521
21033648 144 18411413995282594349
21033648 29 17748829587791416427
21223535 225 18201998867890306780
21599406 157 15195569022051535332
22122407 14 18336827601889639016
22393880 68 14260483770862646055
23559900 14 17095806521527943470
23569914 152 11309549502614680697
23569914 2 17904720575640441812
25269216 80 13686299118791479277
2748736 6 18335698382083898236
2838139 119 18270400460736463725
3862424 121 12462704348167838653
392239 28 17386000715371170340
4112364 45 18336264522886635227
4144715 1 18336558182707117850
4258327 124 18342455920856387949
474113 269 12685098129170611233
484985 159 8646497306403710639
50677037 204 18410854334911196576
5104073 3 17676482843950028858
563151 74 18186518787410236050
57527293 21 15936693765723569542
57724786 102 18127418860548620735
6608658 132 16988853734773244609
999808 66 12973874910771627440

>  <PUBCHEM_SHAPE_MULTIPOLES>
776.23
18.79
3.92
2.49
21.99
1.18
0.15
21.37
3.99
-0.23
0.25
-0.89
0.18
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1655.22

>  <PUBCHEM_SHAPE_VOLUME>
428.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 900-Cubenol (11770062)
 OpenBabel04122607053D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -1.0782    1.0292   -1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.9366   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0338   -0.3457    0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4236   -0.2974   -0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0226    2.2019    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1725    0.9800    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    2.2553   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.8074    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -1.5055   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.6030    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.4188    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    3.5155    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -1.6414   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -1.4316   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -1.5700    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -2.9125   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -0.3405    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.2691   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    2.1494    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0900   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.9713    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    3.1094    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    2.4206   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.6851    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    0.7424    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -2.4322   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.5376   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.1695   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   -0.6440    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    3.5884    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    4.3748    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.6175   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.1556   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   -0.6778   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -2.3922   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -1.2309   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -0.7567    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -2.4891    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.6337    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -3.1673    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -3.7594   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -2.7957   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  1  0  0  0
  2  8  1  0  0  0  0
  3  4  1  6  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5  2  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11770062

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
2 0.28
27 0.15
3 0.14
33 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00B398CE00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.2633

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17546162368952152215
10967382 1 17835241525125526691
11578080 2 17532067450850818884
12382932 28 18341324582650380376
12423570 1 15592134609489371053
12553582 1 18409731737796794226
13027679 85 18410579478578477957
13083527 12 17832388223869504946
13140716 1 18410573989557494011
13380535 76 16828123074839282160
14178342 30 18126281084951872489
14790565 3 17980219490643860856
14817 1 14319297072432702186
15001771 113 18410581707534343354
15375462 189 18187374202945237994
15442244 35 18341620351631731739
15490181 8 16966885239083709681
16752209 62 18120933897680363879
16945 1 18267020553044017042
17990270 104 18268148845237262938
193761 8 18411420652160350993
19591789 44 17332257398553974499
19868273 325 18410578344712263102
20510252 161 17983577407812776928
20559304 39 18124315170887704051
20645476 183 17613179381156028612
20645477 70 17907290306434778951
21501502 16 18339366382389907555
22112679 90 18269572631264551451
2255824 54 17690283033280277781
22802520 49 17410501983339868230
23184049 29 18410288125124167506
2334 1 18338517568019166299
23388829 49 17911504712474605026
23402539 116 18053929676305839951
23419403 2 17397209192386034716
23552423 10 18050007989229000387
23557571 272 18057615265922555854
23598294 1 18047758091990849682
257057 1 18338786896743876955
2748010 2 18412257367523622055
3071541 250 18267313203610307247
33824 294 17545879794807296187
34934 24 18411698828554517144
352729 6 17400643727377096472
6992083 37 18199488635145306011
7364860 26 18053385680011511970
7832392 63 18341057414499668459
81228 2 18268705013468803747

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.58
3.57
0.95
0.95
1.8
0.06
-3.63
-0.16
-0.93
0
0.33
-0.15
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.188

>  <PUBCHEM_SHAPE_VOLUME>
187.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 899-cryptone (92780))
 OpenBabel04122607053D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -3.3958    0.0400    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -0.0300   -0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0848    0.0416    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.2747    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.2672   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.2271   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.2497    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.2455   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.0080    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.2594    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -0.1080   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.1631    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -1.3268    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -2.1907   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -2.1169    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.3524   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    2.1900   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.5080   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.1476    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -2.0939    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    1.2906   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.1897    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    2.1933    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.1911    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92780

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
17 0.15
2 0.14
24 0.15
5 0.06
6 -0.29
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 7 8 hydrophobe
6 2 4 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00016A6C00000002

>  <PUBCHEM_MMFF94_ENERGY>
14.2907

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409452483655123001
10857977 72 18410284839500410593
12032990 46 18409174298560369403
12932764 1 17632291315297113162
14325111 11 18410575076136623241
15775835 57 18341617044116458680
16945 1 18413384341177582932
19973954 147 18411982421229744520
20871998 184 18058454377313653831
21040471 1 18412545379456413988
23235685 24 18412260657579470477
23402655 69 18196071272177630173
23463225 33 18409448042495584006
23552423 10 18334011700918127798
2748010 2 17619626878344002206
29004967 10 15791725313062553756
369184 2 18410852165909351265
5084963 1 18271241617043405288
7364860 26 18343301470819647692

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.56
1.58
0.66
0.21
0.03
0.01
-0.03
-0.29
0.37
0.04
0.03
0.01
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.902

>  <PUBCHEM_SHAPE_VOLUME>
119.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 898-Coumarin; 7-hydroxy-4-methyl-3-propyl- (5375160)
 OpenBabel04122607053D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.2471   -1.7119   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.3785   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.4533    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -0.0303   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.1528   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.9740   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    0.6541   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    0.2922    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -0.6794   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -1.4567   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    2.4354   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    1.6188   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.4991    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.0682    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    1.2476    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -0.0955    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.0274   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -0.6850   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -0.6043    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.1405    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    2.6127   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    2.9090   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    2.9588    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    2.6800   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.3481    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    1.4089   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    0.5955    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -2.1204    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.0224    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    0.3502    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5375160

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.71
11 0.14
12 -0.15
14 -0.15
15 -0.15
16 0.08
2 -0.57
24 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.12
5 0.14
6 -0.17
7 0.03
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 6 7 9 10 rings
6 7 9 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
005204B800000001

>  <PUBCHEM_MMFF94_ENERGY>
42.2564

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410290294129884382
11132069 177 18340476846395311024
11471102 20 18410007736768823581
12236239 1 17846776300603688717
12251169 10 18411700988864908360
12382932 28 18340208591232933417
13140716 1 18337951311046318378
13221675 6 18408884023079449250
13380535 76 18342458140441953919
13760787 5 18261108603565045884
13862211 1 18409724045610249487
14115302 16 18187374245963131958
15196674 1 18338516451253666830
15209294 21 17917435263752582041
15309172 13 18411419488514104267
15375462 189 18040988532074429946
16945 1 18410001118366515294
17804303 29 18412546526676899204
17844478 74 17821445746810943541
18186145 218 18413385444973752157
193761 8 17689995639717145157
20261772 1 18410862087705921867
20510252 161 18200311000854659616
21029758 27 18113907052064475196
21267235 1 18409456868563680514
21501502 16 18266457805101732350
21637258 2 15719386261190803225
22182313 1 18193555558342170085
23184049 59 18409735066786331945
2334 1 18121496023126768950
23402539 116 18272925021106814045
23463225 33 18335982059919512636
23493267 7 17386274399172152501
23559900 14 18271240621434243600
26918003 58 17967254191462649841
2748010 2 18194677292331188798
335352 9 18411136922499571862
5104073 3 18338509863264452586
528886 8 18411693318079750010
53655031 270 18412546487721701601
58807428 26 18336815459837810570
69090 78 18341609330571537847
7832392 63 18340767160135096431
8809292 202 18261392282255747994

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.79
2.04
0.71
2.32
0.01
0.02
-0.42
1.87
0.15
-0.21
0.3
-0.04
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
663.659

>  <PUBCHEM_SHAPE_VOLUME>
173.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 897-Coumarin Dihydroxycoumarin (54679630)
 OpenBabel04122607053D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.9305   -1.5034   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.6433   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -0.9958    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.7803    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    0.7551   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.6324   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.2737   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    1.5449    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -1.2345   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -0.4314    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.9553    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.4336    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.0283    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    2.6301    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.3168   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    1.5965    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.8069    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    2.8505   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.2895    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54679630

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.15
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.05
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 12 13 rings
6 5 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
14

>  <PUBCHEM_CONFORMER_ID>
0342584E00000001

>  <PUBCHEM_MMFF94_ENERGY>
39.098

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050568744158669316
11206711 2 18408887317160999764
11769659 78 18409725183802826746
12032990 46 18337113483291792171
13380535 76 18124872365843405117
14325111 11 18410855473277022144
161256 15 18268991054101420232
16945 1 18338517430500968036
193761 8 18050568435127044647
19973954 147 18410856559803527780
20201158 50 18413105035149080175
20871998 184 18201719539626539575
21501502 16 18410299120340678452
21501925 9 18337941389919829890
2334 1 18266459986966289013
23402539 116 18272077302026605799
23463225 33 18337956791239880575
23552423 10 18260550060342905020
23559900 14 17982731875678303502
241688 4 18409449215048081905
2748010 2 18339073908123375173
5084963 1 18272652354838904602
528886 8 18194677060355715840
7364860 26 18198062680412837704
8809292 202 18333455352028968203

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.68
2.14
0.59
1.32
0.71
0
-1.68
0.03
-0.94
0
0.01
0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.299

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 896-Corynesidone (42611455)
 OpenBabel04122607053D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.1504   -0.7765   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    1.9499   -0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -2.6916    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    0.5661    1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    2.9111   -0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.6876   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.4162   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.5817   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    0.8152    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.8896   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -1.3977   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -1.7175   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    1.9246   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.3208    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.2329    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -1.0661    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -1.5858    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.2466    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    2.1368    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -2.8067   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -2.7011   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -0.2327    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    2.2594    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605   -1.8290    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    2.6687    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    2.7549    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    2.0151    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -2.8385   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -3.2770   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -3.4111   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -3.4803    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243   -0.2349    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
42611455

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.17
10 0.08
11 -0.14
12 -0.15
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.14
2 -0.23
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.53
31 0.45
32 0.45
4 -0.53
5 -0.57
6 0.09
7 0.08
8 0.08
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 6 8 9 12 14 17 rings
6 7 10 11 15 16 18 rings
7 1 2 6 7 8 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
72

>  <PUBCHEM_CONFORMER_ID>
028A32FF00000001

>  <PUBCHEM_MMFF94_ENERGY>
85.7943

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18336820983550517624
10616163 171 18196374938179337023
10967382 1 18337949094864338006
1100329 8 16176228179986367591
11086676 242 18409728426719263752
12251169 10 18342457023623518483
12382932 28 18272937154252242465
12553582 1 18264200331953338198
12633257 1 18201999876394874723
12644460 14 18043555938822525961
12696612 119 18410294739368320900
12714826 92 17168701912622162767
13140716 1 18412826888883008043
14178342 30 18195234731836366162
14223421 5 18338507633907308804
14787075 74 17123379257404431376
14790565 3 18046915054642096740
15209289 33 17822859658550754370
15209294 21 17987229109456986872
15375462 189 18041839498255941666
15442244 35 18411979148169285362
15527383 91 18410293575738190762
16945 1 18336825385216834197
17349148 13 18202272616077810519
17492 89 18338796835510131859
17804303 29 18268714909326765110
1813 80 17458347399389270110
20559304 39 18336271240009705508
20715895 44 18054797183303545537
20739085 24 18188483696647000992
21501502 16 18271520991697023847
22112679 90 16767315606704568663
22445834 79 18338516464317877877
2255824 54 17971479743444821692
23184049 59 18341334383918619875
2334 1 18410565215155494990
23388829 49 18053086608585457990
23419403 2 16909688966677652181
23463225 33 18410575123481516397
23557571 272 15051459370525373863
23566358 27 18408326605560798630
2748010 2 18122344566972853125
4409770 3 17540241056876966380
5104073 3 18341342141083270507
58807428 26 18199481991226758779
7097593 13 18410291440759642835
7364860 26 18272093816059560828
84936 31 16056041199561997406

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
6.92
2.93
1.06
2.51
0.36
0.04
0.74
3.35
-1.5
-0.35
0.18
-0.12
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
853.146

>  <PUBCHEM_SHAPE_VOLUME>
203.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 895-Copaene (12303902)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.8501   -1.2197    0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3104    0.5461    0.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4265   -0.2667    1.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9261    0.1149   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6316   -0.0540   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2316   -2.1737   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.5783   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.4860    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.9180   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -1.9795    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.5738    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    1.0835    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    1.4671   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    2.0924    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -0.0100   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6289    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.7111    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.0184   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.1654   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -3.1460    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.3616   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -2.0666   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -1.8271    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -0.1901    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.2864    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -1.3912    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -2.7897    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.4386   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    0.3610    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    1.6499    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    2.0309   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.1393   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.6546   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    2.3888   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.5187    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    2.5726    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    0.1088   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    0.4949    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.0732    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4  1  1  1  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  2  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12303902

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
13 0.14
30 0.15
4 0.12
8 0.14
9 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBBE1E00000001

>  <PUBCHEM_MMFF94_ENERGY>
45.0073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.751

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340764940270377637
12138202 97 17416120809737594516
12326174 3 17168137919281656738
12423570 1 8329095477432331178
12491281 212 18189065333469870676
12808571 1 18187652456622330980
12932764 1 17847055576182642829
13024252 1 15145748174753946516
13132413 78 17697592200060881042
13380535 21 18339653320739436307
13538477 17 18116142445202926435
13705890 14 14979956999093309341
13764800 53 18337677528698939235
14181834 199 18268998587743160894
14648413 74 18045792173885467293
14817 1 13502862830984945082
15534591 1 17534078633463760132
15775835 57 18130785663968383833
16945 1 18196087974144536886
17357990 137 18041274478223001580
1813 80 17532919525270653162
18186145 218 17632863018689497401
19837323 101 17900278686218081572
20511035 2 18342166744001255014
20559304 39 18410285900368051033
20653085 51 18044677496770321932
20671657 1 18410013221594852900
21501502 16 18412544288888453991
21524375 3 17895202172239784460
22802520 49 17917163800064744884
22854114 111 18272086067933264585
230 275 18412536596427732617
2334 1 18340485582517117989
23419403 2 15605056499482483851
23526113 38 17202505384237800398
23557571 272 17697599153613186504
25 1 17774454818683587577
2748010 2 18340484482931630847
276578 36 18342179968394995819
298252 57 18189069748965367236
3071541 158 18051134683393738486
430814 3 17968664937679129116
4990 188 17132120160455322117
528886 8 18409453621657900308
53812653 166 18059286664428382139
549884 4 17489590060567532929
57177213 63 18408045125682400655
7364860 26 18201435822766804766
77492 1 17751063911282654782
81228 2 17624968722660187695

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.06
2.09
1.27
3.8
0.6
0.19
-2.09
-0.66
-0.19
-0.29
-1.07
-0.38
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.68

>  <PUBCHEM_SHAPE_VOLUME>
175.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 894-columbamine (72310)
 OpenBabel04122607053D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.2157    1.6222    0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730   -0.2723   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -2.5188    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568   -0.5738   -0.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    1.1414    0.1209 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7866    2.3613    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    2.2410   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -0.1003    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    0.9770   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.1609    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.2986    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -1.2241   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.2109    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.0798   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.9305   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.3279    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.3764    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.2407   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.3673    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -2.1869   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.7307   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -2.0115   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.1259    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309    0.9276   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886   -0.4178   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    3.2371   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    2.4435    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    2.2014   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    3.1188   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    2.3224    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -2.2227   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    1.8432   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.2290    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -3.1965   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -2.8798   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998   -2.3687    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.1434    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.1491    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.5217    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    1.2086   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6606    1.7409    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9064    0.7218   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -1.3068   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -0.2931   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    0.4704   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
72310

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 0.21
12 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.36
5 -0.21
6 0.49
7 0.14
8 0.36
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 13 14 17 20 21 22 rings
6 5 6 7 8 9 10 rings
6 5 8 11 12 13 14 rings
6 9 10 15 16 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
00011A7600000001

>  <PUBCHEM_MMFF94_ENERGY>
109.236

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340193177581817288
10366900 7 18334867104100965530
10835480 77 18410566314873377021
10906281 52 18268447775699308983
11045977 3 18412544340090120267
11488393 25 17344366453582557534
11578080 2 17025141926436826942
11963148 33 18409444808454970774
12011746 2 18411983550521216015
12107183 9 17469314838639344602
12166972 35 17749113305094542324
12236239 1 17489868258943022069
12403259 415 18410003330454533996
12516196 113 18272647957177573729
12596602 18 15338823296796385999
12788726 201 18260827038800490041
13140716 1 17835233828897768392
13402501 40 18410293622893367907
13533116 47 17677041339821832938
14341114 176 18410296917328228889
14617045 38 18410297982010912295
14790565 3 17330276070038109777
15131766 46 15265337480056003096
15183329 4 18410571748222608769
15196674 1 18410011065542473251
15927050 60 17621603143495514516
15961568 22 17603870061297237652
16087824 20 18264208007841066429
17349148 13 17676209078386307716
17492 89 18123468280805242774
17844677 252 18272093789910455649
1813 80 17240201045279796789
18608769 82 18410855503885060198
18681886 176 18335140934252361620
19141452 34 18341894113147943567
200 152 18131628954694853273
21236236 1 18341613647494088473
21267235 1 18411989043752706486
21279426 13 18265046943432982069
21792934 111 18339909421286797969
221357 26 18271808986950892132
221490 88 18336550502988315034
22149856 69 18267319779816934075
23402539 116 18333447660074746359
23557571 272 18410015390342704933
23559900 14 18408881849688925457
239999 70 18273217504480310670
2871803 45 18335138665686664090
29717793 49 17418097602742562900
3004659 81 18187364328825798164
335352 9 18410573989515016639
34934 24 18411410748292742587
350125 39 18411139130508510884
3545911 37 18335421253165230591
4073 2 18114186375241387291
4214541 1 18337390444057193749
4325135 7 18187369805114777438
5104073 3 18411980239085548809
5283173 99 18115298974083036869
5486654 2 18408609158194927638
59755656 215 18409168783711663206
59755656 520 16515685546227740211
9709674 26 18197218053081140422

>  <PUBCHEM_SHAPE_MULTIPOLES>
486.03
14.84
2.43
0.83
3.33
0.16
-0.01
-1.63
1.91
-0.22
-0.37
-0.58
0.17
1.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1080.102

>  <PUBCHEM_SHAPE_VOLUME>
260.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 893-cladosporin (13990016)
 OpenBabel04122607053D

 41 43  0  0  1  0  0  0  0  0999 V2000
    2.9961   -0.3548    0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -1.3901   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8405    0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -1.9158    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    2.5019   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.7808   -0.4739 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3285   -0.7617   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.0085   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.5721   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.0117   -0.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5836    0.9327    1.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0117    0.9698    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.8031   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    0.6418   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    1.2081    2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -0.5763   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -1.6990   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    1.6720   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -0.7561    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.4937   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    0.2830    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.8295   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.4326   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.0492   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -1.0065   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.5407   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    1.3497   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    0.4987   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.3702    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.6963    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.2645    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    1.9674    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.4381   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.8567   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.1768    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.4423    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    2.1889    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    2.6141   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    0.1578    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -1.8322    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    3.2650   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  6  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13990016

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
19
12
15
7
14
6
17
20
8
13
16
18
5
2
4
9
11
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
13 0.14
14 -0.14
16 0.09
17 0.63
18 -0.15
19 0.08
2 -0.43
20 0.08
21 -0.15
3 -0.57
38 0.15
39 0.15
4 -0.53
40 0.45
41 0.45
5 -0.53
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 9 11 12 rings
6 14 16 18 19 20 21 rings
6 2 10 13 14 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
25

>  <PUBCHEM_CONFORMER_ID>
00D5788000000003

>  <PUBCHEM_MMFF94_ENERGY>
53.8629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18410001140400774778
10366900 7 17989209226724229660
11045977 3 18343586230744999228
11132069 177 18186807941867131637
11545043 162 18412553106408800986
11595378 159 17531238448805504284
12236239 1 17022906756672960748
12403259 415 18273219698512208073
12500047 106 18342457058368658230
12553582 1 16008751294898657390
12596602 18 17095530625090738632
12616971 3 14404911301096069626
12633257 1 18262778762292367464
13140716 1 17901680585161361435
13583140 156 17632577183941316422
13675066 3 18413114960881713998
14178342 30 18262511623753298050
14341114 328 17167864179625526640
14420673 8 17971189227915777226
14848160 33 13334722515099722424
15295992 7 18059848450820147442
15375462 189 16515682247718963748
16988056 13 11370426201306575866
1813 80 15647061434393706942
18186145 218 17131830980254521814
19862831 5 12967131622821465028
20554085 129 18264471915989586057
20645477 56 18341615927351102342
20645477 70 16917078745973994182
21033648 144 16630517484028343448
21033648 29 18273208707691190360
212916 134 18336538335699510313
23557571 272 18341900739533284566
23559900 14 18338806606892215182
23598288 3 16951664949034458644
2838139 119 16987720078883764161
3009799 131 18188756367167426839
474 4 16128657466071659852
495365 180 17774430599706156854
5104073 3 18261676986852673938
573450 72 17748826327974301545
57724786 102 16988010512834829960
58807428 26 17968377836580331331
602551 16 18261113019313814810
633830 44 18059565841597829869
7808743 9 18265334083355478796
90316 7 17385718067599726813
9862522 239 17749941151593174141

>  <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.04
2.08
1.5
4.01
0.43
-0.64
-4.28
-1.72
-2.2
-0.35
1.53
-0.4
1.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
861.902

>  <PUBCHEM_SHAPE_VOLUME>
221.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 892-Citronellyl pentanoate (61416)
 OpenBabel04122607053D

 45 44  0  0  1  0  0  0  0  0999 V2000
    0.0358    2.0732    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.3197   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.8683    0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5593   -0.3397    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.3639   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.5701   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.9808    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    2.5078   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -2.0914    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.0899    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    0.4098   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -2.6361   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    1.4899   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0476    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -3.1386    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.7802   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -0.5946    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.5566    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.0276   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.6429    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    1.6838   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.5366   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.3274   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -2.3643   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    2.4054    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.5952    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    2.7903    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    3.3842   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    2.8397   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -2.0437    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    0.4056    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    1.9943    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -0.4944   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.0758   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    0.9475    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.6433    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -4.2089    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -2.9908    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -2.6041    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -2.0065   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -3.7572   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -2.7294   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    0.0854   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -0.8473    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.5151   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61416

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
45
173
275
271
44
92
5
80
53
177
150
72
202
151
197
277
47
148
219
115
81
239
257
82
165
262
12
112
51
266
55
126
114
191
208
237
244
14
77
279
123
116
268
229
7
98
96
140
241
155
248
168
169
154
67
104
162
221
42
15
230
28
18
211
228
139
100
205
138
87
50
57
79
122
255
276
196
125
247
267
30
232
223
144
227
39
234
105
240
213
48
118
261
130
27
121
183
6
38
137
26
106
23
1
89
142
184
117
224
64
111
52
175
68
70
74
278
181
90
263
33
134
129
269
62
214
128
93
46
69
225
102
61
119
236
195
91
158
101
83
71
132
4
88
163
19
201
75
13
204
174
8
216
166
189
193
124
99
222
66
120
147
171
152
108
22
25
97
131
176
272
199
17
41
231
265
149
179
274
256
36
161
215
212
188
203
34
63
24
238
110
113
254
145
136
252
58
109
20
200
182
65
146
141
253
127
85
242
233
170
54
11
258
84
207
153
76
2
209
178
164
251
270
220
59
198
159
192
259
10
49
185
217
156
273
186
206
218
16
133
40
250
260
35
86
235
172
246
78
56
160
29
157
31
43
210
249
60
194
226
135
180
73
95
32
167
21
37
103
9
243
245
190
143
264
107
187
94

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
12 -0.28
13 0.66
15 0.14
16 0.14
2 -0.57
30 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 12 15 16 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFE800000003

>  <PUBCHEM_MMFF94_ENERGY>
12.6804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18120668932642621539
11321824 6 17337039647222764087
12633257 1 17845948436176062992
14022349 108 18122353371966844825
14081887 123 17768237269497240392
14178342 30 18270978851250730289
1420 336 17976821218034525859
14251711 518 17114955937541925279
14251751 93 18261101938197737018
14251757 5 18263097655335325686
15006816 218 18339362950790464678
17977361 122 18335696173906056266
19777482 4 17268889678480752343
20905425 154 18266745675306222663
21634736 98 18043816613625946220
23419403 2 17392484290949263909
23598291 2 17822581598088796660
23728640 28 18342458196276567715
257057 1 17335610294864865455
465052 167 17678762222291573121
57583515 115 18409729556269340694
602551 16 18411415116680482856
7064713 232 18269546153065361896

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.76
3.8
1.2
10.86
2.26
0.24
-0.84
-2.48
-2
0.34
-0.18
-0.01
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.104

>  <PUBCHEM_SHAPE_VOLUME>
212.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 891-citronellic acid (10402)
 OpenBabel04122607053D

 30 29  0  0  1  0  0  0  0  0999 V2000
    2.2379   -1.8931    0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -0.9662   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.2570    0.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0703    0.4767    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.2852    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.4682    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.6729   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.4879    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.8472    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.3207   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.0752    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.5456   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    2.1790    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -0.4405    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    0.1633    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    1.6200   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    2.1970    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.2710    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    1.0640    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.1171   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    2.4254   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.8186   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    0.5665    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203   -0.8773    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -2.1533    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -0.7915   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -1.6158   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.0487   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.1777   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -2.7396    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10402

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
19
49
134
143
92
35
132
89
139
61
152
115
46
106
153
128
77
117
98
146
119
113
120
17
40
129
2
79
149
114
8
121
145
66
91
4
150
124
148
22
127
18
103
70
95
30
84
43
142
74
24
58
62
110
83
138
68
108
104
9
97
107
57
131
140
48
126
28
101
109
34
80
141
136
94
125
100
64
55
130
76
10
116
85
31
26
56
137
13
86
87
123
53
73
15
50
32
112
38
25
69
122
37
105
60
5
67
147
23
111
41
42
65
135
71
33
133
11
151
29
3
20
63
144
44
59
54
14
90
1
102
78
21
88
118
51
99
72
96
45
39
52
47
16
36
93
7
27
75
12
6
81
82

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.28
11 0.14
12 0.14
2 -0.57
23 0.15
30 0.5
5 0.14
6 0.06
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 9 anion
3 10 11 12 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000028A200000013

>  <PUBCHEM_MMFF94_ENERGY>
11.3749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18412543219351608305
10857977 72 15123509250480583729
11769659 78 18343014454591443824
11806522 49 18412266142738062752
12162725 195 12613021782614228697
12932764 1 17846498183753703673
13705890 14 17894627058785551680
14123255 352 11459007415316476238
14251710 61 18272658926065332631
14251717 144 18334579074756338292
14252887 29 17917997174371169290
14350558 41 18412829109343800065
15239191 94 18202283597787076439
15375462 189 17845650468788523561
15477762 27 18260831522476976832
15757776 16 18260829259424974266
177051 138 18130790061825003809
17834074 16 18188494708790096131
18186145 218 17530958107916275113
18522851 268 17677039278527329919
19422 9 18340778125835540761
20442098 301 17703783704386847414
20645477 70 18271518780115615463
20671657 53 18040431083726356880
20711983 171 14490459851562555271
22169311 14 14549017676004587639
22485316 2 17988356070347105017
232386 152 17775286075212393661
23402539 116 17822855252515032130
23557571 272 16878216584667819629
23598291 2 18267890344230951397
58051976 100 18411141295087950413
581208 293 18411694422245158320
7364860 26 18271247247914946056
94968 8 18409735053785444050

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.11
1.66
1.19
3.86
0.12
-0.43
3.28
-0.35
-1.02
-0.04
0.15
-0.01
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.489

>  <PUBCHEM_SHAPE_VOLUME>
147.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 890-Citronellal (7794)
 OpenBabel04122607053D

 29 28  0  0  1  0  0  0  0  0999 V2000
    4.8390    0.4287    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.2017   -0.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0443   -0.0889    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.9032   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.7191    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.6475   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.7339    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    0.1850    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    0.7276   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.3011    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    1.2138   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.1306   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -0.4091    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.9683    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -0.6429   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.9720   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    0.4262    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.7542    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -2.2977   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.7174   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.0529    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.4429    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    1.0500   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.4724    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    1.2752    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677    0.1931    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.2154   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.0356   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    1.2404   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7794

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
16
98
54
115
105
112
10
62
123
48
75
111
68
74
27
106
42
81
118
122
114
36
87
121
66
113
3
43
88
59
22
116
96
97
17
18
91
119
104
38
50
95
93
14
70
110
84
2
5
108
35
60
99
34
63
23
83
102
89
101
15
103
65
120
30
92
47
39
31
56
44
67
90
20
109
117
69
72
8
12
13
107
40
51
32
85
79
57
86
52
53
94
4
61
37
24
100
11
45
76
82
64
9
49
6
7
77
55
21
33
46
41
58
29
19
28
26
80
78
25
1
73
71

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
22 0.15
23 0.06
4 0.14
5 0.06
7 -0.29
8 -0.28
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 8 10 11 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00001E7200000010

>  <PUBCHEM_MMFF94_ENERGY>
11.0017

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17703793621513611635
11401426 45 15985384495191458896
11543360 7 14045734971843440976
12251169 10 16950285134813696499
12932764 1 14836401398417754543
13690532 89 7853580097422249168
14123238 8 18333452058031281323
14252887 29 12901538027879381920
14325111 11 18411982438552038551
14897335 6 18272650155837098774
14993402 34 15267341829381081129
15219456 202 18335417915812273839
15501527 16 18411420617816475913
15775835 57 18130788962450682127
177051 138 11314309459758987891
17834072 8 17988653986753874854
17834076 25 17918557929274418992
18186145 218 18342745074263906623
20211469 26 8286200544004630807
20279233 1 18187372025528635467
20432913 95 12973879304011507296
20645464 45 18040435499284903667
20645476 183 15554441899485591813
20645477 56 18335139791368853373
20645477 70 17916874521349300774
20711985 327 15285360630179489463
20871999 31 14476953489745774341
21119208 17 14477244859947190425
21501925 9 10665227072764211118
22485316 2 12823298991980420188
23402539 116 17749383810925127903
23402655 69 17703790276177459529
42 15 16298383548106784112
449060 50 18408606967560620429
81539 233 18413109455351020462

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.17
1.25
0.84
1.23
0.25
0.06
-2.91
-1.3
0.26
0.21
-0.45
-0.11
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.303

>  <PUBCHEM_SHAPE_VOLUME>
140.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 889-cis-alpha-bergamotene (6429303)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.8963   -1.0083   -0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0879   -1.1730    0.8512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8640   -0.0652   -0.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9799   -1.0456   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.0157    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.3891    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.2947   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -2.2753   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    1.3070    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.1973   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    2.5065   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.8162   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    0.2073    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    0.8892    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.2775   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -2.1375    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.0320   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.6088   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -1.9512   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -0.0108    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.0397    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -1.1474    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.4032    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -2.9306   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -2.0543   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -2.8909   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    2.2418    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    0.9739   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.5509   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    3.4284   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    2.5085   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    2.5314   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    1.8885    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    0.4751    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    0.7542   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.9650    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.7919   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -1.4743   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -1.7467    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429303

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
7
1
8
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
27 0.15
3 0.12
33 0.15
5 0.14
7 -0.25
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00621A7700000002

>  <PUBCHEM_MMFF94_ENERGY>
40.2185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334861628070462140
10922523 26 18410016494639617950
11315181 36 17458617948248968548
12077114 3 18260829237602023644
12173636 292 17703799084701670729
12932764 1 18341900705669203966
13024252 1 16588020238738813963
13296908 3 18334577923968860086
13296909 8 18334010596805590972
14004511 7 18201162061867498506
14142880 1 18201725020421936945
14144814 61 18412545418638724762
14614273 12 18341334405567458367
15775835 57 18412266107776898753
16945 1 18041577896060851519
17802600 8 18340480170805752944
18186145 218 18131076991858631806
200 152 17917984010254170247
20279233 1 16443339893059540498
20510252 161 18344144799836858672
20645477 56 18341894104146467784
21296965 12 18337391522383986181
21524375 3 17972593291083652269
2306618 200 18342174462152184817
23402539 116 18200302342421948783
23419403 2 17057495292861211073
23559900 14 17988640745565100506
27216 239 18408606950312588833
2748010 2 18267035950501812631
4921388 177 11095881601051443212
5706482 22 18411698751445565971
5939293 188 15667577977697159997

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.99
2.06
1.25
11.02
0.25
0.3
1
1.16
-1.09
-0.65
-0.92
0.16
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.265

>  <PUBCHEM_SHAPE_VOLUME>
181.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 888-cis-Verbenol (164888)
 OpenBabel04122607053D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -0.1552   -2.5192    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.4726    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.5869   -0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1441    1.1858   -0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4276    0.6331   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.5715   -0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4422    0.5335    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.0224    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    1.2547    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.8086   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    1.3840    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -1.0839   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    2.2770   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    1.2244   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.4119   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.1158   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.8831    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.6511    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.4979    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    1.6289   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.6315    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    2.1288    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685   -1.3666    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.7859    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    1.9499    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.0932   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.9950    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
164888

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.14
23 0.15
27 0.4
4 0.12
6 0.42
7 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002841800000001

>  <PUBCHEM_MMFF94_ENERGY>
35.3132

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18273207616632164797
12423570 1 13753238606228916820
13024252 1 14852978799522295972
137420 1 16410467729029822494
14817 1 7915825327365492211
16945 1 18123185976661726638
19837323 101 15410633496127503232
20653085 51 15410078247345914176
21040471 1 18411423942194827700
2748010 2 18409455777531094335
29004967 10 17905329520234014307
369184 2 18056465369516484968
5084963 1 17488746649123082136
68250623 7 17632585941347809071

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.45
1.89
1.31
0.53
1.03
-0.05
-1.41
-0.48
0.27
-0.15
-0.41
-0.08
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.108

>  <PUBCHEM_SHAPE_VOLUME>
127.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 887-cis-13-Octadecenoic acid (5312441)
 OpenBabel04122607053D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -9.9147    1.1616   -0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538   -0.0935    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.8126    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -0.6050   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.1489   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.2302    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -0.2922    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -1.0278   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    0.3239   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -1.5989   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177    0.0961    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.4520   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5996    0.7435   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.9635    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    0.2597    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -1.2041    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    1.1521    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8677    0.5485    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.6465    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    3.4969   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -1.8857    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.3929    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.4694   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -1.0381   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -0.5839   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.9182   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -2.3037    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.7900    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    0.1544    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -1.3606    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.0420   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.5131   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497    1.4010   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177   -0.0975   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -2.6624    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -1.1009    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    0.5092    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932   -0.9809    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.4075   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.0130   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    0.2961   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258    1.8195   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -3.0188   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    0.5102    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    0.4864    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7455   -1.6579    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    0.9381   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    0.9056    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    2.9158    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    2.8671    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127    3.3198   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    3.2728   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    4.5596   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7507    1.0339    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 54  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312441

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
15
18
5
53
7
23
11
35
54
14
20
57
28
41
52
3
24
31
34
39
50
9
47
12
19
32
22
59
21
45
36
49
56
29
42
16
33
17
26
2
30
37
27
55
4
48
6
51
43
25
38
40
8
60
44
13
10
58

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.06
14 -0.29
15 0.14
16 -0.29
18 0.66
2 -0.57
43 0.15
46 0.15
54 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
4 15 16 17 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00510FB900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.2505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 9367351439698330948
11315181 36 17775566426173853555
11408170 132 14620528778345529738
11638347 137 17749105544273572914
125118 31 18341612586288785936
12838862 33 16732976536499924571
14142895 15 18342736364033255311
14216079 64 9079118860660451810
14251764 18 17131833149387079891
14251764 46 15575002745181296391
14428016 248 17847067671206246185
14617042 71 18410577322832410724
15152005 1 8716903460149002480
155225 6 18045504377619731036
15840311 113 18410013235086436230
16120349 18 18342452651463024540
1754908 1 17530970181032233105
20771845 140 14707198930026716488
20771845 171 17203618056305034142
20812841 46 18259702294455971272
21095086 128 7925624510775062897
21095123 145 16845289480619491279
21130991 4 10879730762770120164
21360442 33 10663831767678087924
21362267 2 18337658781109761501
21362267 313 18196087738654760483
21792934 111 17676204658817773989
22224240 67 18333731295541787315
23521765 1 18342738473685312087
28498 318 9511458922818921267
33532 11 8574711304026828128
33684 2 13686290254126959479
437795 160 17095811009862902099
444735 82 18408886239763102980
59520757 100 15070281751104354774
59521506 201 17057224848073701240
59682541 35 17894353280727884547
60111433 81 17914047866761862656
6438161 24 9151178641195598684
67123 10 18201998816466367167
8209 1 13829841397538992703

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
36.82
2.47
0.93
51.91
2.22
-0.09
22.44
-6.11
-9.69
0.29
-0.06
-0.03
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
733.874

>  <PUBCHEM_SHAPE_VOLUME>
252.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 886-cis-p-menth-2-en-1-ol (5319367)
 OpenBabel04122607053D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -3.1377   -0.2687    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.0098    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2068    1.2790    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    1.1676    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -0.0110   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3073   -0.0131   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -1.2553    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -1.2554   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.3416   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.2670   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -1.2417   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -0.0250    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    1.5042   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.1326    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.0524    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.1068    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -0.0542   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -2.2232    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -2.2020   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.5398   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -0.4719   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.2238   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.4360    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    1.2111   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.1475   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -1.3610    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.1543   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -2.1636   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -0.5641    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  1  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5319367

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
1
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
18 0.15
19 0.15
2 0.14
29 0.4
5 0.42
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00512AC700000003

>  <PUBCHEM_MMFF94_ENERGY>
19.3287

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335417937424201724
12932764 1 17386005048613415778
13024252 1 14562532890276382361
14325111 11 18410295804520275056
15310529 11 17240475918606780505
15775835 57 18260833725863752036
16945 1 18272365390820116984
17844478 74 17967542289236563761
18186145 218 18335423448020119420
18619055 16 18410004442739761212
20201158 50 18343018878798233222
20653085 51 17385444288982675764
21028194 46 18040438776107599638
21293036 1 18338225059476992853
23235685 24 18413108376860223409
23552423 10 18335421274882978394
2748010 2 17692807507645839016
3248919 1 18273492369006486866
369184 2 18411139142744462378
5084963 1 17748837292936124486
528886 8 18342739645356458371
57812782 119 17603864507318141846
63268167 104 18409728473795215872
7364860 26 18272654545979035610
8030462 33 18273215305024538268

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.86
1.49
0.91
1.41
0.01
0.21
0.01
0.46
0.57
-0.08
-0.59
-0.09
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.55

>  <PUBCHEM_SHAPE_VOLUME>
132.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 885- cis-linalool oxide(cis-Linalool oxide (furanoid)) (6428573)
 OpenBabel04122607053D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.3884    0.1537    0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    1.1704   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -0.6751    0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6090   -0.3153    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2070   -1.4177   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.6217   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    0.1825    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.5217    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    0.9077    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.6572   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.7409   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    2.0537   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.3923    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -0.8142   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -2.3606   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -2.4741    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.8417   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.2387    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.8932    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    0.4088    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    1.5287    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    0.2014    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    1.5898    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -1.0651   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.0415   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -1.4841    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.4228   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.7151   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    2.7642   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.4512    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428573

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 7 9 10 hydrophobe
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062179D00000001

>  <PUBCHEM_MMFF94_ENERGY>
31.8823

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336257947497348530
124424 183 17314213476312588882
12696612 119 18335147444562932732
12897270 3 18339646740854404591
12932764 1 17458355129998236211
14993402 34 18409728457026842390
15775835 57 18263085577159334460
16945 1 18261396615518975386
17841504 4 17531516607998488024
19837323 101 17838357507003729332
19973954 147 18335422309753754093
20082192 1 18337673005813468299
20653085 51 17977975658373609932
21028194 46 18341607139784607082
21040471 1 18060702801187949058
21524375 3 18046354299331911356
230 275 18131070415730932138
23235687 12 18408889499210055585
23552423 10 18271534082910407359
2748010 2 17762336916239472502
3248919 1 18413390921426352051
369184 2 17458062677227353355
5084963 1 18411128126237906667
8030462 33 17632295636224117015

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.14
1.7
1.2
1.34
0.25
-0.25
0.63
-0.41
-0.58
0.44
-0.11
0.13
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.334

>  <PUBCHEM_SHAPE_VOLUME>
142.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_884
 OpenBabel04122607053D

 66 65  0  0  0  0  0  0  0  0999 V2000
    0.7136   -0.3456   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    7.8367   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533    7.7977   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    8.1838   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    6.7254   -2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728    9.5677   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    5.3183   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569   10.6817   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    4.9284   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   10.7602   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    4.8995   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138   11.0714   -3.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    3.8875   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   12.4086   -3.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    2.4538   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3056   13.6051   -2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.9363    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8175   13.7976   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.8726    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558   14.0084   -4.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    0.9929   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712   15.2425   -4.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    8.5508   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    6.8783   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    8.7704   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    7.6324   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    8.1205   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    7.4351   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    6.9235   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    6.7894   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251    9.7370   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    9.6108   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    5.2374   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    4.6010   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   11.6344   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587   10.5380   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892    5.6163    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    3.9565    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711   11.5145   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056    9.8248   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    5.8924   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    4.6805    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5056   11.0667   -3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902   10.2731   -4.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    4.1519   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    3.9583   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478   12.5307   -4.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494   12.3973   -4.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    2.3792   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.8022   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   14.5083   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   13.5004   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.5623    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.9432    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9952   14.6577   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2539   12.9346   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.8837    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.4833    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6270   14.1149   -3.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597   13.1279   -4.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.3579   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    0.9836    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752   16.1368   -4.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6563   15.3910   -5.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   15.1512   -5.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.3511   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 66  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
85014

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
henicosan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-heneicosanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
henicosan-1-ol

>  <PUBCHEM_IUPAC_NAME>
henicosan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
henicosan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heneicosan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FIPPFBHCBUDBRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10

>  <PUBCHEM_EXACT_MASS>
312.339216023

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.339216023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 883-1-Guanidinosuccinimide (541546)
 OpenBabel04122607053D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.3555   -2.3078    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    2.3175   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -0.0139    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.0999    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -1.2557   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -0.6578   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.8516    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.1291   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    1.1778    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -0.0825    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.1092    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.9431   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.3598   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.1782    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.1084    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.0051    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.1431   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
541546

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.56
15 0.4
16 0.4
17 0.4
2 -0.57
3 -0.18
4 -0.85
5 -0.85
6 0.06
7 0.06
8 0.57
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
5 3 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0008436A00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.5321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18194682553476183136
18185500 45 18340205189518692551
193761 8 17834113039864617186
21040471 1 18266741462059005216
23552423 10 18261680281145193982
241688 4 18411420587772466288
2748010 2 18410855473160763380
29004967 10 18336552637618729224
5084963 1 18058455480908823307
66348 1 18267304231381070571

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.11
2.68
2.13
0.57
0.5
0
0
-0.01
0
-0.04
0
-0.04
0
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
373.986

>  <PUBCHEM_SHAPE_VOLUME>
102.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 882-1-Ethyl-4-(1-methylpropyl)benzene (528682)
 OpenBabel04122607053D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.3297   -0.3356   -0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8146   -0.3242   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.8474    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.6605    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.2415   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.3969    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -0.3034   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    2.2053   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.2309   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -0.3863    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -0.2932    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    1.1197    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -0.2674   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.7927    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.7837    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -2.5138   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -1.7106    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -1.7864    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.1838   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.4603    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    3.0039    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    2.3009   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.3702    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.1642   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -0.4413    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.7803   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -0.8933    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    1.6187    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    1.0857    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    1.7332   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528682

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
6
8
4
16
13
15
2
7
9
12
10
3
11
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 0.14
19 0.15
2 -0.14
20 0.15
24 0.15
25 0.15
5 -0.15
6 -0.15
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 4 hydrophobe
1 8 hydrophobe
6 2 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008112A00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.3984

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16009026202706867983
11031198 65 18336833095152557284
11132069 177 16877660180107225131
12032990 46 15792022134089463891
12162725 195 18272937085569858001
12932764 1 17603575318490763163
13538477 17 17274814792192695606
14289901 80 18339361984644272075
14993402 34 16845576434671217617
15310529 11 18273212027753468811
15775835 57 17845653775966472008
16945 1 15864067684965214595
18186145 218 18261391122445500007
19026448 4 18408608058809569043
19026448 5 18343298171915720231
20645464 45 17604139428216937432
20645476 183 17703788179848161374
21293036 1 15697999664956408185
23402539 116 18129654206975467877
2748010 2 15648766901524422091
369184 2 18410291427864295295
8030462 33 15338850745583922702

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
5.98
1.48
1.14
2.89
0.66
0.14
1.49
-0.65
-1.42
-0.08
0.22
-0.14
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.975

>  <PUBCHEM_SHAPE_VOLUME>
142.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 881-1-ethyl-3-methylbenzene (12100)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.8579    0.0445   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.3693   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -0.9168   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.5292    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.3930   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.8193    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -0.6652    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.7805    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.5568    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.4145   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -1.2561   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.9683   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    2.1514   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.1342    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -1.4770    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -0.9639    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    0.2162    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.8304    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -2.4975    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.7489   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -1.2284    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12100

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
12 0.15
13 0.15
14 0.15
18 0.15
2 0.14
3 -0.15
4 -0.14
5 -0.15
6 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
6 1 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002F4400000001

>  <PUBCHEM_MMFF94_ENERGY>
18.0444

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339346479653960898
161256 15 18411699893891152892
16945 1 18339354296341536572
20653091 64 18409736178776563065
20871998 184 17913481346903523822
20871998 22 18199477575399043590
21040471 1 17618779601608456444
23552423 10 18188773834150176486
241688 4 18265893558121169168
2748010 2 18268135492463547180
29004967 10 18334855056195544905

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.71
1.72
0.73
1.64
0.43
-0.02
-1.69
-0.56
-0.85
-0.07
0.25
-0.05
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
374.941

>  <PUBCHEM_SHAPE_VOLUME>
105.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 880-1-Ethyl-2,4-dimethylbenzene (13403)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.8546    0.3064   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.9507   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.4522   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    0.0803    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0638    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    1.4504   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    1.3373   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.1895   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.6174    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -0.0399    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    1.3294   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.3899   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -2.0416    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    2.4364   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    2.2360   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -3.0774    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -2.1415    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.3515   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.2436    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    0.7264    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    1.5089    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.8781    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.1982   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    0.8627    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13403

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
13 0.15
14 0.15
15 0.15
2 -0.14
3 0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 1 2 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000345B00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.7845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336830792791584625
12423570 1 18113900459331568364
13380535 21 18193004926719209940
14325111 11 18410854347816216565
14993402 34 18410007732463209453
15310529 11 16660638527619196708
161256 15 17909841933013002647
16945 1 18409443674492660644
193761 8 17905325478606628212
20871998 184 18200594833699779062
21040471 1 18410855477313377316
21501502 16 18193557998121016036
23235685 24 18341608196457442064
23402655 69 18050545384671031845
23552423 10 17971186169586851334
2748010 2 18194115450532096844
29004967 10 18114467760071094657
5084963 1 18272077310363196053
528886 8 18411693270824482305
68250623 7 18119255209881579350

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.11
1.76
0.74
0.51
0.68
-0.05
-0.67
-0.87
-0.38
0.1
-0.25
-0.06
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
418.414

>  <PUBCHEM_SHAPE_VOLUME>
116.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 879-1-Ethyl-1-propenylbenzene (5370623)
 OpenBabel04122607053D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.1435    0.1637    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -0.8636    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.1029    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.1448   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -2.1054    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    0.7907    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.6399   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.7338    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.6969   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    1.3800   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.0100   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -1.1546    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -0.4355    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.8507   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.6132   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -2.8147    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -1.8574   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.3726    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.1777   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    1.2684    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.2756   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.6068   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.4092   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.3443   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.0543   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370623

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
3
2
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.17
10 0.14
11 -0.15
14 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
25 0.15
3 0.03
4 -0.29
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 5 hydrophobe
6 3 6 7 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051F2FF00000001

>  <PUBCHEM_MMFF94_ENERGY>
26.4091

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18408597046339225543
124424 183 18342452587428716842
12500047 106 18334008359285833022
12716758 59 18335141942773032747
12932741 1 18272374169727988788
12932764 1 18335431174560932866
13538477 17 16732991933361256985
15219456 202 18272651276670289864
15775835 57 16588313756329309604
15852999 172 18340478963714156159
16945 1 18271536277680542792
17844478 74 18271535315317789706
18186145 218 18197494026668981429
18380122 1 18055352693423335882
18534176 82 18410294709340511933
20201158 50 18131070385676710678
20279233 1 18272088292557557642
20715346 28 18202280350934076128
21930827 45 18335417946156554585
23402539 116 18264752308096260237
23402655 69 17488451988966551125
23557571 272 18336274543082324628
23559900 14 18339362951724219238
25 1 17984705515454245557
2748010 2 18060138786230019700
276578 36 17750798731786632673
29004967 10 17846509123045572746
3248919 1 17989490705869216240
5084963 1 18270688691533181274
6333449 129 18409446986239363485
77492 1 16515404079434281265
8030462 33 17167860910796679402
81228 2 18188493592145571579
88987 49 18186518817100037988

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.84
1.57
1.12
0.04
0.5
-0.02
-0.59
0.4
-1.48
-0.01
0.25
0.02
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
458.895

>  <PUBCHEM_SHAPE_VOLUME>
129.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_878
 OpenBabel04122607053D

 60 59  0  0  0  0  0  0  0  0999 V2000
    1.3702    0.1965    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.4304   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -1.1918    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.5635   -2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.3178    2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.9558   -2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.4358    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.9696   -2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -0.6417    2.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.5847   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -2.0669    3.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -2.5630   -4.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -2.6033    4.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -4.0106   -4.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -1.7494    5.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -4.1917   -4.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -1.5480    5.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -3.7599   -5.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -2.8363    6.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -3.1417    7.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.9626    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    0.3864    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    0.5158   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.4232   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -1.5012    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -1.9092    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.1090   -3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -0.6769   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -2.3693    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.0853    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -2.5094   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.5397   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.6154    4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.6188    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -2.9685   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.3077   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.0600    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.3592    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -1.5106   -3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.5823   -3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -2.0979    3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -2.7512    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -2.1908   -5.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -2.5588   -5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -3.6244    4.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -2.7002    4.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -4.6282   -5.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -4.4105   -3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -2.2145    6.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.7648    5.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -5.2483   -4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -3.6375   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -0.8628    6.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.0493    4.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -4.2740   -6.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072   -4.0021   -5.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -2.6815   -5.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -3.5553    5.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -4.0891    7.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -2.4552    7.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  2  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
18936

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAAAAAgAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icos-1-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-eicosene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icos-1-ene

>  <PUBCHEM_IUPAC_NAME>
icos-1-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icos-1-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
eicos-1-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VAMFXQBUQXONLZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
11.1

>  <PUBCHEM_EXACT_MASS>
280.313001276

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCC=C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.313001276

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC_ID_877
 OpenBabel04122607053D

 63 62  0  0  0  0  0  0  0  0999 V2000
    0.6921   -0.0668   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    6.3193    4.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708    6.3685    4.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    6.2376    3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    7.6025    4.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    4.9710    2.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    8.9088    4.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    3.6942    3.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    9.0401    6.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    3.5891    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    9.0522    6.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    3.5520    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052   10.2143    5.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.3565    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644   11.5869    6.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.0063    1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3603   11.8473    7.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.8045    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8683   11.7742    7.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.9135    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   12.7942    7.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    7.1945    5.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    5.4703    5.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    6.3394    5.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001    5.4682    4.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    7.1152    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    6.2904    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3178    7.5467    4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333    7.6025    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    4.9485    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    5.0014    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    9.7541    4.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    8.9872    4.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    3.6413    4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    2.8248    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    9.9483    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    8.2246    6.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    4.4268    3.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    2.6987    3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    9.0857    7.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    8.1090    5.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    4.4756    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    3.5460    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942   10.1159    5.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   10.1458    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    2.3832    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    2.4488    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3839   12.3630    5.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777   11.6983    6.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.8906    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    0.2051    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907   12.8366    7.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8518   11.1332    8.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.5240    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -0.1901    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0482   11.9586    8.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   10.7695    7.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    1.9039    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    0.7418    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880   13.8085    7.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7073   12.7460    7.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5658   12.6019    5.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.1414   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 63  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12404

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
167

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icosan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-eicosanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosan-1-ol

>  <PUBCHEM_IUPAC_NAME>
icosan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
eicosan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BTFJIXJJCSYFAL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
9.5

>  <PUBCHEM_EXACT_MASS>
298.323565959

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H42O

>  <PUBCHEM_MOLECULAR_WEIGHT>
298.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.323565959

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC_ID_876
 OpenBabel04122607053D

 99 98  0  0  0  0  0  0  0  0999 V2000
    0.6810   -0.0706    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877   -7.5179   -8.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6902   -8.4645   -9.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -6.0972   -8.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986   -8.0026  -11.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -6.0762   -8.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296   -7.9925  -11.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -6.5405   -7.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2736   -9.3977  -10.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024   -5.6121   -6.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779  -10.3793  -11.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.1810   -6.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2514   -9.9483  -13.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -4.1268   -6.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7814   -9.9235  -13.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -4.5926   -5.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3615  -11.3140  -13.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -3.7000   -4.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750  -12.3249  -14.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -2.2479   -4.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3216  -11.9322  -15.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -2.1246   -4.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8472  -11.8795  -15.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -2.6024   -3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4919  -13.2317  -15.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -1.7888   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0450  -14.3309  -16.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -0.3095   -2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4428  -14.0453  -17.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.0749   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513  -13.8900  -17.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.6524   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7209  -15.1414  -17.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -7.5086   -8.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -7.8937   -7.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -9.4872   -9.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983   -8.5314   -9.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0496   -5.6953   -9.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973   -5.4165   -8.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830   -8.6452  -11.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8221   -7.0095  -11.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -6.7041   -9.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940   -5.0739   -9.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   -7.5984  -12.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1431   -7.2915  -10.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076   -7.5694   -7.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196   -6.5917   -7.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3657   -9.3649  -10.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846   -9.7599   -9.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -5.6183   -6.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719   -5.9945   -5.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152  -11.3889  -11.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870  -10.4646  -11.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   -3.7739   -7.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -3.5174   -5.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228  -10.6132  -14.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615   -8.9622  -13.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -4.7386   -7.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -3.1133   -6.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1002   -9.5381  -14.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2023   -9.2083  -12.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -5.6330   -5.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -4.6140   -5.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4532  -11.2553  -13.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0953  -11.6684  -12.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -3.7344   -4.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -4.1002   -3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2335  -13.3234  -13.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7853  -12.4227  -14.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -1.8347   -5.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -1.6233   -3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8951  -12.6310  -16.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9067  -10.9591  -15.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.6962   -5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -1.0880   -4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1184  -11.5386  -16.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2643  -11.1202  -15.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -3.6623   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.5599   -3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5818  -13.1226  -15.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2632  -13.5445  -14.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -1.8690   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -2.2329   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4588  -15.2889  -16.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9580  -14.4676  -16.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    0.1511   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.2199   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717  -14.8581  -18.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9409  -13.1389  -18.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.4989   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    1.0033   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1471  -13.6735  -19.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3311  -13.0274  -17.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.7410   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.4355   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3473  -16.0134  -18.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7802  -15.0188  -17.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6240  -15.3407  -16.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.3506    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 99  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  5  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  6  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  8  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 12  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 13  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 14  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 15  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 16  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 17  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 18  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 19  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 20  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 21  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 22  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 23  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 24  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 25  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 26  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 27  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 28  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 29  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 30  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 31  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 30 32  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 33  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 32 94  1  0  0  0  0
 32 95  1  0  0  0  0
 33 96  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
96117

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
314

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dotriacontan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-dotriacontanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dotriacontan-1-ol

>  <PUBCHEM_IUPAC_NAME>
dotriacontan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dotriacontan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dotriacontan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QOEHNLSDMADWEF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
16

>  <PUBCHEM_EXACT_MASS>
466.511366725

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H66O

>  <PUBCHEM_MOLECULAR_WEIGHT>
466.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.511366725

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 875-1-Dodecanol (8193)
 OpenBabel04122607053D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -7.5285    0.3835   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    0.4287    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.3869    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.4382    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.4227    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.3775    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.4451    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.4891    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.3694   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.3748   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -0.4932   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.4636   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    0.3596   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.0638   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    1.1013    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -1.0198   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.0699    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.0648    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.1190   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    1.0229    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.1283   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.0490    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.0141   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.0823   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -1.1160    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -1.1091    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -1.1690   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    1.0524   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.9951    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290    1.0776    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    0.9942   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -1.0776   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -1.2052    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.1331   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -1.0655    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    0.9291    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5316   -0.2750   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    1.0657   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.1916   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8193

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
232
32
905
453
251
500
53
903
529
870
318
207
2
155
137
662
15
237
209
61
466
835
338
3
203
136
175
30
26
915
256
738
741
511
906
471
197
783
710
326
208
28
65
815
14
35
192
893
849
98
554
909
588
226
266
646
803
22
216
839
45
669
593
544
146
96
691
79
795
768
135
181
234
48
608
411
132
468
730
498
72
288
244
168
277
224
445
756
80
291
204
736
376
882
681
536
470
103
639
782
113
105
895
731
195
91
868
521
576
202
6
507
875
13
603
568
798
95
120
25
528
907
382
422
75
139
272
397
88
435
801
664
694
615
378
520
638
324

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.28
39 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000200100000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.2519

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18060705013644395315
12091667 2 18334576846169296195
13533116 47 16805591543914140864
14123256 10 18410292505885047946
14251764 18 18343303651972054776
14251764 46 18410575084663085411
17834076 25 18410293609686374758
18006028 8 17632577149597434641
20281389 69 18113334211112522924
20621476 8 18260266317554922942
22224240 67 15285358444462908016
23402539 116 18060414733478325565
23521765 1 18341895194651208642
33684 2 18334574638028650370
42788 4 18410573989446444424
8209 1 18410855464428416852

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
22.52
0.79
0.61
0.01
0.02
0
-0.73
0.52
0.04
0
0.06
0
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.372

>  <PUBCHEM_SHAPE_VOLUME>
171.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_874
 OpenBabel04122607053D

 61 60  0  0  0  0  0  0  0  0999 V2000
   -0.6194   -0.6130   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.6215   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.2192   -0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    3.9406    4.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    2.5412    3.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    5.0780    3.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    2.3703    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    5.0027    3.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    2.6327    1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    4.9939    4.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.4301    2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692    6.1851    5.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.2582    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    7.5518    4.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    7.7303    4.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.3105   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.0558    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    0.6306   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.5021    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.8612   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.4044    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    1.9556    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    0.8226    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    0.6154   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    3.9547    5.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    4.1348    4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.2945    3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.8068    4.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    6.0334    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    5.1026    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    3.0480    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    1.3613    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    5.8483    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322    4.1060    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    3.4682    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    2.9741    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    4.9504    4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    4.0687    5.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.0453    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    1.7716    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    6.0602    6.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    6.1724    5.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.1074    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.6513    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    8.3307    5.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    7.7129    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    7.5877    5.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    8.7384    4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716    7.0207    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.2936   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.3820   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    1.1067   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.8022    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -0.1560   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.9511    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.4573    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    2.7499   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.2831    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    2.9141    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057    0.8965    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.4960   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 61  1  0  0  0  0
  2 24  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  2  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
110344

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADADBmAQyCIMAAgCIAiDSCAACAAAkAAAIiAEICMgIJjKAlRCEcQAkwAEImYeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzoic acid;N,N-dimethyldodecan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid;N,N-dimethyl-1-dodecanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzoic acid;<I>N</I>,<I>N</I>-dimethyldodecan-1-amine

>  <PUBCHEM_IUPAC_NAME>
benzoic acid;N,N-dimethyldodecan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzoic acid;N,N-dimethyldodecan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid;lauryl(dimethyl)amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H31N.C7H6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;8-7(9)6-4-2-1-3-5-6/h4-14H2,1-3H3;1-5H,(H,8,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
CKCXTNZTRRWVSM-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
335.282429423

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H37NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
335.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCN(C)C.C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCN(C)C.C1=CC=C(C=C1)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.282429423

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$
NMPC_ID_873
 OpenBabel04122607053D

 66 65  0  0  0  0  0  0  0  0999 V2000
    1.4331   -0.0206   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.4446    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.9772    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -2.1134    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    2.4342    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -1.6230    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    2.9747   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -1.6160    2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.8807   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -3.0122    2.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    3.6440    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -3.7271    4.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    5.1222    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -2.9602    5.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    5.9290   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.8159    5.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    6.0332   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -4.1457    5.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    6.6927    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -5.0549    6.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    8.0923    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    9.1838    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    0.3244   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -0.0527   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -1.4707   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -2.0632   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    0.8804    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.7530    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.1890    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -2.0145    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    3.0482    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    2.5437    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -2.2332    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.6208    2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    4.0166   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.4476   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.9813    3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -1.1318    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    3.2519   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.8305   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -2.9294    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -3.6312    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    3.5549    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    3.1589    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -4.7222    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -3.9155    4.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    5.5736    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    5.2043    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -3.4676    6.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.9647    5.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    6.9324   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    5.4927   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -2.2491    6.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -2.2071    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    6.5980   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    5.0340   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -3.9327    5.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -4.6686    4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    6.6916    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    6.0984    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -4.5567    7.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -5.9704    6.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -5.3483    6.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    8.2139    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   10.1728    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    9.1220    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  2  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
74138

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
194

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAAAAAgAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
docos-1-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-docosene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
docos-1-ene

>  <PUBCHEM_IUPAC_NAME>
docos-1-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docos-1-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
docos-1-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SPURMHFLEKVAAS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
12.2

>  <PUBCHEM_EXACT_MASS>
308.344301404

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H44

>  <PUBCHEM_MOLECULAR_WEIGHT>
308.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCC=C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.344301404

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 872-1-cyclohexane-1-propanal (10920583)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9631    0.2787    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -1.2543    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -1.2039    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.1964   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    0.1963    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.2052   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    1.2776    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.3124    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -0.3622   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.2534   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -2.2517    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -1.0915    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -1.6925   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -1.7909    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -0.2497   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.3987   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    1.5445    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.9009   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    2.2724    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -0.1387    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    1.3653    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -1.4320   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    0.0933   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -0.7050   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10920583

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
2
7
3
9
6
8
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
19 0.15
24 0.06
3 0.14
5 -0.28
6 0.14
7 -0.29
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00A6A28700000001

>  <PUBCHEM_MMFF94_ENERGY>
0.5957

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17632859719753518364
12716758 59 18410295770065597723
12897270 3 18410576184180020526
12932764 1 17313099748438171116
13024252 1 12685093692073436325
14325111 11 18410856521238285028
15775835 57 17895193251318098413
20201158 50 18202566172243720966
20279233 1 18131915953305598174
20653085 51 16081371890345211775
20871998 184 18271813461958941007
21293036 1 18408317787676331349
23402539 116 18410844452190403021
23552423 10 18115027536106753765
23559900 14 18341891849747430354
3248919 1 17313395521440092450
369184 2 14189577407910452855
528716 315 18334867124911182959
6333449 129 18413107255747158513

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.96
1.28
0.77
4.84
0
0.04
0.04
0.52
-1
-0.08
0.11
0.03
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.9

>  <PUBCHEM_SHAPE_VOLUME>
119.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_871
 OpenBabel04122607053D

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.9742    0.5806   -0.4861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -5.4138    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334   -5.8219    2.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -5.3596    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -7.2189    3.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -4.3224    2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -8.3235    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -2.8893    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -8.4277    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -2.4260    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266   -8.7440    3.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -2.4200    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1838  -10.0912    4.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -1.4485    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917  -11.2900    3.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    0.0183    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -11.4228    3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    0.5717   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8743  -11.5810    4.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -6.1053    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -4.4441    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5269   -5.7664    2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274   -5.0961    3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -6.3420    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -5.1544    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -7.4096    4.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795   -7.2598    3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -4.5525    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -4.4053    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -9.2772    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730   -8.1623    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -2.7894    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -2.2145    2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628   -9.1899    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4161   -7.4956    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.0693    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -1.4320    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168   -8.7159    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952   -7.9545    4.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -3.4271    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.1831   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974  -10.1972    5.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967  -10.1077    4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -1.7345    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -1.5565    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2223  -12.2051    3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0887  -11.2455    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.1375    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.6284    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845  -12.2964    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4832  -10.5556    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -0.0035   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.6045   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120  -12.4479    5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9375  -11.7270    4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7830  -10.6961    5.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
18815

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAACAOAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAIBAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chlorooctadecane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-chlorooctadecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-chlorooctadecane

>  <PUBCHEM_IUPAC_NAME>
1-chlorooctadecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-chloranyloctadecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chlorooctadecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VUQPJRPDRDVQMN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.1

>  <PUBCHEM_EXACT_MASS>
288.2583789

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H37Cl

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCl

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.2583789

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 870-1-Butynylbenzene (69328)
 OpenBabel04122607053D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.4562    0.0764    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    1.2150   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -1.1811    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.4242    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    1.0962   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.2998    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.1611   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.6675   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    0.1983    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.2994    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    2.2022   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -2.0780    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.4043   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    0.3670    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.9827   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -2.2787    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -0.2537   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.5603   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -0.6201   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.6617   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69328

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.07
10 -0.2
11 0.15
12 0.15
15 0.15
16 0.15
17 0.15
2 -0.15
3 -0.15
4 0.2
5 -0.15
6 -0.15
7 -0.15
9 -0.07

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
6 1 2 3 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00010ED000000001

>  <PUBCHEM_MMFF94_ENERGY>
12.5128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10809343338760677160
12032990 46 18338802311497631227
12932764 1 17458332044670339352
13024252 1 15936126370272807025
14144814 61 18260542312448691616
14325111 11 18410854360959483896
14577589 140 18131069354832000711
14993402 34 17675922109903826103
190213 19 17530684316451115752
1986462 14 18409732846119292110
20201158 50 18131072619212821814
20279233 1 18060137644064228470
20645464 45 18059582377511803191
20645477 70 17560803191563929662
20871998 184 18271247247877892935
22485316 2 18272367581807494726
23402539 116 18130780162495248437
23552423 10 17970062447017554473
23559900 14 18342452626457943064
6333449 129 18412823586247874965
93112 12 18409731772641231620

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.97
1.27
0.67
6.9
0.09
0.01
0.65
0.66
-0.79
0.02
0.14
0.01
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.356

>  <PUBCHEM_SHAPE_VOLUME>
113.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 869-1-Butanamine, 3- (118823)
 OpenBabel04122607053D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.1282   -0.5467   -0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.2434   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.0802   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    0.2174    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -0.2996    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.9398   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    1.5006    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -0.9128    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    1.5281   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -0.0371   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.6732    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.4426   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.9717   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.7370   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.3208    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -1.1572    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.5845    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -1.8641    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -1.1035   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.3203   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    1.8387    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    1.3262    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.1075    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.6869    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -1.8324   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    2.3490    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    1.8103    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    1.4591   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -0.1264   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409   -0.9639    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    0.7804    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -0.5962    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118823

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
19
3
9
16
6
17
7
14
13
2
4
8
15
5
18
11
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.7
11 0.33
32 0.06
5 0.25
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
3 4 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001D02700000001

>  <PUBCHEM_MMFF94_ENERGY>
12.8438

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775289365109862918
114248 4 15913324702193637263
13081056 2 18412827988341634877
14123238 8 17846779619980347239
14252887 29 15068334614964523792
177051 138 8286207145137210744
17802600 8 18409164411508834741
17834076 25 15841551877388127746
18186145 218 18060432312916747734
190213 19 17313106358123632355
20279233 1 17918001580628060270
20281407 28 11241974784474787717
20645477 56 18412550907490845591
20645477 70 17274834510603953350
20724930 37 18201999915487280510
212847 35 18335141990450358492
21293036 1 16845574218700110423
21652331 79 18410291432286187945
23048698 100 16370732542849015500
23402539 116 18410287021971616015
265663 24 18411979156875400975
351380 180 18411978057295077945
42 15 18040435473372642682
53428517 58 16558751225768575143
548570 60 18201718465927056312
58051976 100 18343584061771035238

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
10.05
1.28
0.79
1.2
0.44
0.04
1.11
-0.57
-0.21
-0.11
-0.3
0.01
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.707

>  <PUBCHEM_SHAPE_VOLUME>
142.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 868-1-Acetyl-2,5-dihydropyrrole-2-carboxylic acid (549281)
 OpenBabel04122607053D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -2.4104    1.4712   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    1.8052   -0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.9011    1.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -0.3055   -0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -0.1042   -0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8277   -1.6690    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.4682   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.3308    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    0.6648   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.7919    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018    0.2434    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    0.3043   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -1.6413    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -2.1359   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.7271   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -3.3753    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5219   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -0.1376    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    1.1072    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    2.0640    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
549281

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
1
8
5
4
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
11 0.06
15 0.15
16 0.15
2 -0.57
20 0.5
3 -0.57
4 -0.66
5 0.5
6 0.44
7 -0.29
8 -0.29
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 3 10 anion
5 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000861A100000002

>  <PUBCHEM_MMFF94_ENERGY>
18.6264

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17190380223209322435
10702982 57 18410849949716880046
13024252 1 13552012460692475846
137420 1 9819108258964722279
16945 1 16893421958042405198
19837323 101 16629983056683417145
21040471 1 18411139121417299540
23552423 10 17755011231478801070
2748010 2 18338238133120435270
369184 2 16128105558463533478
5084963 1 18342460373792954844
528862 383 18190737527283475987

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.01
2.18
0.89
1.77
0.7
-0.19
-1.12
-0.01
-0.73
0.01
-0.21
-0.17
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.35

>  <PUBCHEM_SHAPE_VOLUME>
119

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_866
 OpenBabel04122607053D

 80 83  0  0  1  0  0  0  0  0999 V2000
    1.7861   -0.1944    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -5.6177    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -4.5082   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.4628    5.8793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4083   -0.3190    5.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1399   -1.9936    4.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4928   -1.1163    3.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0468    0.2466    5.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.4825    6.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.9838    5.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -2.4973    4.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -0.2642    2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -3.3440    5.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -2.3407    2.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6977   -1.5597    3.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2064   -3.0536    3.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.8023    7.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -1.0812    1.8113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0598   -3.3587    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -4.5531    3.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.8661    2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -4.6597    1.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3527   -1.8498    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -5.3875    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -2.5095    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -1.7560    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -2.2777   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -1.1737   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -5.1541   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327   -0.4792   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.7932   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -5.5142   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.4723    5.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -3.0534    5.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -1.4942    3.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.7759    4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.9871    5.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -3.1250    7.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -1.9792    6.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578   -0.9665    5.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -1.2319    6.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.1348    3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    0.6125    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703   -3.9520    4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -4.0173    5.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -0.7169    3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -1.4789    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.6672    7.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.2248    7.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.4299    7.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -3.6167    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.8902    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -5.0825    4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -4.6417    4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6475   -4.4349    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.0140    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -2.6239    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.4959    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -5.5774    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -6.3830    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867   -2.6285    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -2.0605    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494   -3.4752    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.4181    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.1108    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -2.6057    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -2.9720   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.8706    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.4104   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -1.2002   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    0.2326   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.0964   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174   -2.2398   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -1.0351   -3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.5788   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269   -4.6054   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -6.2022    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -5.9989   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 66  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  6  4  1  1  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
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 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 46  1  1  0  0  0
 16 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 47  1  6  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  1  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 29 32  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
541365

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
739

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAgDQCAAAAAAgAAAACAAAAAgAEAIAAAACQAAEwAAIAAPAwPAPgAAAAAAAAAAAAAYAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-6-hydroxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [6-hydroxy-5,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[6-hydroxy-5,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[6-hydroxy-5,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5,13-dimethyl-17-(6-methylheptan-2-yl)-6-oxidanyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [17-(1,5-dimethylhexyl)-6-hydroxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)24-12-13-26-23-16-27(31)29(6)17-21(32-20(4)30)10-11-25(29)22(23)14-15-28(24,26)5/h18-19,21,23-24,26-27,31H,7-17H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YLHYURQDGHHBCO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.4

>  <PUBCHEM_EXACT_MASS>
444.36034539

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
444.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C4CCC(CC4(C(CC23)O)C)OC(=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C4CCC(CC4(C(CC23)O)C)OC(=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.36034539

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
18  1  3
14  23  3
15  25  3
22  2  3
4  17  3
5  8  3
6  10  3
7  12  3

$$$$
NMPC_ID_865
 OpenBabel04122607053D

 70 73  0  0  1  0  0  0  0  0999 V2000
    3.5792   -8.3161    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -9.7039   -0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9372  -12.2886   -1.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4284  -12.8465   -2.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7670  -10.9005    0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1747   -7.2471   -1.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6805   -8.9450   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959  -12.7313   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299  -12.1346   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -7.6834   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -8.0496   -2.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9079  -10.8454    1.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4662  -11.7253   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -8.8110   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -9.3187   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -7.7499   -2.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7463   -9.6199    2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866  -12.0979    2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -9.0195   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -7.9283   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -9.7019    3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -8.8410   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013  -10.9544    3.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422  -10.8993    4.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -9.6738    5.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210  -12.1518    5.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243  -12.3393   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948  -13.8867   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350  -10.9582    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -6.2834   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -9.5729   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -8.6585    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942  -12.4367    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200  -13.7902   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716  -11.8551   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638  -12.8473   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -6.9102   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -7.8660   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397  -10.7877    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515  -11.5689   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274  -11.9984   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -9.4155   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -8.2493   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -8.1398    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -6.7420   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -8.4211   -3.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019  -10.4841   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -6.8982   -3.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -8.5637   -4.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -8.1666   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -9.5811    2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613   -8.7382    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003  -12.9607    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898  -12.0592    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548  -12.1556    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -7.8027   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -8.8391    3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -9.7406    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -9.4332   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695  -11.0121    4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150  -11.8171    3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741  -10.8416    4.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -9.7315    6.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -9.6350    6.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -8.7921    5.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347  -13.0146    5.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241  -12.1131    6.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891  -12.2096    6.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  6  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  6  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  2  1  6  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  0  0  0  0
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 12 41  1  6  0  0  0
 13 17  1  0  0  0  0
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 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
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 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 23  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
536413

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
670

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O/c1-18(2)8-6-9-19(3)21-13-14-22-20-11-12-24-25(28)10-7-16-26(24,4)23(20)15-17-27(21,22)5/h7,10,12,18-23H,6,8-9,11,13-17H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IQTIUONKROTYPE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
382.323565959

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H42O

>  <PUBCHEM_MOLECULAR_WEIGHT>
382.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC=CC4=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC=CC4=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.323565959

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  18  3
12  20  3
2  14  3
3  8  3
4  13  3
5  9  3
6  10  3

$$$$
NMPC_ID_864
 OpenBabel04122607053D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.1592    0.2111   -0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.6392   -1.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    2.2733    3.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.8303    3.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    2.3478    3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    0.0504    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    1.6888    5.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    0.6587    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    2.3498    6.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.7118    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829    3.8142    6.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -0.6794    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3078    3.9982    6.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.5149    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0107    3.2562    7.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.8650   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5158    3.7411    9.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.8129   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2560    4.4533    9.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7043    5.0498   11.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    0.1158   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.8035    4.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    2.8185    3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.2948    4.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    0.8394    3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    3.3962    3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608    1.8763    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -0.0049    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.9909    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    1.7106    5.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672    0.6240    5.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.6710    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    0.0868    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    1.7725    7.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    2.2940    6.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.3005    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    1.2689    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358    4.2487    7.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    4.4001    5.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -1.2370    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.5752    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    5.0707    6.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7364    3.6723    5.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -1.7269    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -2.4869    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    3.4102    7.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8543    2.1747    7.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    0.1333   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.4687   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    3.5311    9.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2999    4.6629    9.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9613    6.1120   11.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1244    4.5534   12.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119    4.9721   11.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.6760    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -0.9243   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.5519   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5364513

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-octadec-16-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-16-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-16-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-16-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-16-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-16-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-4H,5-18H2,1-2H3/b4-3+

>  <PUBCHEM_IUPAC_INCHIKEY>
NJOFCKBMWIDUGP-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3_AA>
7.7

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/CCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 863-16-Hexadecanoyl hydrazide (225536)
 OpenBabel04122607053D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.9059    1.3856    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0346   -0.6440   -0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2789   -0.0495   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.4711    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.4209    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.3710    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.3627    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    0.4658    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -0.4786    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -0.3820    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.3092    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    0.4517   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -0.5830   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7489   -0.3874   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    0.2038   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.4953   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6261   -0.6590   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691   -0.3272   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069    0.1574   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    1.0930    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    1.1486   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.0600   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.0899    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.0404    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -1.0106   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    1.0206    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    1.0207   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    1.1187    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.1211   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.1091    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.1627   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -1.0710   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -1.0003    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    0.9591   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.9669    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4557    1.0322   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    1.1759    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -1.2404    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -1.2329   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -1.1162   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726   -0.9549    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642    0.8563   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982    0.8703    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860    1.0431   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9890    1.2401    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339   -1.3185    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298   -1.2913   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -0.8608    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1461    0.3232   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3208   -1.0630   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9859   -1.6575   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7923   -0.3772   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7626   -0.4359    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
225536

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
21
25
92
40
70
42
17
66
74
97
50
28
34
73
24
29
86
72
81
48
77
56
10
85
5
12
76
35
22
31
44
45
63
8
88
98
89
26
41
99
61
15
62
51
37
13
55
3
79
18
30
87
16
93
96
94
57
4
39
46
23
69
43
2
54
80
84
6
47
9
11
7
82
52
27
83
67
36
19
58
68
32
71
75
90
64
60
20
65
49
95
78
38
14
33
53
59

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
17 0.06
19 0.57
2 -0.42
3 -0.73
51 0.37
52 0.36
53 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 2 donor
1 3 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0003710000000001

>  <PUBCHEM_MMFF94_ENERGY>
3.5826

>  <PUBCHEM_FEATURE_SELFOVERLAP>
21.809

>  <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410575084673641430
14251764 46 18411418414946282094
14251920 1 18410856555344880754
15061470 23 18187080655084684916
15510794 2 18412549812385533078
21362267 2 18041830831297457876
21362267 313 18189892025007435200
232437 2 18412544318615569430
23521765 1 18341894095129024866
23581129 1 18409449189051216582
33684 2 18412262839770912530
67123 10 18410575093253013510
8209 1 18410855464423129090

>  <PUBCHEM_SHAPE_MULTIPOLES>
375.18
43.79
0.85
0.61
15.09
0.07
0
0.11
-1.63
-0.48
0
0.13
0
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.395

>  <PUBCHEM_SHAPE_VOLUME>
239.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_862
 OpenBabel04122607053D

 85 84  0  0  0  0  0  0  0  0999 V2000
    1.1987    0.1147   -0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.3216    2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -1.2494   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -2.1620   -3.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    5.4633    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.0532   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    5.4509    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -3.5521   -3.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    5.2120    3.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -1.2329   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    4.1435    2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -3.6840   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    6.1857    4.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -1.3183   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.9319    2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -3.4580   -4.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    7.6553    4.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -0.0034   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.9157    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -4.4827   -5.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    8.0332    4.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    1.1111   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    2.2175    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -5.9280   -5.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    7.8436    6.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    0.7070    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.7858    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4101   -6.1418   -4.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    8.6665    7.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    0.0937    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.2439    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -1.9531   -4.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.1465   -3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    6.4255    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    4.7243    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -1.0101   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.0823   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    6.2755    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    5.6600    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -4.3094   -3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -3.7808   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    5.2697    4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    4.1862    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -2.1359   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.4058   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    4.0065    3.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    4.1967    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -4.6691   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -2.9724   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    5.9430    5.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    6.0322    4.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.1310   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.6034   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    2.9210    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    2.0317    2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0907   -3.4684   -4.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872   -2.4523   -4.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    8.2887    5.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    7.8965    3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    0.3352   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.1730   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    3.9273    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    2.4446    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043   -4.2336   -6.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -4.4029   -5.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    9.0807    4.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    7.4483    4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    1.4587   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.9758   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    2.8237    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.2208   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -6.5910   -5.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632   -6.2257   -4.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    8.1371    6.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    6.7856    6.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.0012    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    1.5986    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    0.6989    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.4914    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -5.8535   -5.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6133   -7.1941   -4.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7743   -5.5568   -3.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    9.7278    6.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    8.5523    8.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    8.3478    7.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 30  2  0  0  0  0
  3 31  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 13  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 14  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 15  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 16  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 17  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 18  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 19  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 20  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 21  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 22  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 23  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 24  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 25  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 26  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 27  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 28  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 29  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 30  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 31  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
69377

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
356

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetradecanoyl tetradecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
tetradecanoic acid 1-oxotetradecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tetradecanoyl tetradecanoate

>  <PUBCHEM_IUPAC_NAME>
tetradecanoyl tetradecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetradecanoyl tetradecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid tetradecanoyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)31-28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RCRYHUPTBJZEQS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
12.4

>  <PUBCHEM_EXACT_MASS>
438.40729558

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H54O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
438.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.40729558

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC_ID_861
 OpenBabel04122607053D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.1340   -0.6769    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.6742    2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    2.5258   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.6831   -4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.9849   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    1.6632   -4.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    0.5742   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    3.0606   -4.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    0.5037   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    3.7197   -5.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    1.3575   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537    2.9513   -7.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.8526    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727    2.7519   -7.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.5880    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0661    4.0783   -7.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.6796    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7173    4.5263   -8.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2210    5.9272   -8.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6285    6.5624   -9.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.3750    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    3.5666   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    2.5792   -3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    2.0650   -5.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.6541   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.9774   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    2.6777   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    1.0013   -5.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805    1.2102   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.1327   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    0.2280   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372    2.9944   -4.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    3.7127   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    0.8244   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -0.5418   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    4.7476   -5.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    3.8245   -5.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    2.3979   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    1.4091   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    3.4909   -7.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636    1.9713   -7.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    0.9306    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    1.5210    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5950    2.1577   -8.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7509    2.1773   -6.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.3089    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.9067    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9675    4.7342   -6.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297    3.8698   -9.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3122    5.9172   -8.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491    6.5329   -7.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9238    6.0087  -10.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9708    7.5934   -9.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5315    6.5685   -9.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    0.0317   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.3880    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -1.2877    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5364490

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-octadec-15-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-15-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-15-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-15-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-15-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-15-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5H,3,6-18H2,1-2H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
NQEFHAHNEYBAAD-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 860-14-methyl-methyl ester (530316)
 OpenBabel04122607053D

 57 56  0  0  1  0  0  0  0  0999 V2000
   -6.6907    0.5924    0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -2.1985   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8127   -2.0476    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    0.1754   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    0.2250    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    0.7503    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6149   -0.2852    0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5920    0.7536   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    1.3050    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    1.3528   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    1.8739    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.9483   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    2.5386   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314   -1.7958   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    1.8357    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854    0.4976   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.3378    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -2.6624    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -0.0417   -0.0964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7790   -1.5319   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -3.6234   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -0.8584   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    0.7533   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.3189    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    1.2690    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.7776    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.1688    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   -0.0915    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -0.2696   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    1.3506   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.6769    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    2.3132    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.3495   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.9993   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.2225    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.8730    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    0.9465   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    2.5596   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    3.5914   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    2.5399   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346   -2.0769   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -2.0283   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    1.9726    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    2.3478    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045    0.2488   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500    1.5766   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.2660   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -0.0366    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.1874    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -2.4112    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411   -3.7177    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222   -2.5538    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    0.2937   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    0.3309    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -4.0274    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -3.9103   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -4.0287   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  6  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
530316

>  <PUBCHEM_CONFORMER_RMSD>
1.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
45
37
9
1
56
20
19
4
29
60
63
25
27
32
50
17
47
64
36
35
39
18
46
62
61
34
40
7
54
53
10
59
41
24
6
26
28
49
14
8
58
23
48
33
57
51
44
11
65
43
30
31
52
42
22
21
66
16
15
3
13
38
12
55
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
19 0.34
2 -0.43
20 0.66
21 0.28
3 -0.57
54 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 18 hydrophobe
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008178C00000002

>  <PUBCHEM_MMFF94_ENERGY>
11.4815

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18408326575432821276
11315181 36 18408326575386017689
11524674 6 17132112450698954063
11761917 87 15841008654952617358
11963148 33 18263357015510091930
125118 31 9871457726441625410
12838863 1 17987509485682108919
14178184 131 18130782403693438438
14251757 52 9943513104250042142
14251764 30 18341889680430737392
14344974 204 18130224972825941646
14556957 393 15719683060600257772
14671636 106 18339926030009285556
14729087 3 9079115548998300868
15183329 4 17822010904699263330
15352257 5 18412263905118292570
15716309 27 18412263921844702012
17780758 139 18131634487372782089
20281389 69 12607403269944105504
21315759 40 18336553742085272196
21623969 137 17489873713456549460
23389318 12 17894916273979353244
397830 11 18201708605210042536
445580 167 17749677367887773692
54039377 194 18114751537999569747
559249 180 18408604791114793313
9953998 17 18060421313817012241
9996256 80 18410009919150208578

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
27.59
3.32
0.97
31.54
2.89
-0.01
17.41
-1
-4.94
0.34
0.43
-0.03
-1.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
765.222

>  <PUBCHEM_SHAPE_VOLUME>
261.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 859-14-methyl-8-hexadecenal (129775806)
 OpenBabel04122607053D

 59 58  0  0  1  0  0  0  0  0999 V2000
   -1.0683    3.1831   -2.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.3197    0.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9101    1.1468    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -1.3871    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -0.4525   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -0.6203    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.2346   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    1.3588    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    2.2520    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.2901   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -1.8178   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -2.2033   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -3.2171   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -2.9646    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -1.6405    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -0.6715    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    0.6738    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    1.5674    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    2.0720   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    3.0356    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    3.5295   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.3371   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -2.3947    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.3729    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.1635   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    0.2597   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -1.6607    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.4875    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    0.0130    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.2480   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.3079   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    1.2791    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.6547    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    2.3622    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    2.1615    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    2.2553   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    3.2385    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -3.2870   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -2.2093    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.1270   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -1.7693   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -2.5942   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -1.1839   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.3702   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -4.2087   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -3.7536    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -1.8317    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.1731    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -1.1539   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365   -0.4908   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    1.2340    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292    0.4799    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.0455    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    2.4391    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.2180   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.5669   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    2.5462    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    3.9123    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262    4.2470   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  2  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
129775806

>  <PUBCHEM_CONFORMER_RMSD>
1.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
78
57
24
67
41
32
44
64
50
28
69
31
65
30
45
19
11
59
60
81
5
61
52
37
20
27
76
43
14
39
33
58
6
25
4
38
48
26
51
17
42
3
54
72
62
63
71
9
80
68
53
8
77
70
10
55
46
18
36
73
35
29
23
79
56
47
13
66
15
2
7
22
75
40
34
12
16
21
74

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.14
13 -0.29
14 -0.29
15 0.14
20 0.06
21 0.45
45 0.15
46 0.15
59 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 6 hydrophobe
3 3 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
07BC38BE00000001

>  <PUBCHEM_MMFF94_ENERGY>
28.7129

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18336558114003167094
11513181 2 17844817081671239350
11595378 159 18040994016652740546
12596602 18 16226346870807657147
12633257 1 18199189490562415441
13402501 40 18271808969517711521
13561361 72 18410573967976863211
14117953 113 18264492789393410557
14251751 93 18336823078919402146
14251757 17 18059301933401525298
14840074 17 18261973881152607037
17977149 70 18338812117366923684
3524813 1 18272931605223022739
474144 1 17825684497380454245
4742675 86 17698967942452536716
508706 21 18340765936232901991
5282940 2 17756440609480110949
57091435 65 17689162626942529521
7064713 232 18343588412973696185

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
10.34
4.68
1.51
2.35
1.67
-0.2
-1.75
1.71
-3.47
-1.66
0.89
0.7
1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
788.289

>  <PUBCHEM_SHAPE_VOLUME>
268.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 858-14-Methyl pentadecanoate (91705035)
 OpenBabel04122607053D

 61 61  0  0  0  0  0  0  0  0999 V2000
   -6.1116    1.8567   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.0101   -0.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7260    0.7056   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -1.4457    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7604   -0.3829   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1797   -1.5746    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.3292    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    0.5473    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -0.3007    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.5227    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    0.5728    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -0.3021    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.2730    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    0.5486    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.5962    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -0.2500    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -0.3249    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.6379   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    0.4614    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282   -0.3538    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3555   -1.4785   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    0.5762    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6866    1.4480   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8988    1.2212    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0837   -1.8638    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3984   -1.9233   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8209   -0.6134   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7579   -0.1017   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851   -1.4721    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5848   -2.5325    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -1.0044   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.9552    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    1.2379    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    1.1576   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.1194   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.2324    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.0084   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.8927    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    1.2967    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.1466   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202   -1.0253   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -0.8834    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.8309    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.0109   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.1108   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570    1.2813    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    1.3252    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    1.1692   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -0.9831   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759   -0.7813    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -0.8458    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854   -1.0953   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9485    0.9533   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    1.2673    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -0.8027    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2904   -1.0915   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698   -2.2285   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3160   -1.9944   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5008    1.0498   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    0.0218    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3866    1.3681    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91705035

>  <PUBCHEM_CONFORMER_RMSD>
1.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
38
55
32
53
60
50
41
28
54
40
37
33
65
12
14
6
43
29
36
25
13
18
49
11
17
51
20
16
64
31
57
58
30
19
5
22
8
44
2
10
3
35
59
34
47
9
42
68
27
52
15
24
63
45
7
26
48
21
66
67
56
46
62
4
39
61

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
16 0.06
18 0.57
2 -0.66
3 0.3
4 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 20 21 22 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
05774ECB00000001

>  <PUBCHEM_MMFF94_ENERGY>
15.4844

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12498461 61 17203324573159478687
12522641 33 14056716838453549016
14202775 3 18412550899133968086
14251764 46 18410573989451693186
14251920 1 18410855460128161803
14251920 17 18410012174868395180
14344974 52 18410572933739220600
15061470 23 18408038507681759612
15510794 2 18342179955816445358
15840311 113 18114465656481820540
16120349 18 17385446549148459980
18335252 98 17989209226782089646
20812841 46 16343978123428678258
21362267 2 17968365862629158324
21362267 20 18060415850160761502
21362267 313 17895747375794384392
232437 2 18410573985842632066
23528940 14 18200594822329588279
23581129 1 18409448089539582305
335352 9 17240204344046632166
33684 2 18410855464423129088
57676310 188 17458338642284121315
59521270 166 18259979359450497591
59521660 218 17059770147822004745
67123 10 18408322190086413856
8209 1 18333731320809801072
9663363 56 16128657445324934233

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.9
49.01
1.21
0.66
48.63
0.16
0.02
8.69
1.78
-1.36
0.05
0.24
0.06
0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
833.824

>  <PUBCHEM_SHAPE_VOLUME>
275.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_857-14-hydroxy-delta-cadinene(14845382)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -3.9470   -1.4303    1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.5287    0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2462   -0.2043   -0.5458 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4858    0.6055    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    1.2533   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -1.8492   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    1.9209    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    2.2082    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.4787   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.1688   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    0.6254   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -0.8045   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -1.7830   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -2.1616    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    3.6329    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -1.7946    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.6050    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.3222   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    0.7614   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.4179    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.6746    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    2.7321    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.9137    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    2.5232   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    1.1949   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -2.2230   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    0.6546   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    1.0601    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -2.7390   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -1.0212   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.6594   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -1.5434    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -2.0504    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -3.2017    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    3.7952    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    4.3008   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    3.9371    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -2.8144    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -1.8075   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.4527    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  6  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14845382

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.29
11 0.14
12 -0.28
15 0.14
16 0.42
26 0.15
3 0.28
40 0.4
5 -0.28
7 0.14
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 6 13 14 hydrophobe
6 2 3 4 5 7 8 rings
6 3 5 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00E285C600000001

>  <PUBCHEM_MMFF94_ENERGY>
25.1297

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194675097470992612
10980938 120 18198341947206191271
1100329 8 16034077093545680667
11067466 332 18116156760397437508
11471102 22 18190744335086072179
11578080 2 17314486215426118692
11680986 33 18338783559654806965
12532896 13 17189530876442049524
12553582 1 18411702066907780118
13140716 1 18338793403708903881
14022347 108 17980207387335382014
14115302 16 17825949221799814598
14178342 30 17689438604350837787
14252887 29 18043254741762018539
14790565 3 17904489854086565685
15309172 13 17689990558829252409
15501101 241 18262799712836479213
15502708 68 17980756361417885793
161256 15 18409730707009242462
16945 1 18195233653725754149
17841504 4 18410008870866997499
17990270 104 18338789104362237789
19049666 15 18261381257095499173
19591789 44 17905041809376701212
20510252 161 17695052310947197712
20559304 39 18266745860068645045
20645476 183 17255703901617640598
20645477 70 18194390315971221431
20871998 22 18408886256362209899
21041028 32 18412832360829241625
21501502 16 18410287004037301125
21524375 3 17478603972279412904
21731228 192 17475794732855224593
22721475 48 18269266864137346516
22802520 49 18057323886133861070
23184049 29 18337383825697284890
2334 1 18410848875964415703
23419403 2 14216776048500661123
23526113 38 18190994920768837725
23557571 272 17769652002303148086
23559900 14 17192623816301608142
2748010 2 18340192025385901836
3071541 236 17616524065273132144
3084891 72 17906440035916084469
31174 14 18338520866933877211
54173680 148 18122057598806784490
5493415 88 18336255752468366834
576247 118 17843987873994956950
58807428 26 17691953182795101664
5902787 121 18335412418507543850
7364860 26 18198065978440844791
81228 2 17910108010721997424
8809292 202 18191579748874240407

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.17
3.44
1.06
1.54
2.46
0.08
-4.47
-1.03
-0.4
-0.58
-0.13
-0.29
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.269

>  <PUBCHEM_SHAPE_VOLUME>
186.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_856
 OpenBabel04122607053D

144150  0  0  1  0  0  0  0  0999 V2000
   -8.4760   10.9682   -1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4904   14.3231    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159   14.5763    0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   10.3150   -1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3869   13.0813   -3.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0449    9.0457   -2.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   13.5668   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   13.0207    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    7.7914   -3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   10.7594   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379    9.2776    0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645   11.7994   -3.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390   16.6508    2.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276   15.6687    4.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684    5.6455   -2.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   15.0894   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443   13.7828   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   13.9333   -0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   13.6106   -6.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874   14.6165   -2.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    5.9771   -5.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737   11.8313   -5.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    4.8393   -2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    3.3915   -4.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438   16.1081   -2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9864   12.0228    3.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984   11.5890   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607    4.8047   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   16.6956    5.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   17.2528    4.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6898   11.5463    1.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6779   11.6593   -0.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0701   12.8743   -2.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5596   12.2596    0.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4352   13.8055    0.9581 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1447   14.2807   -1.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2906    9.1100   -1.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1672    9.5257   -1.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8229    9.0762   -0.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5552    8.4856   -2.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8651   14.8416    1.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6801   12.8670   -0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0474    8.0332   -2.9752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4429   14.0212    1.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8868   15.2938    2.8805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5473   11.1209   -0.2488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4367   15.1596    3.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4212   13.6789    0.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
102423561

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1960

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
30

>  <PUBCHEM_CACTVS_HBOND_DONOR>
13

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAIGQGAIAAAAAAAAAAIFIAAATEBYAgAAnQAAHNgCXAAH6/K/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,3S,5S,6S,7S,9S,11S,12R,13R,14R,16S,18S,19S,20R,21R,23S,25R,26S,27R,28R)-27-acetamido-20-acetoxy-12,13,28-trihydroxy-25-(1-hydroxy-2-oxo-propyl)-5,11,18-trimethyl-6,26-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-19-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,3S,5S,6S,7S,9S,11S,12R,13R,14R,16S,18S,19S,20R,21R,23S,25R,26S,27R,28R)-27-acetamido-20-acetyloxy-12,13,28-trihydroxy-25-(1-hydroxy-2-oxopropyl)-5,11,18-trimethyl-6,26-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-19-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,7<I>S</I>,9<I>S</I>,11<I>S</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,16<I>S</I>,18<I>S</I>,19<I>S</I>,20<I>R</I>,21<I>R</I>,23<I>S</I>,25<I>R</I>,26<I>S</I>,27<I>R</I>,28<I>R</I>)-27-acetamido-20-acetyloxy-12,13,28-trihydroxy-25-(1-hydroxy-2-oxopropyl)-5,11,18-trimethyl-6,26-bis[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.1<SUP>3,7</SUP>.0<SUP>9,14</SUP>.0<SUP>16,21</SUP>]octacosan-19-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(1R,3S,5S,6S,7S,9S,11S,12R,13R,14R,16S,18S,19S,20R,21R,23S,25R,26S,27R,28R)-27-acetamido-20-acetyloxy-12,13,28-trihydroxy-25-(1-hydroxy-2-oxopropyl)-5,11,18-trimethyl-6,26-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-19-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,3S,5S,6S,7S,9S,11S,12R,13R,14R,16S,18S,19S,20R,21R,23S,25R,26S,27R,28R)-27-acetamido-20-acetyloxy-6,26-bis[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-5,11,18-trimethyl-12,13,28-tris(oxidanyl)-25-(1-oxidanyl-2-oxidanylidene-propyl)-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-19-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,3S,5S,6S,7S,9S,11S,12R,13R,14R,16S,18S,19S,20R,21R,23S,25R,26S,27R,28R)-27-acetamido-20-acetoxy-12,13,28-trihydroxy-25-(1-hydroxy-2-keto-propyl)-5,11,18-trimethyl-6,26-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy]-2,4,8,10,15,17,22,24-octaoxapentacyclo[21.3.1.13,7.09,14.016,21]octacosan-19-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H69NO30/c1-10(48)20(52)33-37(74-41-28(60)25(57)23(55)18(9-47)68-41)32-19(45-14(5)49)39(71-33)75-38-36(66-16(7)51)31(65-15(6)50)13(4)64-44(38)73-35-26(58)21(53)11(2)62-43(35)72-34-29(61)42(70-32)63-12(3)30(34)69-40-27(59)24(56)22(54)17(8-46)67-40/h11-13,17-44,46-47,52-61H,8-9H2,1-7H3,(H,45,49)/t11-,12-,13-,17+,18+,19+,20?,21-,22+,23+,24-,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40+,41+,42-,43-,44-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MJRXMQRJYRPDAN-ALWMUDFDSA-N

>  <PUBCHEM_XLOGP3_AA>
-7.7

>  <PUBCHEM_EXACT_MASS>
1091.39043978

>  <PUBCHEM_MOLECULAR_FORMULA>
C44H69NO30

>  <PUBCHEM_MOLECULAR_WEIGHT>
1092.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C2C(O1)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)C)OC5C(C(OC6C(C(C(OC6O2)C)OC(=O)C)OC(=O)C)OC(C5OC7C(C(C(C(O7)CO)O)O)O)C(C(=O)C)O)NC(=O)C)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@@H]2[C@@H](O1)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@H](O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O2)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]5O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(C(=O)C)O)NC(=O)C)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
452

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1091.39043978

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
75

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
30

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
39  11  6
45  13  6
47  14  5
48  16  5
49  17  3
51  18  6
54  19  6
57  20  5
58  21  6
59  22  6
63  23  5
64  24  6
34  31  6
32  76  6
35  79  6
36  49  5
37  81  5
38  82  6
41  85  5
42  86  6
43  56  6
44  88  6
46  90  5
33  5  6
52  5  6
50  62  6
53  67  5
60  68  5
66  70  5
40  9  5
55  9  6

$$$$
NMPC 855-13-heptadecyn-1-ol (557439)
 OpenBabel04122607053D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -9.4477    1.3997   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.2771    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.4027   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.0842   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -0.6216    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.9035    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.1613   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.6178   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -0.0606    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -2.4096    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    0.8096   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -2.1297   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723    0.5765    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -0.7262   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912    0.4254    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    1.8383    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    2.7756   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.2466    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.0505    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -2.3327    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    0.6540   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -0.6410   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.0202   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.3515   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -1.6899    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -0.3379    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -1.6615    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -2.9718    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.2311   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -0.0936   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.5424   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.8795   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720    0.1467    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053   -1.1183    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -2.1724    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -3.4825    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583    1.8702   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134    0.6030   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3917   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -2.7778    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4273    0.8348    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7836   -0.4681    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2935    1.2303    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    2.0039    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    2.0770   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    2.5338    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.6143   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    4.5341   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    4.8755   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    4.4524    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
557439

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
290
123
118
13
80
98
141
2
43
296
224
83
20
12
297
53
74
25
125
41
37
56
267
44
102
286
14
160
161
301
230
18
60
31
218
107
192
247
130
38
55
97
132
52
307
240
112
91
75
178
8
148
254
238
57
202
265
3
262
212
47
285
185
104
32
201
284
106
95
179
203
88
195
281
152
295
5
268
308
135
214
111
23
239
40
138
72
220
149
157
294
110
94
198
205
292
70
59
170
193
139
120
283
54
127
279
115
108
153
16
81
151
300
225
168
232
256
71
162
305
222
164
116
142
22
258
93
50
242
146
137
159
4
189
140
173
65
278
143
46
66
235
6
82
15
197
209
49
244
73
35
26
271
277
24
113
62
288
207
213
109
150
145
274
216
129
206
64
186
245
63
68
309
69
114
99
122
51
29
248
208
117
306
21
269
275
187
250
103
36
92
45
183
199
27
78
67
11
255
233
304
96
131
184
273
134
249
42
100
263
61
126
259
276
30
158
58
227
128
154
119
172
211
33
210
121
219
39
169
289
19
234
165
298
79
175
90
280
147
7
236
246
84
48
223
136
200
76
10
105
303
174
299
190
261
85
28
17
177
264
257
302
231
181
253
252
293
237
204
101
228
156
163
241
243
171
215
133
87
270
182
86
155
272
9
167
260
34
188
291
144
221
176
217
166
191
180
77
251
282
229
194
124
89
226
266
287
196

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.2
13 0.28
14 -0.2
15 -0.2
16 0.2
43 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008817F00000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.5501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 9367350332092569265
10411042 1 17978510833439010430
11315181 36 18272934896244215699
11374522 174 17754185485768661652
125118 31 18261115140753352557
14142895 15 18341048614454810831
14251757 52 18409445877900437659
14251764 18 17846780672843369123
14251764 46 17632291225351564438
14251764 75 18047753982478008028
14429380 56 18410282623286632727
14598715 104 17313371298273021293
14919807 6 12534806889676108779
155225 6 18046350996866681500
15840311 113 18411140229387019596
16087824 20 18410012179163667836
16120349 18 18410852162099791245
17810953 82 18335985389447867860
19427546 62 18411138061178543270
20157964 124 18412265021720170790
20281389 69 18260547780042519927
20554085 129 16588021308032775089
20621476 38 8790889583456047355
20771845 171 17274830120883652454
22224240 67 18040436564885718891
28498 318 9799689290839686411
33532 11 9079112254937570425
3472631 163 18272937163253946046
34797466 226 18202005386843372222
444735 82 18261116274493187957
44555599 121 18201445731388206521
445580 126 18342448262903020082
5312510 48 18340768243216246736
59682541 35 17894920620744628507
60111433 81 17344048926993372976

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
27.77
3.55
0.69
54.17
3.73
0
19.34
-0.49
-10.63
-0.11
0.09
-0.05
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.355

>  <PUBCHEM_SHAPE_VOLUME>
232.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_854
 OpenBabel04122607053D

 66 65  0  0  0  0  0  0  0  0999 V2000
    1.0631   -0.0953   -0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -2.3032   -0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    2.5220    2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    1.2538    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    3.8018    2.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    1.1812    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    3.9101    2.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    1.2070    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.9774    3.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -0.0052    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    9.6800    5.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0892    8.4368    5.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    5.0980    4.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120   10.9917    5.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4971    8.3442    3.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -1.3405    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9654    8.4494    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6342   11.1639    5.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    6.4143    3.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609    7.3418    4.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.4059   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2964   11.1117    6.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8025   12.2052    7.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.3477   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    2.4766    4.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    2.5578    3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    1.1847    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.3784    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    4.6677    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    3.8624    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    2.0127    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    0.2799    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    4.7922    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    3.0685    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.1207    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.2790   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705    4.1136    3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    3.0178    4.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -0.0627    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.1443    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0033    9.6046    6.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    9.7006    5.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1814    8.3965    5.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8137    7.5465    5.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   11.8279    5.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7368   11.0663    4.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    5.0515    5.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    4.9655    4.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9326    9.1217    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8103    7.3870    3.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -1.5468    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -2.1402    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145    9.4190    4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551    8.3883    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8702   12.1228    4.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0857   10.3943    4.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    6.5566    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    7.2130    5.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.6210   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -2.3514   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3796   11.2176    6.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402   10.1327    7.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9706   13.1939    7.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3371   12.1575    8.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351   12.1014    7.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.2156   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 66  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 16  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 19  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 21  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  2  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8216

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
284

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
docos-13-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
13-docosenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
docos-13-enoic acid

>  <PUBCHEM_IUPAC_NAME>
docos-13-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docos-13-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
docos-13-enoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)

>  <PUBCHEM_IUPAC_INCHIKEY>
DPUOLQHDNGRHBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.7

>  <PUBCHEM_EXACT_MASS>
338.318480578

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
338.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.318480578

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
19  20  1

$$$$
NMPC 852-12-hydroxylauric acid (79034)
 OpenBabel04122607053D

 39 38  0  0  0  0  0  0  0  0999 V2000
    8.6179   -0.4575    0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    0.6112   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -1.4010    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.3609   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.5270   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    0.4796   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.2641   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.4056   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.5733    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.4378   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.2142    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -0.4017    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    0.6439    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946    0.4109    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532   -0.1788   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.0207   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.0025    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    1.1664   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    1.1957    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.1085   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.1524    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.8947   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.9485    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -1.0627   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -1.0500    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    1.2885   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.1703    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    1.0934    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    1.0902   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -0.9021    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -0.8464   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967   -1.0602    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168   -1.0746   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    1.2400    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824    1.3212   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    1.0502   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    1.0426    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    0.1032    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4795    0.0854   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79034

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
15
53
27
21
12
3
34
16
2
14
61
7
40
38
62
32
47
54
11
50
5
60
28
33
36
39
35
10
22
17
45
8
59
51
26
29
42
23
18
13
41
52
20
30
9
58
48
4
57
43
25
31
24
19
56
44
49
6
55
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.06
14 0.28
15 0.66
2 -0.65
3 -0.57
38 0.4
39 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 15 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000134BA00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.1023

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18333731321521840595
11315181 36 18343868827472974569
12091667 2 17603586323040799385
13533116 47 17023172796059560152
14123256 10 18410293605718442106
14251764 18 18040432187880845506
14251764 46 18410856559639789575
17834076 25 18410575088963333956
18006028 8 18408603664815652996
21315763 28 18410012131032258532
22224240 67 18113616803081255098
23402539 116 18334292081368969365
23521765 1 18341894091171700160
33532 11 18336263454046770810
33684 2 18410573976566791304
42788 4 18411138039217565545
57583515 80 17749111097597058417
59755656 520 17749103426680700459
8209 1 18407478860515380156

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
26.17
0.88
0.6
9.6
0.08
0
1.79
-0.15
-0.64
0
0.03
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.91

>  <PUBCHEM_SHAPE_VOLUME>
185.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 851 - (1S,4R)-7-Methoxycalamenen-3-one (74051579)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
    3.5254    0.9074    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.0407   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.5674    0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4544    2.0713   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -0.3944    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.6135   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    0.8335   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.7160   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.7212    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.4889    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.9726    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.9298   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -2.1433    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -1.0229   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -1.3788    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.1701   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -2.5680    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366    1.2362   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.8671    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    2.6392   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.4773   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    2.6173   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.3654   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -2.4342    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.8745    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    3.2935    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    2.4595    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.9010   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.3789    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -2.9614   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -2.5401    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -0.2971   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -0.6174   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -1.8317   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -2.3562    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -2.8336   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -3.4460    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    2.0073    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    1.5090   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    1.1554   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  6  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74051579

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
4
1
8
5
6
12
10
11
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
12 -0.15
15 -0.14
16 0.08
17 0.14
18 0.28
2 -0.36
24 0.15
28 0.15
3 0.2
4 0.14
5 -0.14
7 -0.14
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 6 13 14 hydrophobe
6 3 4 5 7 8 9 rings
6 5 7 10 12 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0469EFFB00000002

>  <PUBCHEM_MMFF94_ENERGY>
60.2161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18264485260078044873
10967382 1 18409164389912315187
11132069 177 18335977640350724825
11680986 33 18410856576825037595
116883 192 18199472052081332140
12382932 28 18411696625336540896
12553582 1 18196673807863267262
12654215 9 18410857689517024812
13134695 92 18130493180748439525
13140716 1 18411143502152482266
13296908 3 18409736187572583019
13571099 22 18412825772280720597
13583140 156 14188434933571996723
14115302 16 17969233252120913558
14223421 5 18048603904327553091
14648413 74 18265612263612186657
14866123 147 17476646377757301899
14911166 2 18263081029121088975
15219456 202 18412263964614825546
15375358 24 18412255147041406241
15442244 35 18410293584217251497
15536298 74 18341610399685903217
15848700 24 18268984310907599343
16752209 62 18045499707886869097
16945 1 18259991456843750149
17990270 104 18336830912913525402
18186145 218 18335699387074291821
19049666 15 18335987579216180203
19591789 44 16684020458300987113
20511035 2 17758956313506421088
20588541 1 18409443717405637640
20600515 1 18262217942336672360
20645477 70 18060700563473052151
21029758 11 18340761529633632817
21501502 16 18116431646936591837
21524375 3 17478056420000064584
221490 88 18263089962268287011
22802520 49 18270691861161276630
23184049 29 18409165481045316818
2334 1 18338523035496859266
23402539 116 18124303918084055134
23557571 272 18339648939714512922
23559900 14 18409165477151211070
2748010 2 18411425024373722326
3084891 72 18193835929918915331
335352 9 18263923242127193903
34934 24 18411410726611937402
495365 180 17774706623931187736
7364860 26 18269839885620453696
74978 22 18408328787066665635
7832392 63 18409728461084322251
81228 2 18053116020684959672
8809292 202 18334298634503093563
9709674 26 18337952397963408791

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.34
2.88
1.03
3.44
0.44
0.27
-1.54
0.75
-0.28
-0.51
-0.52
-0.01
0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
755.486

>  <PUBCHEM_SHAPE_VOLUME>
203.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 850-12- Octadecadienoic (5312830)
 OpenBabel04122607053D

 53 52  0  0  1  0  0  0  0  0999 V2000
   -4.7519   -2.8259    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    1.0766   -1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.2836    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -3.6576    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -3.1136    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -2.5938    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -1.9454   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -3.1885    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.4865    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -2.1537    0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8340   -0.3827   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.0373   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    4.0537    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    3.1196    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    3.3189    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    3.8457    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    0.2573   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.1100   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    2.6396   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    1.3256   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.9217    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -4.4709    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -4.0972   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.8013    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -3.9402    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.1355    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.8021   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -1.0892   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -2.2434   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -4.0075    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -3.6490   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -2.3376    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -1.1280    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -1.7707    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.7636   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.4661   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -1.3198   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    4.8374   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    4.5591    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    2.3375    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.6138   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    4.0483    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    2.6225    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    4.3617    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.6175    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -2.1776    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.5162    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.3102   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    1.0274   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    2.1436    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.4375   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    3.4878    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.4175   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 46  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312830

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
56
131
143
36
14
30
90
92
110
40
79
129
15
23
119
100
137
47
50
25
3
80
43
64
78
128
94
59
18
96
89
51
62
66
109
20
13
82
12
53
31
136
120
152
125
71
95
106
130
135
58
153
39
28
123
8
52
37
4
117
16
105
133
98
72
5
60
35
91
19
84
115
76
69
41
145
26
104
99
116
87
32
140
75
122
61
138
83
68
6
7
124
34
81
148
11
38
85
63
146
142
46
144
113
86
22
127
88
17
151
21
24
57
9
49
141
102
103
33
65
114
45
55
101
118
54
147
134
107
112
132
74
42
67
73
77
48
1
44
121
97
27
149
139
150
93
10
70
111
126
108

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.42
11 0.06
12 -0.29
15 0.14
17 -0.15
18 0.66
19 -0.29
2 -0.65
20 -0.15
3 -0.57
37 0.15
46 0.4
47 0.15
48 0.15
49 0.15
53 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 18 anion
5 13 14 15 16 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051113E00000002

>  <PUBCHEM_MMFF94_ENERGY>
8.3715

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

>  <PUBCHEM_SHAPE_FINGERPRINT>
11059048 146 17980489953291775670
12038231 1 18339073916787195385
12712778 12 18336814369274585840
12788726 201 18264223555020407838
13402501 40 18267020746459963642
14251757 5 18336272344201155884
14251764 75 18051418370574291361
14647877 51 18197774617003872024
14931854 50 18339351951416150205
14932702 115 18200589186250288896
15003188 8 15310389500562362707
15326923 133 17914333730877937176
20531524 4 18269531936655306752
20765182 40 18410000032304259570
238918 7 17697290161113638864
5047190 69 18341039792929627712
532947 4 17978216494744545959
9980921 221 18194991586113286782

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
10.63
6.93
1.07
13.86
1.96
-0.18
0.25
-3.22
-5.2
2.38
0.13
0.54
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
773.45

>  <PUBCHEM_SHAPE_VOLUME>
257.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 849-11-Tetradecyn-1-ol acetate (538153)
 OpenBabel04122607053D

 46 45  0  0  0  0  0  0  0  0999 V2000
   -7.0232   -0.3422    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883    1.5884   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.1403    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -0.7410    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -0.6583    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.0569   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.2724    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -0.8726   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -0.4761    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.0746   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    0.4250    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -0.9686   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -0.1915   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907    0.3700   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    0.4438   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0900    1.2269   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3614   -0.5651    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    0.3662    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.7872    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.8015   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.3911    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -1.3990   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -1.3256    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -1.2898   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.7069   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.7069    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    0.9365   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.9133    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.5347   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -1.5101    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -1.1661   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.1128    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.5800    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    0.5850   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    1.1035    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    1.0241   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -1.5868   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732   -1.6557    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    2.0571    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2679    1.6651   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3332   -1.2260   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2891    0.0136   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3446   -1.1456    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196   -0.4594   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1438   -0.0656    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    0.9650    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  3  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
538153

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
40
10
12
27
4
26
51
7
35
6
32
18
57
21
3
42
34
50
38
31
52
48
36
39
8
15
61
13
20
29
33
43
11
37
59
44
14
47
58
28
25
23
22
17
19
45
46
5
9
55
30
54
62
24
60
53
49
41
2
56

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.28
12 0.2
13 -0.2
14 0.66
15 -0.2
16 0.2
17 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 18 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008362900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.4276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18060423517404007179
11638347 137 15502370115926969048
14123256 10 18410575080368111628
14251764 46 18334012796192628658
14344974 52 17203039785970820746
14428016 248 17704078399531488353
15510794 2 18409453583325746930
155225 1 18411982455257303481
16120349 18 18260548961306486036
21095086 128 10375870770877830628
21150785 3 17060622200935507612
21267235 1 9943807785660701378
21362267 2 17845636141142836560
21362267 313 18189610545466660448
22224240 67 17312823779351285803
232437 2 18413108363764669174
23521765 1 18342176661396823767
23581129 1 18409448089539595298
246663 6 10303814289594946502
33684 2 11386365946149008103
59682541 35 18040157331411723721
67123 10 18410855468718102887
8209 1 18202002127200142134

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
38.92
1.03
0.62
4.03
0.14
0
10.12
0.79
-0.01
-0.02
0.15
0
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.85

>  <PUBCHEM_SHAPE_VOLUME>
226.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 848-11-Phenylundecanoic acid (76863)
 OpenBabel04122607053D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -9.4461    0.9870    0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5991   -1.0859   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -0.6189    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.3467    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.0576    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.3783    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.9129    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    0.5473    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -0.1723    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -0.1642   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.1009   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1056    0.7780    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -0.3885   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    0.1080   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -0.2256    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4326    0.0923   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.7671   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    0.4336    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286    0.9300   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -1.4166    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -1.1009   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.8124    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    1.1517   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.5575    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    0.8414   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -0.8593   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.1795    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.4418   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -1.6685    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    0.9928    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.3741   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    0.6027   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.3502    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207   -0.6055   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080   -0.9973    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -1.8789    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.6375   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0223    1.5937   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1071    1.2036    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -0.0109   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.6061    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    1.1541   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866    0.5612    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    1.4436    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3218    0.5710   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76863

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
44
16
83
57
2
18
78
88
4
67
80
36
29
45
68
8
41
60
6
5
37
3
25
11
32
10
26
27
94
19
14
47
17
92
89
34
52
22
99
53
54
23
13
31
15
50
55
35
64
85
20
48
90
12
98
56
69
49
70
42
73
40
9
74
84
43
24
66
100
79
7
58
39
46
77
86
71
61
28
51
59
21
62
96
75
65
38
81
72
76
93
101
63
33
87
82
97
30
95

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
11 0.14
12 0.06
13 -0.14
14 -0.15
15 -0.15
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 16 anion
6 13 14 15 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00012C3F00000001

>  <PUBCHEM_MMFF94_ENERGY>
18.9365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18060703884627120219
12592606 108 12319728177318719341
13533116 47 16153701000274923824
13885169 127 11891326544188927399
14123256 10 18272932717329453577
14251764 18 18187365424248141489
14251764 46 18040998440885559419
14344974 52 17703506701431129120
14428016 248 18272658943857307233
15510794 2 17632297891393723454
155225 1 18336266834634393236
15849732 13 17203608194300589933
16120349 18 17386006204149704724
20281389 69 16950563277133162732
20621476 8 7925914777238709187
21095086 128 12391509781058552365
21150785 3 18060420213788010215
21315763 28 9223226347955372147
21360442 33 17345485782663996334
21360442 67 16845576418214250550
21362267 313 17750507382822488049
21792934 111 14056719066934888023
22224240 67 17022621979051379875
23035841 295 9799689294543575981
232437 2 18412545401121544246
23521765 1 18341894087024432483
246663 6 13830134987673920397
249057 3 17704068529939033333
28498 318 15051736373919019781
33532 11 11383838147463475276
33684 2 18410855455833201002
5283156 175 13479131285200567004
5758199 1 18413390917258225723
59521099 67 13973962117928548010
59682541 35 18040999561708636489
67123 10 18413670219128813655
8209 1 18060700589543197939

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
34.31
0.99
0.93
42.95
0.02
0
-7.59
-0.57
-0.1
-0.06
-1.91
-0.07
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
739.095

>  <PUBCHEM_SHAPE_VOLUME>
228.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 847-11-Dodecyn-1-ol acetate (538082)
 OpenBabel04122607053D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -5.7811    0.4479    0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -1.4224   -0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.2997   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.5946   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.5301   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.2376   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -0.3197   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    0.6108   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    0.5082    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -0.2258   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -0.3625   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187    0.6343    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392   -0.1744    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780   -0.2144    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1046    0.7619    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -0.8314    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.8859   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -1.0114    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    1.2916   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.1971    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    1.1500    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.2182   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.8625   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.9207    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -0.9035   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -1.0400    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    1.2588   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    1.2704    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    1.2514   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    1.0809    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -0.8679    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -0.8976   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -1.0903    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -0.9034   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    1.2380   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    1.3355    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0150    1.2821    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0564    0.2232    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    1.4744   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9247   -1.4143    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  3  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
538082

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
3
29
26
19
14
13
12
25
37
24
5
2
6
20
9
36
15
31
16
22
11
28
27
32
17
4
21
8
33
30
35
7
10
18
34
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.28
12 0.2
13 -0.2
14 0.66
15 0.06
16 -0.18
2 -0.57
40 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000835E200000001

>  <PUBCHEM_MMFF94_ENERGY>
4.1755

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18060423530373162185
11638347 137 16558754486835890782
12091667 2 17313103056333011901
13533116 47 17241034431959310056
13885169 127 18409730634279972597
14123256 10 18410575080373386376
14251764 18 17022616468597536024
14251764 46 18410856555344828775
15690457 1 18408881850174332490
17834076 25 18410575093253020013
18006028 8 15357696392211501102
20621476 8 18186800274886329972
20735858 18 17775286062849627358
21095086 128 18113615686294838498
21150785 3 8070027770364685100
21315763 28 18408322190129053684
22224240 67 18408602578484189778
232437 2 18334858324945446387
23521765 1 18341895190656960700
246663 6 17312823771119631152
28498 318 18261109652249118374
33532 11 18187361005175628898
33684 2 18410855455838469249
67123 10 18410856576824933508
8209 1 18335139791337230756

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
30.77
0.93
0.62
7.18
0.09
0
3.71
-3.04
-0.43
-0.01
0.08
-0.01
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.945

>  <PUBCHEM_SHAPE_VOLUME>
200.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_846
 OpenBabel04122607053D

 59 58  0  0  0  0  0  0  0  0999 V2000
    1.0981    0.0393    0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    2.2864    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -1.3655   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -1.3737   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -1.3238   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -2.5850   -3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.0561   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -3.9296   -2.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.2321   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -4.0453   -2.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.2408    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078   -3.8718   -3.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    1.2698    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842   -4.8466   -4.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840   -4.7329   -5.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -5.8753   -6.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173   -6.8137   -7.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.0317    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891   -8.0145   -7.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859   -9.2764   -7.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1768  -10.1711   -7.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7003  -11.4153   -7.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2213  -11.4245   -7.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -2.2507   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -0.5092   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -1.3295   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -0.4593   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -2.1981   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -1.4302    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -2.4574   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -2.6110   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.0544   -2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.1757   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -4.7293   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -4.1135   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.4134   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    2.0719   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -5.0255   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -3.3021   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    0.4023    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    2.1452    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -2.9148   -4.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -5.8038   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -4.7269   -5.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574   -3.7935   -6.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -5.9431   -6.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012   -6.7418   -7.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -0.8714   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.8935   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.0036    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2047   -7.9560   -8.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -8.0281   -7.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -9.4417   -6.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4761  -10.0034   -8.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3370  -12.2865   -7.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3254  -11.5088   -6.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6310  -11.3802   -8.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5883  -12.3412   -6.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6151  -10.5715   -6.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  2  0  0  0  0
 12 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5367326

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
340

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (11E,14E,17E)-icosa-11,14,17-trienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(11E,14E,17E)-eicosa-11,14,17-trienoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (11<I>E</I>,14<I>E</I>,17<I>E</I>)-icosa-11,14,17-trienoate

>  <PUBCHEM_IUPAC_NAME>
methyl (11E,14E,17E)-icosa-11,14,17-trienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (11E,14E,17E)-icosa-11,14,17-trienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11E,14E,17E)-eicosa-11,14,17-trienoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
XQAVRBUXEPJVRC-JSIPCRQOSA-N

>  <PUBCHEM_XLOGP3_AA>
7.3

>  <PUBCHEM_EXACT_MASS>
320.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
320.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC_ID_845
 OpenBabel04122607053D

 80 79  0  0  0  0  0  0  0  0999 V2000
    0.8989    0.1342   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    1.5921   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -0.7517   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.3960    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    2.3968   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    1.7252   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -2.1069   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -1.5648    2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -3.3251   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.6318    1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.1379   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    1.4547    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -3.3328   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -1.0831    3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -4.1626   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -1.8745    4.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -5.6619   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -3.3690    4.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -6.2530    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -3.6539    4.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -6.2454    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   -3.0728    5.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -6.9533   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -3.4831    6.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -8.3738   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -4.9800    7.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    0.2751   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    2.1417    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -0.8291   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7823    3.4589   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    2.2767   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.7618   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.0947   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -2.3602   -2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -2.0007   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.5274    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -2.5012    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -4.2080   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -3.4612    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -2.6731    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -1.1066    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    1.7819   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    3.0597   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    1.4152   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    1.7403    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8447   -3.7222    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3834   -1.0743    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -0.0376    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2995   -3.8394   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.4136    5.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -1.7697    4.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -6.1885   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -5.8738   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -3.8654    5.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -3.8404    3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -7.2805    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -5.7330    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -4.7379    4.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -3.2593    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -6.7288    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -5.2139    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -3.3769    5.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -1.9786    5.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -6.9828   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -6.3740   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -2.9642    7.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -3.1560    6.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -8.9699   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -8.8536   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -8.3921   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -5.3235    6.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -5.2266    8.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -5.5450    6.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 14  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 16  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 17  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 21  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 22  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 24  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 25  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 26  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
292291

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
220

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
11-(1-ethylpropyl)henicosane

>  <PUBCHEM_IUPAC_CAS_NAME>
11-pentan-3-ylheneicosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
11-pentan-3-ylhenicosane

>  <PUBCHEM_IUPAC_NAME>
11-pentan-3-ylhenicosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-pentan-3-ylhenicosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-(1-ethylpropyl)heneicosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H54/c1-5-9-11-13-15-17-19-21-23-26(25(7-3)8-4)24-22-20-18-16-14-12-10-6-2/h25-26H,5-24H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YAOSHAWMYFELSJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
13.7

>  <PUBCHEM_EXACT_MASS>
366.422551722

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H54

>  <PUBCHEM_MOLECULAR_WEIGHT>
366.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC(CCCCCCCCCC)C(CC)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC(CCCCCCCCCC)C(CC)CC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.422551722

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 844-10Z,12Z-Hexadecadien-1-ol acetate (5363372)
 OpenBabel04122607053D

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   -9.0025   -0.0942   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1463   -0.7849    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8453   -2.5740    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -1.3520   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -0.1658   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -1.4636   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6470   -0.3113   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782    1.2732   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    0.1652   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.2383   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566    2.0203    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    3.1055   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723    1.6850    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154    3.3957    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    2.7743    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6608    1.1768    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6730    1.3223    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4094    2.5332    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363372

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
3
40
70
36
10
7
11
12
66
27
37
42
22
24
39
13
73
45
46
68
26
77
18
59
28
67
51
19
74
9
25
5
8
43
75
21
52
41
61
65
16
44
63
49
6
58
56
29
31
76
55
32
72
14
50
17
60
35
79
71
4
53
15
47
34
54
69
20
30
23
64
48
38
2
33
62
57
78

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
11 0.28
12 -0.29
13 -0.15
14 -0.15
15 0.14
16 0.66
17 -0.29
2 -0.57
20 0.06
39 0.15
40 0.15
41 0.15
44 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 19 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D6AC00000001

>  <PUBCHEM_MMFF94_ENERGY>
11.5234

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 11095888150844914861
10666366 153 12535353372160245363
11211813 74 18343581854537666072
11315181 36 18410577267899156131
11638347 137 12468352453816213136
12592606 108 9583526416909200422
12838862 33 16153420658985358835
13530399 1 18200882777821014721
13668630 136 10519992552245288038
14026016 60 15697454230771255892
14216079 64 10519990357411511276
14251757 52 18410855469303724008
14251764 18 18341331111723194019
14251764 46 17418087685758651850
14428016 248 18131075905643590393
14617042 71 18336550507843250564
155225 1 18409450302149697652
15840311 113 18408326575596248262
16120349 18 18113337522542526645
1754911 235 18273497879164704485
1818759 1 10303815397222093197
20621476 38 9727631704711165538
21095086 128 11023816268220594781
21095123 145 17775567560156242799
21095123 293 18272374127559680961
21150785 3 17703792513438553055
21792934 111 17168137915240027006
22224240 67 16950567662569552907
23523766 6 17415010046214473486
23524908 199 17918003763990238044
246663 6 12607405485872741615
28498 318 11312055435516396203
445580 126 18334008416032849232
59682541 35 17676493852309410473
6438161 24 12463570643687925318
67123 10 18260550014058568451

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
36.82
2.15
0.98
46.82
0.5
0.13
27.5
0.84
-5.7
-0.58
-1
0.14
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
740.479

>  <PUBCHEM_SHAPE_VOLUME>
250.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_843 (5364425)
 OpenBabel04122607053D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.1395    0.1470   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.7939   -1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.8258    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    0.8230    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.3282    2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.1886    3.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.5822    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4545    3.5385    7.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9518    4.9867    7.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589    2.7112    5.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    2.6755    3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -1.4793    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4764    5.1226    7.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4356    3.3168    4.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    2.8265    3.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -0.9227   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1402    4.5364    8.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    3.4563    4.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6652    5.1909    9.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.9157   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    0.0625   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    1.8388    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.2093    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.4291    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    1.3311    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    0.2850    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -0.7067    2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    0.7777    4.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.0952    4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.0841    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.4956    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8108    3.0295    8.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    3.5470    7.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123    5.5271    7.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5704    5.4995    6.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9440    2.5583    5.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149    1.7113    6.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    3.2016    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    3.1355    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.6733    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -2.4531    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7320    6.1865    7.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9086    4.6457    6.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9100    4.2874    4.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922    2.6549    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    2.2998    2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.0758   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -1.5659   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2244    4.6719    8.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9699    3.4556    8.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    4.0060    5.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8330    6.2721    9.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2113    4.7820   10.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6001    5.0119    9.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.7057    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.9564   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.4209   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5364425

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-octadec-10-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-10-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-10-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-10-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-10-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-10-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-18H2,1-2H3/b10-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
HHZIOLLKZWLCOX-MDZDMXLPSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC=CCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC/C=C/CCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC_ID_842
 OpenBabel04122607053D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.9339    0.0624    0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    0.0691   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    1.3099   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.2762   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.3856   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -2.4601   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.4619   -2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -2.3981   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.5704   -4.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.2929   -2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.8479   -4.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.4389   -3.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    1.9655   -5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946   -4.8380   -3.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.8194   -5.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -5.0488   -3.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.6709   -7.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -4.8533   -4.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    1.9078   -8.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -5.8488   -5.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    0.2002   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.4528   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.1797   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -1.2212   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.5237   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    2.4204   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    1.2060   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -3.3805   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -2.5423    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    0.6605   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.5780   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -3.2873   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -1.5491   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -0.3042   -4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.5039   -4.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -2.2344   -3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -1.3436   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.8934   -5.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.7232   -4.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.2679   -4.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.4076   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    2.9205   -5.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    2.0281   -4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -5.5778   -4.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -5.0561   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864    0.9787   -5.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -0.1316   -5.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -6.0634   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -4.3725   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.1458    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -0.1841   -7.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    0.4359   -7.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -4.9725   -4.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -3.8323   -5.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    2.1811   -8.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    1.7206   -9.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527    2.7637   -7.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -6.8770   -5.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -5.7147   -6.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -5.7132   -6.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
85611

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonadecan-10-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
10-nonadecanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
nonadecan-10-ol

>  <PUBCHEM_IUPAC_NAME>
nonadecan-10-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonadecan-10-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nonadecan-10-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H40O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ACMBVSPXQQUNOF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.6

>  <PUBCHEM_EXACT_MASS>
284.307915895

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H40O

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(CCCCCCCCC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(CCCCCCCCC)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.307915895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC_ID_841
 OpenBabel04122607053D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.3598    0.1641   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -1.2119   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    0.3884    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.4645   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    1.7275    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -2.8082    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    2.9426    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.2355   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -2.8005    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    2.7396    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -3.9706    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    2.5524    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -5.3496    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    3.7187    4.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -5.5287    2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    5.0938    3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -5.3877    2.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    5.2184    3.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   -6.4229    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    5.0428    4.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.1870   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -1.2098   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -1.3151   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.1377    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -0.3295    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -3.3204   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -2.3957    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    1.5792    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.9627    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -3.7874    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -2.1360    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    3.7763    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.2797    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.8084    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -1.8616    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    3.6030    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    1.8820    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    2.1758   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.9399   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.4107   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -3.8297    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -3.9504   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    2.3913    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.6334    3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -6.1143    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -5.5426    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    3.5043    5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    3.7612    4.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -6.5239    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -4.8182    3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    5.8484    4.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    5.3535    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -5.5088    3.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -4.3808    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    6.2140    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    4.4984    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -7.4358    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -6.3594    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -6.2644    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    5.7384    5.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777    5.2362    4.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    4.0233    4.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
530070

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10-methylnonadecane

>  <PUBCHEM_IUPAC_CAS_NAME>
10-methylnonadecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
10-methylnonadecane

>  <PUBCHEM_IUPAC_NAME>
10-methylnonadecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-methylnonadecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-methylnonadecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H42/c1-4-6-8-10-12-14-16-18-20(3)19-17-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MIKKTERVKUURCM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
10.8

>  <PUBCHEM_EXACT_MASS>
282.328651340

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H42

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(C)CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(C)CCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.328651340

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 840-10-bromoundecanoic acid (543401)
 OpenBabel04122607053D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -7.1670   -1.0957    0.1233 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.6670    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -1.2943   -0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    0.4305    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.4643    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.3155   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    0.3380    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.5625    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -0.5627    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.2324   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    0.1958    0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4806    0.6071    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335    1.3048   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -0.1409   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    1.2536   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.8857    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.2698    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -0.9356   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -0.7297   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.1676    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.1260   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    0.8289    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.4188   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    0.9618    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.0466   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035   -1.3699    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -1.1074    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -0.6191   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    0.5909    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    1.4920   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    0.9338    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107    2.1173   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    0.9334   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    1.7422   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    0.2103   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  1  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
543401

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
638
33
515
162
87
417
80
648
381
659
5
27
480
561
226
6
86
47
643
314
657
3
66
687
566
353
625
211
9
443
32
155
132
673
308
29
192
374
573
60
669
282
668
83
662
49
19
158
230
100
196
204
188
2
410
37
129
85
17
118
467
71
39
666
241
228
36
652
64
53
592
131
119
35
74
514
500
255
99
147
160
447
324
247
169
82
556
166
69
369
157
640
7
363
159
154
550
456
92
170
641
531
548
24
639
365
122
599
655
58
328
469
684
613
173
250
145
249
438
439
284
306
427
307
368
150
161
254
212
466
344
331

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
11 0.23
12 0.06
14 0.66
2 -0.65
3 -0.57
35 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 11 13 hydrophobe
3 2 3 14 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00084AA900000001

>  <PUBCHEM_MMFF94_ENERGY>
4.9484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.36

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343304782461167737
12091667 2 18040435495506660801
13533116 47 14189304712289994790
1420 363 18060423516660117287
14251718 22 18409166610700434113
14251764 18 17988927786191581859
14251764 46 17530683221160667283
15716309 27 18130788984416180871
15778101 99 18336828581785922981
17834076 25 17095241423530711145
20281389 69 18408321098938276665
20621476 8 17676203529357217725
21150785 3 14345792773664967691
220451 1 14333128563906870645
22224240 67 16008746939780752928
23035841 295 18413108368539541611
23218964 4 18411136926514944356
23402539 116 18343015606069927693
23521765 1 18341895203230580745
3014965 18 18340484452999085902
33684 2 18333167271386911115
3545911 37 18342175574880913187
42788 4 18408604768737902761
4463277 17 18333731316710233500
59755656 215 18334014956292620942
8209 1 18410575097553262056

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.32
21.76
1.09
0.68
4.24
0.01
0.02
1.92
1.02
-0.85
0.12
-0.26
-0.03
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.057

>  <PUBCHEM_SHAPE_VOLUME>
184.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 839- 10,13-Octadecadienoic acid, methyl ester (5365678)
 OpenBabel04122607053D

 55 54  0  0  0  0  0  0  0  0999 V2000
    1.2481    2.7351    1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    1.3465    2.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -2.2039   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -1.4422   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -2.5786   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.0678   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -3.4127   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    0.6771   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -3.8458    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    2.0479    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.6831    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    1.9788    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -2.3823    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    2.4268   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.2210    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    1.8566   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    1.3810   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -0.3352    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    0.9582    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    1.9886   -3.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.7759    2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -1.6059   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -3.1223   -2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -2.0602   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.3020   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.6608   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -3.1420   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    0.5435   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -0.1974   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.8467    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -4.3099   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.0689    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    0.8068   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -4.4612    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -4.4810    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    2.6721   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    2.5617    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.0197    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -3.0558    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    3.0227   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    3.1229   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.6077    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -0.6497    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    1.3281   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    2.6873   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    0.6981   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.7750   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.7817   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    1.4073    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    2.5711   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.2005   -3.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    2.6486   -3.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    3.3669    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    3.2564    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    1.7655    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365678

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
102
30
91
22
1
38
80
92
111
57
41
9
59
67
20
45
62
19
37
56
99
33
13
28
5
96
50
31
73
44
114
52
110
107
15
18
115
69
51
109
16
32
84
119
87
108
55
8
79
42
81
97
12
88
94
74
24
113
118
61
17
85
49
4
83
100
104
86
36
101
98
120
65
90
117
112
72
76
75
93
54
103
105
70
63
64
121
77
11
89
35
43
95
53
40
25
60
82
3
58
29
47
23
106
71
46
78
14
66
48
27
39
34
21
26
10
68
116
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.06
11 -0.29
12 0.66
13 -0.29
15 0.28
16 0.14
18 -0.29
19 -0.29
2 -0.57
21 0.28
38 0.15
39 0.15
48 0.15
49 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
4 14 16 17 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DFAE00000002

>  <PUBCHEM_MMFF94_ENERGY>
4.585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
11427363 43 15518961397717022571
12100795 323 17837776994581167377
13402501 40 18341345481776613331
13422730 73 17975377310412101157
13615921 28 17474941035074824503
14251757 17 18265343823686957744
14251764 3 18336808879752350519
17921350 177 18336535123190729712
19026451 147 17840283550833572295
19930381 70 17988649541172813359
21315764 21 16524148229285652677
238 59 18201990015202482871
2803657 2 16749881208936674187
3187 122 17687190102834990587
35225 105 17464491585838801876
3524813 1 18264508237868456319
4742675 86 16336365339975762624
5283178 26 18268439116539130681

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
6.6
5.18
2.82
1.28
3.01
-1.05
-2.82
-0.1
-0.54
1.06
0.04
-1.68
3.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
777.935

>  <PUBCHEM_SHAPE_VOLUME>
263.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 838-1,E-8,Z-10-pentadecatriene (5365582)
 OpenBabel04122607053D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -3.1143   -0.5355    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.7005   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -1.4650   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    1.6286   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -2.7586   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.0689    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    1.5588   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    2.1450    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.5333   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    2.2740    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -2.5162    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.9648   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -2.0193   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.4564    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -2.9691    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.2266    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.0983    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.3870   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.2577    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -0.9285   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -1.7381   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.4940   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.1303   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -3.3287    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -3.3795   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -0.0637    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -0.4631    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.6976   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    2.0811   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    2.6997    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -0.0177   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.3882   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    2.6667    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -1.9659    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    1.4044   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -2.2006    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558   -2.5705   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -2.4247   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    2.9912    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.7714    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -3.5387    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365582

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
39
1
85
11
107
52
58
98
30
47
25
92
84
75
5
93
53
10
32
33
16
116
24
17
95
99
101
37
38
123
106
71
81
8
63
118
2
18
70
64
77
120
72
57
119
79
94
15
87
68
23
48
12
113
46
122
59
7
60
54
82
36
40
22
102
9
89
31
104
4
44
67
74
110
49
78
65
69
108
50
80
86
21
121
105
42
114
88
19
111
28
91
112
45
97
51
103
73
61
14
115
35
27
13
6
76
43
100
117
34
124
56
55
90
41
26
109
66
83
96
62
29
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.29
11 -0.29
12 -0.15
14 -0.15
15 -0.3
30 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 0.14
40 0.15
41 0.15
5 0.14
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 15 hydrophobe
4 6 7 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DF4E00000003

>  <PUBCHEM_MMFF94_ENERGY>
3.7848

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 18335412526182146829
11458722 379 18337676286999794358
1420 336 18337951298008559034
14251705 54 16604910132842016355
14251740 79 18193011322268587222
14251745 187 18268141144503111952
14251757 5 18264793046293845910
14916288 52 18342178907543472054
14931854 50 18265616476969927406
15415430 2 18336265733882510067
19930381 70 17986679173175579015
20397935 3 18191604140299340284
21141583 151 18342178813191308778
22802520 49 18122906696476608059
23559900 14 18341608244409477352
5282940 2 17469615009725238898
58250162 1 18193540195634795826
598444 67 18409168844078166389
8809292 202 18411420647881123596
9709674 26 18268987764130065340

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.78
4.27
1.14
3.24
1.49
-0.05
1.12
2.62
-0.09
-1.17
0.28
0.16
1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.082

>  <PUBCHEM_SHAPE_VOLUME>
193.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 837-1,E-11,Z-13-octadecatriene (5365585)
 OpenBabel04122607053D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -0.9263   -2.3596   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -2.5924   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.6621   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -1.6565   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -2.4902   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -1.8649   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -1.0596   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.9672    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -0.0911    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -1.1965    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    2.7005   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    3.3387   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.9822    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    3.0093   -1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    2.9602    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.8882    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.3080   -2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.2468    2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.3220   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -2.9976   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -3.6361   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -2.4386   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -2.0314    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -3.6994    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.6163   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -1.8409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -2.8377    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -3.1502   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -1.6646   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -2.9160   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -1.0661   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -0.7288   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.0825    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -1.1618    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -0.2984    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -2.1953    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.6126   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    3.0223    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    4.4307   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    3.1259   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.1442   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    2.7121   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    4.0919   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    3.5882    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    1.6831    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.2208   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.5708   -3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    2.6000   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -0.4749    3.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.7660    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  2  0  0  0  0
  9 35  1  0  0  0  0
 10 18  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365585

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
73
29
21
101
28
6
62
61
49
51
41
10
16
22
42
65
57
106
107
5
38
67
31
53
36
11
103
48
3
23
44
7
94
92
96
109
33
50
39
54
52
24
37
75
1
46
25
47
99
104
89
55
105
26
60
34
19
83
79
2
77
100
70
88
110
66
40
8
15
58
80
20
76
85
14
81
84
9
71
102
74
64
78
18
27
68
69
90
98
97
108
72
43
30
59
93
17
56
86
13
63
35
32
12
91
95
45
87
82

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.29
12 0.14
13 -0.15
15 -0.29
16 -0.15
18 -0.3
35 0.15
36 0.15
41 0.15
44 0.15
45 0.15
49 0.15
50 0.15
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 18 hydrophobe
4 11 12 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DF5100000004

>  <PUBCHEM_MMFF94_ENERGY>
3.605

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 12378624272931252388
14251740 79 17472732550344384732
20765182 5 18125149696614862904
21795232 40 12296275886102840105
3187 122 18411413986829992035
35225 105 17471241281779638026
3524813 1 17045437669839853539
474144 1 18117558650597314660
4742675 86 16407818039699567010
5282940 2 18118423931904622996
57091435 65 17980194511097171498
58250162 1 18056204819451492404
81228 2 18266158562040873902

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
6.01
5.14
2.24
0.51
2.8
0.48
-3.14
2.06
-0.77
-2
2.32
0.86
-2.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.553

>  <PUBCHEM_SHAPE_VOLUME>
232.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 836-1,8-dihydroxyanthraquinone (2950)
 OpenBabel04122607053D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0004   -2.3654   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.9787   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -2.4514    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -2.4516   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.3917    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.3919    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.0047    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.0045    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.1410    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.7540    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.0899    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.0902   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    1.7029   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.7028    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -0.3901   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.3905   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.0032   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.0030    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    2.7893   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.7891    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.9159   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -0.9254   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.5458   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    1.5454    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.7279    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2950

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.4
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
3 -0.53
4 -0.53
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 6 7 8 9 10 rings
6 5 7 11 13 15 17 rings
6 6 8 12 14 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
14

>  <PUBCHEM_CONFORMER_ID>
00000B8600000001

>  <PUBCHEM_MMFF94_ENERGY>
57.352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15744444492888268992
10608611 8 18410853261105211552
10616163 171 18411703226580117750
10863032 1 18413388739213609481
10967382 1 18410856538164953095
11132069 177 18410849971244561584
11471102 20 18410569574267667012
12382932 28 18412262843712562560
13132413 78 18412265072758599109
13140716 1 18410573942207085842
13221675 6 18410573989446424930
13897977 150 18411134723202197685
15196674 1 18410573989446509381
15442244 35 18194682570951600970
15536298 74 18343019978256911948
16945 1 18410855455833376388
18186145 218 18341618066292307884
193761 8 17834113039590524964
19591789 44 18410858758663525827
200 152 18059564811549340829
20510252 161 18271807865426708841
21267235 1 18410583880756432418
21501502 16 18410573993746686470
221490 88 18336836389250126386
2334 1 18410855490192932869
23402539 116 18342448270896848870
23463225 33 18409449167682018076
23559900 14 18342174419930258486
238 59 16020813766374292181
2748010 2 18411136939399878852
3312278 4 18411984684361005024
335352 9 18050285860358865461
34934 24 18410847763546767362
5104073 3 18410855460138725282
528886 8 18411695482716913008
53812653 166 18342735256068959752
69090 78 18412541003359467063
7364860 26 18342176618600268070
7832392 63 18412262847938821503
84936 31 15839866188318008454
8809292 202 18334017206733879107
9709674 26 18412267233164241086

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.24
2.73
0.6
0
0.19
0
0.19
0
0
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
791.33

>  <PUBCHEM_SHAPE_VOLUME>
177.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 835-1,8-Diazabicyclo [5.4.0]undec-7-ene (81184)
 OpenBabel04122607053D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.2661    0.6851   -0.3671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.4050   -0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    1.4107   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    1.2943    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -0.7045   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.0190    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.4958   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.5146   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.2734    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    0.6925    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.6619    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    2.4731   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    1.0571   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    1.4291    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    2.1111    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.0186    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.1001   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.7795   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.4158    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -2.5788   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.2876   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.2222    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -2.1323    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    1.2371    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    0.5479    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -1.2551    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -0.5477   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81184

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.79
11 0.25
2 -0.7
3 0.37
5 0.44
7 0.37
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 5 cation
6 1 2 5 7 10 11 rings
7 1 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00013D2000000001

>  <PUBCHEM_MMFF94_ENERGY>
15.1149

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.237

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18333730182653939331
12382932 28 18340762646356739656
12423570 1 9692744746101275825
12524768 44 18267585702084192455
12696612 119 18408609149456806124
15775835 57 18271533099178118072
16945 1 18410291402125938702
17990270 104 18338800013779766122
18185500 45 17834388304197357150
19973954 147 18341334392223646435
21040471 1 18269002040516811820
23463225 33 18335136479933230808
23552423 10 18260832660527181325
241688 4 18189614951760376744
2748010 2 18050004389677069996
369184 2 18113612357299363227
5084963 1 18411980282040476248
528862 383 18115023133849814304
66348 1 17978511167242614320

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.83
1.84
0.81
0.36
0.03
-0.01
0
-0.93
-0.2
0.15
-0.06
0.05
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.07

>  <PUBCHEM_SHAPE_VOLUME>
123.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_834-1,8-cineole_CID_6857383
 OpenBabel04122607053D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.1382    0.0285   -1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.7436    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.0258    1.1295 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9860   -0.4995   -0.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997    0.2884   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.5297    0.6350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2318    0.8112    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -1.5032    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -1.8059    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -0.7697   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.5598   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.7626   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.1839    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.1297    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.8776    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.5300    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.1738    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -1.7061    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -2.2954    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -2.5109   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -1.5027   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    0.1380   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -1.1509   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -0.2775   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -1.6226   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -0.4416   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    2.0533    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.4373   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    1.9452   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    2.3401    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6857383

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.68
30 0.4
4 0.28
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
3 5 11 12 hydrophobe
8 1 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0068A2A700000001

>  <PUBCHEM_MMFF94_ENERGY>
44.8804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17972028403851781230
12423570 1 7921685805872213450
13024252 1 12398870057491249910
137420 1 12192331028597818931
14128692 85 16630524016388491310
14817 1 17247486563717260139
15557651 10 17976285459503224701
16945 1 18410007702461897599
19837323 101 17461473288907763364
21040471 1 17603587400281057671
23211744 25 18262242109990838175
369184 2 18049757081587484430
5084963 1 18200299022153583768
528886 8 17170695279905900191
535629 181 17554917389381495662

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.54
1.73
1.51
0.31
0.13
-0.16
0.24
1.13
-0.11
-0.22
-0.09
-0.12
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
489.196

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 833-1,6-Octadien-3-ol,3,7-dimethyl (67179)
 OpenBabel04122607053D

 29 28  0  0  1  0  0  0  0  0999 V2000
    2.4666    1.2851   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.4499   -0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3524    0.3018   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.6947    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.2123    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.8880   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.8188   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -0.0998    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -0.2727   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    0.9860    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -1.4612    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    1.2911   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.0008   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.4201    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.6923    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    2.1857    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    0.6620    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.4296    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -1.4311   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -1.5786   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    1.3808   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.6485   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -0.5215    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -1.0772   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    0.6982    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.2312    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    1.9130    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -2.4268    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -0.9993    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67179

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
31
21
27
14
35
6
9
33
29
4
24
10
11
17
20
19
28
36
12
25
8
16
15
7
22
13
18
3
1
32
34
23
30
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.42
20 0.15
21 0.4
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 8 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001066B00000002

>  <PUBCHEM_MMFF94_ENERGY>
16.5153

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411983529178183394
11062470 55 11312054353195186999
12162725 195 17918275350739085097
12932764 1 18059582450426111279
13296908 3 16298393478276887553
14144814 61 18201725054506855235
14251717 144 18336541621091645839
14325111 11 18334015025280772279
14344429 50 17918273177612305272
15775835 57 18343030986126463305
17802600 8 18272924995294903041
18186145 218 18334862705706450319
18511873 20 18337955588691482714
19107657 47 18114179709884250765
20279233 1 16009029514116129681
20339313 130 18041288685884795204
20559304 39 18060139829748869002
20645477 70 17967810531171654679
20715346 28 16660655089002397579
20871998 22 18191864518729553846
212847 35 18413110533218999913
23048698 100 18333452053746863457
23380061 81 17967820456803684965
23402539 116 17417517048119141453
23557571 272 15554445180687475475
3248919 1 18114459071410140675
522135 26 17967251987907030479
5374978 207 17917989503770581795
57812782 119 17847057770715693703
8030462 33 18343027730409156653

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.93
1.37
1.06
4.37
0.15
0.02
-0.88
-0.24
-0.79
-0.24
-0.42
0.26
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.237

>  <PUBCHEM_SHAPE_VOLUME>
139.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_832-1,6-anhydro-beta-D-glucopyranose(11947765)
 OpenBabel04122607053D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.2595   -0.7064   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -1.3063    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    1.8458    1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.9534   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.4490    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    0.4765   -0.9166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1673    1.4612   -0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2108    0.8328    0.3148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0925   -0.6817    0.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2872   -1.2479    0.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2551   -0.1785   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    0.9102   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.3715   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.3948    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.7423    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -2.3168    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    0.4718    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.6038   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    2.3490    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.4922   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.4461   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  1  0  0  0
  8 14  1  0  0  0  0
  9 10  1  6  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11947765

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.56
11 0.28
19 0.4
2 -0.56
20 0.4
21 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
8 1 2 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00B64EF500000001

>  <PUBCHEM_MMFF94_ENERGY>
85.322

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.772

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12378180362391679145
13024252 1 14347782725795590002
16945 1 18117277171267458445
18185500 45 18339069497059924370
21040471 1 18189884495233419525
23552423 10 18113613482554589818
241688 4 17257074979279063371
2748010 2 18335128804441674575
29004967 10 18264764531282689768
369184 2 15696563625371665018
5084963 1 18194389005346461917
68250623 7 18196397856203579486

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.03
2.46
1.75
0.99
0.19
0.18
-0.03
-0.44
-0.16
0.15
0.34
-0.05
0.18
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.097

>  <PUBCHEM_SHAPE_VOLUME>
109.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_831_(545707)
 OpenBabel04122607053D

 17 19  0  0  1  0  0  0  0  0999 V2000
   -2.0103    0.3676    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.1551    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.5341   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    0.9537   -0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3568   -0.4781   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3396    1.1802    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5014   -1.5640   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.9822    0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5422    0.9017   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    1.6978   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.7656   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    2.1718    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -2.0430    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.3174   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -1.7247    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.3049   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.2612   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6  4  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
545707

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.3
10 0.1
11 0.1
2 -0.56
3 -0.56
4 -0.05
5 -0.05
6 0.38
7 0.09
8 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
9 1 2 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000853AB00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.9974

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10971019763304351216
13024252 1 16735826581680139132
137420 1 11401737217183570554
16945 1 18335424560200371196
18185500 45 18194394485740633871
21040471 1 18410847789453786165
24536 1 18199168758628403781
29004967 10 18115878403340136896
5084963 1 18343013368202036215

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
1.95
1.45
0.93
0.2
0.21
0.11
-0.19
-0.3
0.02
-0.02
-0.12
-0.01
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.928

>  <PUBCHEM_SHAPE_VOLUME>
90.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_830__CID_92862)
 OpenBabel04122607053D

 55 54  0  0  1  0  0  0  0  0999 V2000
   -4.6408    0.8913    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    0.0344    0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3596   -1.0128    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -0.4172    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -3.2022    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.1507    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.5031    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -2.9009   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692   -0.6690   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    0.8392   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -0.8523    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.6583    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    0.4329    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.8106   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    1.6886   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -1.1693   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    1.9563   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    2.1628   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.7772    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    3.5660    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    2.9976   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -1.5520    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -1.7590   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    0.2041   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    0.2500    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -3.3426    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -4.1612    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -1.7793    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -2.8501   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935   -3.7478    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -1.2462    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    0.0608   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960   -1.3499   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    0.2758   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.3897    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.5823    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    0.3211    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -2.7255   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -1.3184   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -1.1580   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    1.5942   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    2.5456    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    0.3391    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -2.2296   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -0.9221   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -0.5894   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.4041   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    2.8008   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    2.6335   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    3.4779    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    4.6253    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    3.2348    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    2.4111   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    4.0530   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    2.7002    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  3  0  0  0
  6 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  3  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92862

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
20
11
108
127
165
262
182
52
189
22
98
145
180
99
207
166
225
47
153
192
251
26
29
61
12
112
255
208
78
147
194
141
9
111
28
206
142
55
167
163
62
157
258
75
72
31
94
105
195
144
34
121
77
146
222
230
232
228
191
135
244
44
219
42
238
175
250
10
254
40
193
212
181
84
133
81
80
218
150
173
231
82
217
125
242
54
226
198
59
247
216
158
260
132
197
45
201
204
39
19
38
67
235
179
97
152
91
50
124
13
5
220
32
224
120
159
60
14
134
106
25
161
92
156
187
243
83
202
151
100
137
221
256
2
183
114
129
170
113
176
4
259
174
102
74
128
122
24
43
140
246
154
104
160
37
23
119
252
85
123
27
53
57
89
164
249
211
96
257
65
30
51
136
234
8
149
143
64
48
103
196
155
227
71
95
240
107
203
117
69
215
185
245
115
239
171
223
15
36
21
177
148
200
110
178
162
116
253
76
199
213
233
186
264
169
139
237
18
90
68
126
168
172
58
3
210
261
190
49
248
79
241
87
205
56
7
16
214
130
131
236
109
138
35
263
70
118
209
17
229
6
46
184
66
41
63
101
88
93
33
188
73

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.29
11 -0.28
12 -0.29
13 0.14
14 0.14
15 0.14
16 0.14
17 -0.29
18 -0.3
19 -0.28
2 0.42
20 0.14
21 0.14
28 0.15
34 0.15
35 0.15
4 0.14
43 0.4
47 0.15
48 0.15
49 0.15
5 0.14
6 -0.28
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 16 hydrophobe
1 18 hydrophobe
3 19 20 21 hydrophobe
4 11 13 15 17 hydrophobe
4 5 6 8 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016ABE00000001

>  <PUBCHEM_MMFF94_ENERGY>
27.0207

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.647

>  <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 17901662992463750708
12769317 202 18335130956257459834
13075007 39 17750820885222593241
13402501 40 18333446538761234580
13583140 156 18334022700372201363
14178342 30 17544465814416769304
14251757 17 18115581531106558717
14251764 38 18334859402908599229
15081414 286 18341621382397262096
15238133 3 18040152903807168490
16067690 210 15430324564160175389
16760501 71 18266468616341921481
17093844 170 18410005546947757288
1768 85 18196101151684339985
19930381 70 18409164385706940691
20567600 299 18341885251913136529
20621476 13 18410291402505714306
21475661 188 18187077356090469110
21860390 5 18271533026475008198
23227448 37 18339641260418814159
3014063 31 18337674092603828372
3298306 158 18408879646560652357
474 4 18410856576941556491
508706 21 18040427785740009245
574716 61 18059278938093589815

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
10.91
4.36
1.2
9.8
1.6
0.14
1.95
0.93
-3.52
-0.37
0.16
0.16
1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
810.232

>  <PUBCHEM_SHAPE_VOLUME>
263.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 829-1,4-Phthalazinedione, 2,3-dihydro-6-nitro (3543259)
 OpenBabel04122607053D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.0907   -2.8156   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    2.2620    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    0.8435   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.3033    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -1.2801    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.0247    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.1027    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4753   -0.5480    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    0.7797   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -0.8418    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    1.8169   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.6452   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.0949   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.5208   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.8806    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    2.8588   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.3519   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.9791    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    0.1631    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3543259

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 0.54
13 0.13
14 0.54
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.37
3 -0.52
4 -0.52
5 -0.43
6 -0.43
7 0.91
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 8 9 12 14 rings
6 8 9 10 11 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
003610DB00000001

>  <PUBCHEM_MMFF94_ENERGY>
45.6229

>  <PUBCHEM_FEATURE_SELFOVERLAP>
47.33

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341608243929215088
10967382 1 18122624946606113830
11132069 177 18410849932843050504
12032990 46 18410580578042450954
13140716 1 18050573133768454419
13380535 76 18341328886139097463
14144814 61 18410011039704045826
14325111 11 18410573951024087680
15442244 35 18409728426845825256
15669948 3 18411132576082644014
16945 1 18338799038779920421
17804303 29 18341619243176637388
193761 8 18050287264845124645
20510252 161 18272090478611808073
20645476 183 17969246497889588918
20871998 184 18272655692012916303
21267235 1 18409739456200885834
21501502 16 18266744768909724516
2334 1 18338797806113854411
23402539 116 18270953635602892967
23463225 33 18336264561620214758
23552423 10 17973443496659547084
23559900 14 18270961242443556982
2748010 2 18266747874413568807
43471831 8 18262798441489775611
528886 8 18338792295755300777
54173680 148 18337392763381952547
6333449 129 18411697681808792117
69090 78 18342453751159151783
7364860 26 18052820539889020560
8809292 202 18262801907306616475
9709674 26 18342179968659181806

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.27
5.39
2.36
0.57
3.56
0.48
0
-0.12
0
-1.23
0
-0.01
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.55

>  <PUBCHEM_SHAPE_VOLUME>
144.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 828-1,4-Phthalazinedione (283593)
 OpenBabel04122607053D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.0700    2.5992    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -2.5993    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.6234   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.6238   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.6911    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.6911    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.3974    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -1.3972   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    1.3716    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -1.3717    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.6978   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.6974   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    2.4834    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -2.4832   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941    1.2400   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.2394   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
283593

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 -0.21
4 -0.21
5 0.09
6 0.09
7 -0.15
8 -0.15
9 0.69

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 6 9 10 rings
6 5 6 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000453C900000001

>  <PUBCHEM_MMFF94_ENERGY>
42.0669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
32.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797947710449734
11206711 2 18337954480600353228
12524768 44 18341619251645363254
16945 1 18410856564187944966
18185500 45 18194402427145661678
193761 8 18410855460471027174
20871998 184 18200879581415117494
21040471 1 18266459806746422144
2334 1 17978228592954683938
23552423 10 18116715303777690510
23559900 14 17767410072604534030
241688 4 18194401314754296680
2748010 2 18051692436557810444
5084963 1 18059007263931411792
528886 8 18339637970431102178
66348 1 18265614273461442276

>  <PUBCHEM_SHAPE_MULTIPOLES>
225.25
3.27
2.4
0.59
1.02
0
0
0
0
-0.88
0
0.05
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
501.062

>  <PUBCHEM_SHAPE_VOLUME>
120

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 827_CID_572172
 OpenBabel04122607053D

 34 36  0  0  1  0  0  0  0  0999 V2000
    1.0955    0.6288   -1.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -0.6377   -1.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.0013    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    0.7787    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2591   -0.7762    0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1521    1.0721   -0.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1520   -1.0729   -0.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3880    1.4967   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -1.4977   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.0056    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -0.0004   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.2872    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -1.2857    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.0002   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.1329    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.1251    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    2.1056   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -2.1058   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.2174   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    2.5720   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.5729   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.2235   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -0.8787    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.8924    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.0065    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -0.8861    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -0.0033   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.8870    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    2.1235    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.3314    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.3265    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -2.1227    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.0011    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.0017   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  6  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  4  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
572172

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.25
2 -0.25
6 0.25
7 0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 10 11 hydrophobe
7 1 2 3 4 5 6 7 rings
7 4 5 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008BB0C00000001

>  <PUBCHEM_MMFF94_ENERGY>
53.0263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.232

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16559031597228854048
107287 299 17275389810814165004
12119455 92 16845278454572882506
12138202 97 18272082760444456493
12326174 3 15841280254950304430
12423570 1 11131962641941481702
13538477 17 17967534609798251835
13581323 91 18408321090253000323
13839132 238 18129944451378675921
14993402 34 17676209061153814534
15219456 202 17917997144179778102
15775835 57 18260270707343971161
15852999 172 18122323715191278957
16945 1 18338498803312116944
18175812 5 17703784859817231594
20201158 50 17988927756026538559
20653091 64 17531528809863412746
22802520 49 17985851262410160039
232386 152 18334295396144854691
23380061 330 18412820296413708961
23402539 116 18272357698998004743
23419403 2 16610472420390744661
23557571 272 18060140989849267063
23559900 14 18271248201882664166
2748010 2 18122909729034664239
5084963 1 18060142089023031562
53812653 166 18202283563247782315
77492 1 17676205770934448800

>  <PUBCHEM_SHAPE_MULTIPOLES>
278.15
4.81
1.49
1.25
1.07
0
0.09
0
0.65
0.89
-0.07
-0.89
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
589.944

>  <PUBCHEM_SHAPE_VOLUME>
157.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 826-1,4-Diethylbenzene (7734)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3949    0.0003   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.0002   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.0000   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.0002   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.2083   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.2082   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -1.2078   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.2078   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.0006    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -0.0008    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.8740   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.8743   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.8746   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -0.8736   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.1562   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    2.1560   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.1556   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -2.1557   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.8849    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.0007    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -0.8864    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.8868    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -0.0009    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.8844    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7734

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 0.14
4 0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 9 hydrophobe
6 1 2 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001E3600000001

>  <PUBCHEM_MMFF94_ENERGY>
17.7252

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410013234242397477
10857977 72 18334859411360870313
11062470 55 15267345123599820235
11769659 78 15719106976510243835
12032990 46 18335428936819817414
124424 183 17603856793847022213
14325111 11 18412262830722055164
15310529 11 16732982041829956916
16945 1 18410855464423129358
20653085 51 14620503588631364018
21040471 1 18412548742400021718
23235685 24 18341892995638489726
23402655 69 18195508313507712821
23552423 10 17826513567670341540
2748010 2 18122624942242529781
29004967 10 18261119551747776445
369184 2 18341597218800478430

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.27
1.2
0.94
0
0
-0.27
0
-2.08
0
0.16
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.829

>  <PUBCHEM_SHAPE_VOLUME>
116.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 825-1,4-Benzenediol, 2,6-bis(1,1-dimethylethy) (87263)
 OpenBabel04122607053D

113115  0  0  0  0  0  0  0  0999 V2000
    0.1213   -0.1985    0.2378 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -0.1407    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.9431    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -1.5778    0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -2.5384   -0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    6.3015   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -3.3210   -0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.0736   -1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -3.7598   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    4.8111   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   -0.8203   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -0.1606    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    5.2064    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -4.9540    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -2.5091   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    4.2063   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -1.6812   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -0.7776    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    4.3964    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -3.6578    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -1.9461   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    4.9780   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762   -2.8900   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -1.9035   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.8528    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -1.2401   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.1719    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    3.0429    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -3.2168    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.7350    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    2.2710    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.0080    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -4.1897   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832   -4.9409   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -3.6736   -2.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    3.7522   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    5.9693    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    5.4292   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    0.4525   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833   -0.4137   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -1.5358   -2.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908    1.1317    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349    0.2332   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.0681    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    6.4212    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    5.8104   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    4.3367    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -4.8594    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -5.9607    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -5.6224    2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -2.3072   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    2.2163   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.3123   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    0.7347    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    2.5213    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -3.7564    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -5.1148   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -4.4145   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -3.4429   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -5.8865   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677   -4.8184   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -5.0581    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -4.5996   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -2.8511   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -3.4966   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    4.2127   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    3.3402    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.9364   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    5.6164    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    6.8762    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    6.2910   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    6.2934   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    4.6672   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    5.7478   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    0.2303   -2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.0869   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    1.0790   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378    0.0505    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -1.2480   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6582    0.3208   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383   -0.8353   -3.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658   -2.3414   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -1.9667   -3.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    0.9271    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    1.9042    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    1.5824    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    0.8673   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239   -0.5801   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    0.8272   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402   -1.9684    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -1.3991    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -0.5015    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    6.9238    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    6.0850    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    7.1756    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    6.2774   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    6.5806   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    5.0275   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    3.5162    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    3.9374    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    4.9423    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -4.5114    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -4.1573    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -5.8335    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -6.0248   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -5.7079   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -6.9677    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -5.0090    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -5.8626    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -6.5782    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0225   -2.1456   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    6.6144   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -3.7946   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5111  1  0  0  0  0
  6 22  1  0  0  0  0
  6112  1  0  0  0  0
  7 23  1  0  0  0  0
  7113  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 19  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 20  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 22  2  0  0  0  0
 16 25  1  0  0  0  0
 17 23  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  2  0  0  0  0
 19 22  1  0  0  0  0
 19 28  2  0  0  0  0
 20 23  1  0  0  0  0
 20 29  2  0  0  0  0
 24 30  2  0  0  0  0
 24 51  1  0  0  0  0
 25 31  2  0  0  0  0
 25 52  1  0  0  0  0
 26 32  2  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 45 93  1  0  0  0  0
 45 94  1  0  0  0  0
 45 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 47 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
 48102  1  0  0  0  0
 48103  1  0  0  0  0
 48104  1  0  0  0  0
 49105  1  0  0  0  0
 49106  1  0  0  0  0
 49107  1  0  0  0  0
 50108  1  0  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87263

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
280
233
177
221
216
261
14
143
2
22
255
159
212
268
225
124
257
162
258
165
229
24
163
194
246
277
274
293
286
220
179
272
88
36
29
42
191
240
160
281
184
172
60
196
232
67
169
16
62
64
181
87
93
248
57
136
262
99
74
186
185
211
30
264
21
166
91
247
217
198
271
249
167
61
244
144
48
190
27
208
260
132
283
230
18
285
207
41
227
231
37
125
146
79
150
153
118
138
131
51
15
182
287
12
178
254
174
20
98
83
282
44
205
104
290
78
49
235
50
197
38
199
152
192
71
25
224
242
154
121
5
40
142
81
110
135
147
68
200
222
284
273
23
251
193
209
28
113
86
288
202
102
183
270
94
103
52
256
11
253
219
158
95
213
70
170
245
116
90
32
187
176
151
56
115
276
59
214
128
228
112
47
54
149
195
69
148
171
275
210
13
101
161
31
289
189
263
73
252
188
145
266
100
127
35
269
237
239
141
53
75
226
168
223
66
123
134
180
114
291
76
265
173
34
77
108
130
156
140
206
122
19
133
106
238
6
111
119
4
292
164
139
92
117
7
204
65
215
129
259
234
26
84
39
243
58
33
80
9
43
175
155
45
218
107
8
278
46
10
3
157
109
72
105
236
267
126
201
82
120
203
85
96
17
55
137
63
89
250
241
279

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.51
10 0.14
11 0.14
111 0.45
112 0.45
113 0.45
12 0.14
13 0.14
14 0.14
15 -0.14
16 -0.14
17 -0.14
18 -0.14
19 -0.14
2 -0.35
20 -0.14
21 0.08
22 0.08
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.35
30 0.08
31 0.08
32 0.08
4 -0.35
5 -0.53
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.53
7 -0.53
8 -0.7
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
4 10 36 37 38 hydrophobe
4 11 39 40 41 hydrophobe
4 12 42 43 44 hydrophobe
4 13 45 46 47 hydrophobe
4 14 48 49 50 hydrophobe
4 9 33 34 35 hydrophobe
6 15 18 21 24 27 30 rings
6 16 19 22 25 28 31 rings
6 17 20 23 26 29 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
50

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
000154DF00000001

>  <PUBCHEM_MMFF94_ENERGY>
238.4917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
65.975

>  <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17544471320417299085
11062273 19 18050004686151171917
11445158 3 17978500164006440366
11488393 25 17974855282738212353
11991303 11 17837782131593948069
12857493 111 18267018539633497615
13383665 225 18265350443181068676
140371 6 18410571807608319840
14068700 686 18272084990355623434
15200665 1 17907580229199924865
15276724 80 18129095637234437263
16114785 44 18196376922986699003
18393751 57 17906176144104091248
21772528 278 17981607061396159429
24771750 20 17901954371697752084
4046055 25 18271511053374524357
4461854 278 18051997830936140761
50677037 204 18268142055115975341
613672 6 18411976983548589966

>  <PUBCHEM_SHAPE_MULTIPOLES>
991.74
15.32
13
1.99
14.9
13.11
-0.66
-15.91
0.93
-12.24
1.27
-0.57
-1.2
2.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
2077.363

>  <PUBCHEM_SHAPE_VOLUME>
574.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 824- 1,4,5-trimethylimidazole (573598)
 OpenBabel04122607053D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.0716   -0.2401    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.4217   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    0.6736   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.0794   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -1.4840    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    2.1307    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.0384   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.3826    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.3932    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    2.4394    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.6779   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.4403   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    0.6108    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.6101   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -0.9021    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.9875    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -0.4625   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.9894   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
573598

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
2 -0.57
3 -0.33
4 0.05
5 0.04
6 0.18
7 0.26
8 0.18
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 5 cation
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008C09E00000001

>  <PUBCHEM_MMFF94_ENERGY>
5.672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411140259662806172
21040471 1 18410575110469929382
23552423 10 18045789991820606302
29004967 10 18334303058493033611

>  <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.63
1.78
0.6
0.06
0.49
0
0.08
0
-0.11
0
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.591

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 823-1,3-Dipropyladamantane (600830)
 OpenBabel04122607053D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2738    0.3326    0.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2737    0.3325   -0.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4582    1.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0057   -1.4583   -1.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0001    1.2108   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.5682    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.5685   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -0.5683    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -0.5684   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    1.2143    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    1.2143   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.3688   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    0.3688    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    1.2436    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354    1.2436   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -2.0922    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -2.0923   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    1.8684    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    1.8681   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.0451    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -1.2337    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -1.2375   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    0.0436   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.2372    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.0440    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    0.0447   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -1.2340   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -2.9935    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -2.9936   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    1.8524    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.8879   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.8519   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.8883    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -0.2326   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.3069    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -0.2320    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.3075   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    1.9195   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    1.8477    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376    0.6241   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.9202    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    1.8471   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    0.6242    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
600830

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 16 hydrophobe
6 1 2 3 5 6 8 rings
6 1 2 4 5 7 9 rings
6 1 3 4 6 7 10 rings
6 2 3 4 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00092AFE00000002

>  <PUBCHEM_MMFF94_ENERGY>
42.2027

>  <PUBCHEM_FEATURE_SELFOVERLAP>
42.938

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18058728151883500952
10863032 1 18412544314283756842
10922049 32 18410858762963339138
10948715 1 18410856559639815557
12119455 92 18342176665459630556
12251169 10 15719395044267222985
12423570 1 13559351340078275883
12491281 212 18272651268365185280
12592029 89 18272090448726475542
13024252 1 17386558214853051618
13380536 53 15285357293053041091
13533116 47 15554170264790548798
13571099 52 18333737892352363591
14817 1 9637516169637901414
14911166 2 15770056137707295393
14943859 89 18343020007968294176
15061688 2 18410576184180189325
15375462 478 14129060313603030853
15534591 1 18410568526443216260
15775835 57 18410570690911684513
15906896 17 18192432089455966427
16945 1 18266436802548150407
18721546 61 18057872735741707535
187816 3 15626226827107851668
19010151 120 10231758915543420700
200 152 11527955555973839920
20645477 56 18340485672917458400
21452121 103 18263642857956235441
21524375 3 18410575088963665260
231179 274 18334290925305744749
23175994 123 8862943887744146881
23402539 116 18341607148364226220
23419403 2 17764920923215892730
23558518 356 17902228150061510108
23559900 14 18188510003442749030
25 1 18272368659221826340
2748010 2 18194430894183975679
276578 36 18040435473129802754
293599 30 18410573993942313512
296302 2 18187363199718832785
298252 57 18202844365728280294
347723 3 15769780138840085516
366044 4 18412825797860646260
4340502 62 17967821522657084049
528886 8 17989483021988022837
69090 78 18343299292743824988
7364860 26 18193556666628686067
81539 233 18335981969888625885
9999458 23 17458348554408665252

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6.98
1.81
1.21
0
0.65
0
-5.42
0
0
0
0
0.51
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
689.47

>  <PUBCHEM_SHAPE_VOLUME>
178.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 822-1,3-Cyclopentadiene, 5,5-dimethyl (138124)
 OpenBabel04122607053D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.6617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    0.0000    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    0.0000   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.7195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    2.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -2.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.8853    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8853    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.0000    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.8853   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.8853   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.0000   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -1.3263   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138124

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.28
16 0.15
17 0.15
2 -0.29
3 -0.29
6 -0.15
7 -0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 4 5 hydrophobe
5 1 2 3 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00021B8C00000001

>  <PUBCHEM_MMFF94_ENERGY>
18.0277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10531905691395546840
137420 1 14032304127940616837
16714656 1 18266481891167493621
21040471 1 18194401095943248165
24536 1 18059857298125917857
29004967 10 16056610798240758774
5943 1 15539767030873566212

>  <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.07
1.16
1.07
0.03
0
0
0
0
0.35
0
-0.69
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
292.844

>  <PUBCHEM_SHAPE_VOLUME>
85.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 821-5-Ethyl-1,3-cyclohexadiene (556331)
 OpenBabel04122607053D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.6183   -0.3477   -0.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5180   -1.3942   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -0.5614    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.0785   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -0.9134    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.3493    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    1.3996   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    0.3894    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.4993   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.6835   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.3100    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.3977    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.6003    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.8692   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.6544    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.3994    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.2599   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    0.0762    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.4325    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.7148    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  6  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
556331

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
14 0.15
15 0.15
19 0.15
2 0.14
20 0.15
4 -0.29
5 -0.29
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
6 1 2 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00087D2B00000001

>  <PUBCHEM_MMFF94_ENERGY>
8.4438

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17763169646095002622
20653091 64 18041577921783117745
21040471 1 18197218267945172780
29004967 10 18186519908063922680
5084963 1 17917437582797297691

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.09
1.44
0.8
1.81
0.05
0.02
0.15
-0.77
-0.47
0.13
0.02
-0.03
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.171

>  <PUBCHEM_SHAPE_VOLUME>
96.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 820-Olivetol  (10377)
 OpenBabel04122607053D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0216    2.4213    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -2.3510    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.0702    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.0266   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.0573   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.0150    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -0.0247   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.0672    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -1.2176   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.1978   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    1.2281    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -1.1874    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.0354    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.9679    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.7891    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.8953   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    0.8692   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -0.9361   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.8088   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -0.9219    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.8406    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.9818   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    0.0727    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -0.7902   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -2.1722   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    2.1253   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    0.0663    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    3.1404    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -2.1433    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
2
3
7
13
8
10
12
4
6
11
15
5
9
16
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 -0.15
11 0.08
12 0.08
13 -0.15
2 -0.53
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
5 0.14
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 7 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
0000288900000001

>  <PUBCHEM_MMFF94_ENERGY>
19.2732

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17846494855317150894
10912923 1 17894629267179515512
11132069 177 18336551533933570396
11315181 36 18187079581716887256
12251169 10 18407762525429741100
12500047 106 18338510846358392256
13024252 1 14201398270674794397
13214271 11 18272929418910738524
13296909 8 18410854369296256621
13897977 58 18410015476811684908
14420673 8 18048878494947176034
14445660 50 18334012766301969868
15219456 202 17988650640457626910
16945 1 18338537278262131415
18186145 218 15697999661151895502
19422 9 18114185259040071606
200 152 15864063287045154718
20279233 1 17846782897172276198
20645464 45 17989491813817706847
20645477 56 18340491066895202721
20645477 70 13912587348247009680
20828058 44 18335419058938089122
20871998 184 18272658973684506639
21065199 12 18342736326032560194
21650355 55 18338237171358646363
2297311 6 18271257079421588668
2306618 200 18060425715804653745
23380061 127 18409445903712562442
23402539 116 18341324557492311527
23402655 69 11023838270926712570
23500284 214 18059581217770757465
23557571 272 18201454557556445148
2748010 2 17904226749448649973
3086196 2 18410012182170770599
57265010 4 18408039606823518264
573450 72 18261103063605749746
77779 3 18410855460956330362
90316 7 17968375650220789036

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.32
1.73
0.82
15.7
0.08
-0.06
0.1
2.36
-2.95
0.22
0.25
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.52

>  <PUBCHEM_SHAPE_VOLUME>
151.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 819-Resorcinol (5054)
 OpenBabel04122607053D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3866    1.0334    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    1.0332    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.3531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.3529   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0504   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0418   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.0419    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.7392    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    2.1376   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.5907    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.5972    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.8254    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.9879    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.3937    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5054

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.53
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
000013BE00000001

>  <PUBCHEM_MMFF94_ENERGY>
17.3003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18122631822980656054
18185500 45 17330273870797653963
20096714 4 18410856516737732299
21040471 1 18410574002399931076
23552423 10 18260550082276859334
241688 4 16898774883131238314
29004967 10 17975140837881171387

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.47
1.67
0.59
0
0.45
0
-0.98
0
0
0
0
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.042

>  <PUBCHEM_SHAPE_VOLUME>
87.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 818_CID_102234393
 OpenBabel04122607053D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -5.3847    2.8512   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -2.8187    0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -1.5128   -1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    1.1411   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    1.7849    0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -1.8190    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932    2.8391    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    1.3736    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.6322   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.7737   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -1.0960   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    3.4641    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    3.6752   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.4253   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.0426   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.4843    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -1.7931   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.8492    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.4436    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -3.4413   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -3.1244   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.0035    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -2.2906    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -1.3679    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.9775    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    1.5343   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    1.4278   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    2.0101   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805    0.6877   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    0.8254    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.3328    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    1.1535   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    0.6524   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    4.4897    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    3.4848    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    2.9063    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    4.7249   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    3.6372   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    3.3504   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -4.4817   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -3.9268   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    3.7768   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -3.3549    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.8185    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    0.5429    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -2.3442   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.1004   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.9724    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -2.7894    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    2.7440   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.2205   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.5154   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -0.3709   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    1.0939   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055    0.7757    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 42  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 46  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 48  1  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102234393

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
26
17
31
29
36
28
11
3
32
38
22
21
18
16
23
6
27
13
37
25
5
35
30
14
24
33
12
20
19
15
7
8
9
2
10
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 -0.14
11 0.09
14 0.08
15 0.4
16 0.09
17 0.08
18 0.08
19 0.08
2 -0.17
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 0.08
25 0.28
26 -0.29
27 -0.28
28 0.14
29 0.14
3 -0.53
4 -0.57
40 0.15
41 0.15
42 0.4
43 0.15
46 0.45
47 0.15
48 0.45
49 0.45
5 -0.53
6 -0.53
7 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
3 27 28 29 hydrophobe
3 7 12 13 hydrophobe
6 10 11 14 17 20 21 rings
6 16 18 19 22 23 24 rings
6 2 11 14 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
585

>  <PUBCHEM_CONFORMER_ID>
0617F91900000001

>  <PUBCHEM_MMFF94_ENERGY>
88.8338

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834955648330532079
10670039 82 18410292540799077244
1100329 8 18124870157956200979
11211813 163 18337967722960447052
12107183 9 18121205481722569050
12236239 1 17459178754839740030
12390115 104 18343310244973921801
12788726 201 18341888636858997331
12954195 1 18342464789156413868
13140716 1 18193552269062327011
13540713 5 18262224574093445874
138480 1 16611945268436480379
14790565 3 18266464196008164176
14840074 17 17168147888196300108
15183329 4 18114179783510663910
15196674 1 18409719660443515026
15484559 13 15368340510951368660
16087824 20 18339920516189948551
17844677 252 18270402827522374424
19591789 44 17045138594177321915
21033650 10 16414640341635631089
21267235 1 18120936372051973247
21796203 349 17540845084209973699
22393880 68 18272650177644296688
23536364 44 17846508045072403656
23559900 14 18052809540181993233
23569914 152 16768751144168781900
24771750 20 18128268787079100367
25147074 1 18260820489307380490
283562 15 18411691115653512363
335352 9 18124306117234300878
350125 39 18411978066586359785
4058900 60 18040434399979504858
4258327 124 18040438802378804397
497634 4 18261667160014694149
5104073 3 18335126575564892218
550186 7 18201721764625275629
6034566 193 18337403668325009729
6058803 2 18263346062731726602
7808743 9 18410293596928437304

>  <PUBCHEM_SHAPE_MULTIPOLES>
561.59
13.99
4.55
1.21
16.65
0.91
-0.14
9.34
-3.6
-6.67
0.33
0.89
0.6
-3.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1217.542

>  <PUBCHEM_SHAPE_VOLUME>
307.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 817-1,3,6-Hepatriene, 2,5,5-trimethyl (5320377)
 OpenBabel04122607053D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3635    0.3440    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    1.7898   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    0.3466    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -0.1975    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.5358   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    0.4468   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.0961   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.2531   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.5059    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.6614   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.8787   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106    2.1286   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    2.4929    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.9878    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.6581    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    0.7257    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -1.2233    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.5762   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    1.4715   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.8367   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -1.2820    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.7840    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -2.2189   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -1.6270    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    0.2779   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.6820   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
25 0.15
26 0.15
4 -0.29
5 -0.29
6 -0.15
7 -0.14
8 -0.3
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
3 1 2 3 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00512EB900000001

>  <PUBCHEM_MMFF94_ENERGY>
18.8329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.151

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16200429191112424707
12897270 3 18336539503577095990
12932764 1 18341057332837416864
13024252 1 17240206521510804673
14325111 11 18409446960311323676
15310529 11 18411414003577038910
15775835 57 18341619191610591152
18342897 69 17775280586276006679
20201158 50 17603865632699832714
20279233 1 16081087082605812946
20281407 28 18130781304524123167
20645477 70 18188201014119861478
20653085 51 17023173869590335197
21293036 1 17313660550791815439
21524375 3 17466785979028570365
23552423 10 18189612752837510234
3248919 1 17240770566559463204
369184 2 18411139099837091433
5084963 1 18343861125836892296
8030462 33 18040440962467265670

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.77
1.44
1.02
2.82
0.06
0.33
-1.31
-0.74
-0.27
-0.14
-0.62
0.03
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.672

>  <PUBCHEM_SHAPE_VOLUME>
130.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 816-Phloroglucinol (359)
 OpenBabel04122607053D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5980    0.9195    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -2.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7900   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.4656   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.9059    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.9059   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    1.3715   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -0.4655    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.6176   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    2.4391   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.8215    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.1573    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -2.8519    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    2.6944   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
359

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
15 0.45
2 -0.53
3 -0.53
4 0.08
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0000016700000001

>  <PUBCHEM_MMFF94_ENERGY>
19.3933

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10507144706607273894
16945 1 18266459806519562341
18185500 45 17762902065321702615
21040471 1 18266459986887304128
23552423 10 18339361847162918949
241688 4 17329991296156172696
2748010 2 18337676415774791279
29004967 10 18048319942332429171

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.3
2.3
0.58
1.14
0.78
0
-0.78
0
-1.14
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.538

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 815-1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid (1064)
 OpenBabel04122607053D

 25 25  0  0  1  0  0  0  0  0999 V2000
    1.1050   -0.8551   -1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.9041   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -2.2641   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.6389    1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.0791    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.0017   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -0.1235   -0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550    1.1071   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.0173    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.7259   -0.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1783   -1.3681    0.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0245   -0.1294    0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2955    0.3040    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.6616   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    1.8160    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -0.5222    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -1.9497    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.1696   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.8882    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.4328   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -1.6837   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.4214   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.5036   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.4328    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    1.3683    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  7  1  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  1  0  0  0
 10 18  1  0  0  0  0
 11 12  1  6  0  0  0
 11 19  1  0  0  0  0
 12 20  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1064

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
6
5
12
14
9
10
7
3
1
11
8
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
11 0.28
12 0.28
13 0.66
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 13 anion
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000042800000002

>  <PUBCHEM_MMFF94_ENERGY>
27.8075

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.98

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18410289186086487638
12423570 1 13121963960870354303
12716758 59 18408597046281242010
12932764 1 18407760356866694218
13024252 1 16588019147395192571
13839132 238 18263081033110062300
14817 1 12999271876704862711
15775835 57 18334296426989695025
16945 1 18261383498662265254
20511035 2 17607240953013902739
20645464 45 18342462517029030366
20653085 51 16271937003461244064
20871998 184 18335430105140599191
21040471 1 18114738218387924413
241688 4 18044657748368068641
2748010 2 18043813078556255015
369184 2 18335412504258858858
5084963 1 18339641256139021392
54338 74 17825939596651503307

>  <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.58
1.7
1.22
1.95
0.2
-0.16
-0.78
-0.38
-1.09
0.32
-0.02
-0.03
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.231

>  <PUBCHEM_SHAPE_VOLUME>
132.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 814-Benzene, (1,3,3-trimethylnonyl)- (569261)
 OpenBabel04122607053D

 48 48  0  0  1  0  0  0  0  0999 V2000
   -0.8754   -2.1303   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.4662   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.2179    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.2106   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5274   -1.8665    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -2.5880    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -3.4031   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -0.8729    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.9778   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.2099   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -0.3915   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    0.6046   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.1932   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    1.8166    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.0042   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    2.2863   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    2.9098    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    3.1446    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -2.2260   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.2589   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.3730    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.8843   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -0.5041    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -2.7407    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -2.2029    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -1.7339    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -3.1495    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -3.2468    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -4.0333   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -4.0268   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -3.1425   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -0.0086    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -1.3543    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    1.0571   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -0.6150   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    0.5087   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.2646   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    0.0983   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.5038    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    0.1658    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    0.5916   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.6430    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    1.7148   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    1.4785   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    0.1307   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    2.4780   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    3.5789    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    3.9975    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
569261

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
21
28
46
16
12
11
57
50
52
69
68
23
3
13
43
32
58
17
33
67
63
61
42
7
40
70
9
6
48
44
45
55
2
26
31
5
8
41
53
60
38
18
49
15
36
56
10
22
39
35
64
47
30
20
66
34
29
24
65
25
51
19
4
37
14
59
27
54

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 -0.15
4 0.14
41 0.15
42 0.15
46 0.15
47 0.15
48 0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 15 hydrophobe
3 1 6 7 hydrophobe
6 9 13 14 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008AFAD00000001

>  <PUBCHEM_MMFF94_ENERGY>
48.7531

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410569608970329158
10730089 88 18057349248416858974
10871710 139 18339646641944225261
1100329 8 18338800146939596153
11112241 14 16840207695682256336
12173636 292 18199180690227387280
12788726 201 18343301431411146344
128993 33 17908146469203822160
13027679 85 18266179615880666905
13994607 96 17605017934097626444
14081887 123 18270383014906550240
14123250 116 18410865330554150696
14787075 74 18187641427711311051
14790565 3 18340773637421318585
14955137 171 18271534182164173051
16945 1 17987215773667850539
17492 54 18261097591627530095
20510252 161 18343016649319803464
20715895 44 17391886194740454613
20905425 154 17474388453341091766
21041028 32 17977405037118013723
21141583 151 18343021121040343016
21524375 3 18194951951163717498
23557571 272 18267314303712915414
23558518 356 17905884782349333531
23559900 14 17982446307017991632
23566358 27 17838342878387648407
2748010 2 17397245609598425191
350125 39 17766270977644962843
394222 165 17387672939123134811
44154327 71 18193275195830742297
537710 114 18335689529844629725
6034566 193 18115887233878177373
81228 2 18410845577719864906

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
6.39
4.04
1.35
9.07
0.06
-0.06
-1.49
2.4
-1.64
-0.83
-0.04
-0.01
-1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
727.668

>  <PUBCHEM_SHAPE_VOLUME>
220.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 813-Fenchone (14525)
 OpenBabel04122607053D

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.1748   -2.0150   -0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.2137    0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4223    1.2179    0.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519   -0.0034    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.5551    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.9075   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.9343   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -0.9137   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.1288    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.2973   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -0.6376    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.9052    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -0.0892    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.2790    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    1.3604   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    0.5559   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.2407   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    2.8390   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -1.6317   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -1.9074    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.5737    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.5069   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    1.1517   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.5631   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.9859    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -1.5150    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.0753    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14525

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000038BD00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.8221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10691567810632094513
13024252 1 16226884424550755384
137420 1 15333483200648038193
14128692 85 18053961819994089807
16945 1 17753306704634446344
21040471 1 17906168451801007720
21922407 69 17386299713513748792
22344851 341 17545888590672874186
23552423 10 17676765375293157858
2748010 2 18339630226489211293
29004967 10 18273209798617839665
369184 2 18263906775069515784
5084963 1 18337395941815805786
528886 8 18270419220794903453
68250623 7 17749387048818681777

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.54
1.72
1.22
0.16
0.12
0.15
-0.65
0.02
-0.31
-0.31
0.28
0.03
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.765

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 812-Trimethylolpropane (6510)
 OpenBabel04122607053D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.3705    2.4349   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -2.4330   -0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.2910    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    0.0016   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.1400    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.2413   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -1.2380   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.1537    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    0.2980    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.7316    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.0015    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    1.1247   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.3856   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.3384   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -1.1720   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.7058    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -1.0432    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    1.1959   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.3925    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.5692   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.6536    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -2.4599    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.5862   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6510

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
4
10
12
2
6
3
14
8
9
13
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.68
21 0.4
22 0.4
23 0.4
3 -0.68
6 0.28
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000196E00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.1832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410299137636378011
12423570 1 9041242028838841090
137420 1 8281755372890945425
14993402 34 18266741466069058239
16714656 1 18410855494814986768
21040471 1 18200602525964834034
29004967 10 17749387121822537568
5084963 1 18059571360910158906
5943 1 12150380644082416780
68250623 7 17826785937237295882

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.32
2.02
1.02
0.58
0.02
-0.01
0.02
0.58
-0.2
-0.54
-0.04
-0.01
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
306.376

>  <PUBCHEM_SHAPE_VOLUME>
105.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 811-1,2-ehanediol monoactate (10960)
 OpenBabel04122607053D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.3204   -0.5404   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    0.2602    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.3263   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    0.2983   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -0.5733   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    0.1138    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.8848    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    0.9431    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.9418   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -1.2386    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.2034   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -1.5063   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.5017    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -0.3570    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    0.7853    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10960

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
31
12
29
24
28
17
30
10
23
20
25
11
16
26
18
27
15
7
8
5
4
9
21
22
14
13
6
2
1
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
15 0.4
2 -0.68
3 -0.57
4 0.28
5 0.28
6 0.66
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002AD000000003

>  <PUBCHEM_MMFF94_ENERGY>
5.6563

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17313094259490987827
14325111 11 18410855494804502211
14390081 3 18341611568223190257
20096714 4 18339924938750073060
21040471 1 18194682794279162342
29004967 10 18412263909149327490
5460574 1 9295290542809024583

>  <PUBCHEM_SHAPE_MULTIPOLES>
126.45
4.45
1.01
0.57
1.98
0.15
0
-0.45
-0.01
-0.52
0
-0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
226.93

>  <PUBCHEM_SHAPE_VOLUME>
81.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 810-1,2-Dimethyl-4-(2-propenyl)benzene (520963)
 OpenBabel04122607053D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.1756   -0.0024   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.1558   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.1251    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.8286   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.9725   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.4435    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -1.4279   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -1.5717    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    0.2466    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    2.0509    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -0.6224    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -0.8597   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.8765   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    1.0030    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.7487    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.9624   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -2.3147   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -2.5700    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -0.6347   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    1.1313   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    0.3369    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    2.9660   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    2.0363   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    2.1230    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -0.1275    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -0.2163   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.6802    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520963

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
7
4
6
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 0.14
16 0.15
17 0.15
18 0.15
2 -0.14
4 -0.14
5 -0.15
6 -0.14
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F30300000001

>  <PUBCHEM_MMFF94_ENERGY>
21.7504

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411699910854516865
11132069 177 18343310275080682827
11401426 45 18411975884590122615
12119455 92 17274820246716564118
12251169 10 18336262427153356936
12932764 1 17632569457690562062
13024252 1 13190333556875287943
13380535 76 18265049142028644581
14325111 11 18411418367517012564
14897335 6 18265609875752768813
15219456 202 18059017181369782942
15310529 11 14620526583749272359
15775835 57 18334857165230293728
16945 1 18337684086876688199
17846911 113 18342175570248173449
20510252 161 18343586217791571368
20645464 45 18060422412895687846
20871998 184 18272092754865444487
21040471 1 18265343806617786789
21119208 17 12031793573831299562
21293036 1 9799696990908809651
22445834 79 17967522459520439938
23402539 116 18341321275815725807
23402655 69 18267851793574921101
2748010 2 18194135009971496495
369184 2 18202561782792373614
43471831 8 18260545576508506722
53812653 166 18271525299607211745
6333449 129 18341328916256609413
7364860 26 17982451499200325150
75552 356 18408602582552024344

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
6.02
1.62
0.75
5.53
0.27
0
0.65
1.36
-1.35
-0.02
0.2
0
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.955

>  <PUBCHEM_SHAPE_VOLUME>
129.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 809-1,2-Cyclohexanedicarboxylic acid (15522)
 OpenBabel04122607053D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -2.7098    1.4052    0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    1.4407   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    0.4397   -1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.4252    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.4088    0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5662    0.4317   -0.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7127   -0.9057    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.8609   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -2.1469    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.1174   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    0.7338   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.7458    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.2190    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.2587   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.9378    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -0.9527    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.8586   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -0.9149   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -2.2201   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -3.0434    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -2.1692    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -3.0039   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    1.6276    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    1.6562   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15522

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
17
3
7
8
4
18
19
6
5
16
10
2
12
15
13
14
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
11 0.66
12 0.66
2 -0.65
23 0.5
24 0.5
3 -0.57
4 -0.57
5 0.06
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 11 anion
3 2 4 12 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00003CA200000001

>  <PUBCHEM_MMFF94_ENERGY>
13.1466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.634

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17753572928103271499
12138202 97 18335419127014189366
12423570 1 12358244528673666743
13024252 1 16808400976100231962
137420 1 16243157046260137726
14817 1 14181755709576074083
16945 1 18191297174417628454
20653085 51 17203333354916456712
21040471 1 18412545435449257352
21922407 69 15215016174031139391
23211744 41 17894908490881427365
23235685 24 18410864260516534568
241688 4 17185040466590511098
2748010 2 18338256914964915350
5084963 1 18266155314760468916

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.02
1.98
1.27
0.05
1.13
0
-2.08
0.01
-0.03
0
0
0.1
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.865

>  <PUBCHEM_SHAPE_VOLUME>
127.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 808-1,2-Benzisothiazol-3-amine  (89966)
 OpenBabel04122607053D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.1239    1.9344    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    0.7195   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -1.6448    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -0.4126   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.9145    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.4382   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.1084   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.2220    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -2.4854   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.2934    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -1.8998   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.4617    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -2.5388    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.7036    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89966

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.18
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.51
3 -0.88
5 0.04
6 0.37
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 donor
3 2 3 6 cation
5 1 2 4 5 6 rings
6 4 5 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00015F6E00000001

>  <PUBCHEM_MMFF94_ENERGY>
19.0994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913934880278762
12897270 3 18410572911467662542
16945 1 18338797801766100612
18185500 45 18411136952316416174
19973954 147 18410857642135208404
21040471 1 18122624951006732068
23402655 69 18268695140072648845
23552423 10 18261115179333906126
241688 4 18409166636106501105
2748010 2 18338795727207089580
29004967 10 18337112362120308970
369184 2 18335136458052251472
5084963 1 18272937162778782674
528886 8 18411414007755948608
66348 1 18410854334867842276

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.68
3.32
1.94
0.61
0.31
0.12
0
-0.34
0
-0.52
0
0.03
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.854

>  <PUBCHEM_SHAPE_VOLUME>
113.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 807_ (66099)
 OpenBabel04122607053D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -2.4098    1.7380    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    3.3361   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -1.1046    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -0.6064   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.2203   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.0314   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -0.7982   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.6100    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -0.8552   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -0.9299    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.1612    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.2227   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.1683    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.4007   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    1.9787   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.8659   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -2.8900   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -2.8934    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -3.2442   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.9291   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.6034   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.1235   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -1.0749    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    0.0639    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.6584    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -2.6009    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -2.5291    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.5326   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -0.3950    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -0.6741    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.9150    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -0.7292   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.4978   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.8552   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    2.0416   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    2.6324   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    3.5883    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66099

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
14 0.08
15 -0.15
16 0.08
17 0.15
2 -0.53
3 0.14
36 0.15
37 0.45
38 0.45
4 0.14
5 -0.14
6 -0.14
7 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
4 3 8 9 10 hydrophobe
4 4 11 12 13 hydrophobe
6 5 6 7 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
0001023300000002

>  <PUBCHEM_MMFF94_ENERGY>
70.1468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408888425463229646
10967382 1 18338516468433574983
11206711 2 18408319973551012669
11543360 7 15647057117740375814
12202030 40 16988010375443102262
12382932 28 18411976923592309314
12553582 1 18410580620934387470
12932764 1 18060420188208461238
13140716 1 18122625230032115091
13296908 3 18202280278025172622
13538477 17 18115873997183738948
13583140 156 13901905587771163023
14144814 61 18410575089032269698
14289901 80 15625938793689979094
15001771 113 18339086020020664737
15375462 189 18187370977324695338
15490181 7 17619346507215883053
15490181 8 17472700226192985153
15848700 24 18343013423910101655
16752209 62 18336255743867915175
16945 1 18410855511720705255
18186145 218 16950569852664957838
19591789 44 17620199732697671257
19868273 325 18410855455933518876
20361792 2 18341894129557439239
20510252 161 18270960124781590520
20645477 70 17905316687352444559
20871998 184 18271529680362797997
20871998 22 18341056288938869754
21296965 67 18410013273171468235
21501502 16 18267585702432358462
21524375 3 17475232401498581793
22721475 48 18336830882748689875
22802520 49 18057048995363296054
2334 1 18338517426211554819
23388829 49 18269826682991160620
23402539 116 18270381837600194839
23419403 2 17612544138234518460
23552423 10 17977388557554962135
23557571 272 18273215283808171092
23559900 14 18269833126222839382
23598291 2 17985560080854859207
23598294 1 18336834086862637514
2748010 2 18411972589786054844
34934 24 18410845586088311426
352729 6 17906171746025021548
5902787 121 18190172580281259322
6338986 31 18341035410955235503
7364860 26 17981610677678896808
74978 22 18267304425040000135
81228 2 18337669694246340904
8809292 202 18196372516123646190

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.63
2.71
1
1.53
1.3
0
-2.6
0
-0.69
0.01
0.07
-0.21
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.291

>  <PUBCHEM_SHAPE_VOLUME>
185.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_806
 OpenBabel04122607053D

 96 96  0  0  0  0  0  0  0  0999 V2000
    1.2233   -1.0128    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -1.9461    1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -0.2226   -1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -2.6784    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    5.5643    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    6.6404    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    4.4273    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    7.3804    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    3.5425    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    8.1715    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    2.7630   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    9.2362    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    1.7695    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   10.2177    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.1738    3.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.3575    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -0.3427    3.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    0.8089    4.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    1.8000    4.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666   -0.0262    3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    1.7459    5.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -0.7409    2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    0.9310    6.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   -1.5599    3.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    3.2218    5.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3462    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    2.3587    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.2327    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148   -2.1725    3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.9512    6.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -0.3299   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   10.9982    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    4.0813    4.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.3922    2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.7498    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -1.8007    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    2.3316    6.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    4.7133    4.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    6.0000    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    5.1943    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    7.3459   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    6.1892   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    4.8341    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    3.8281    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    8.0492    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    6.6788    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    4.1665   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.8308    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    8.6450    2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    7.4898    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    3.4757   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    2.2541   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    9.7940    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    8.7480    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   10.9216    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    9.6900   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    1.5408    2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    1.6383    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.8104    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.7820    3.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.4904    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.1621    5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    2.5653    4.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    2.3833    5.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    0.1988    4.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006    0.2729    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    1.7706    6.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    1.2985    6.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.3690    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -1.8400    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    1.3073    6.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -0.1089    5.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -1.8720    4.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483   -2.0180    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986    3.7779    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9257    3.2151    5.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    3.3915    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.8271    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -0.3359   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -1.8388    3.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661   -3.2580    3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    0.5081    7.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.3134    6.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    4.9363    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    3.5722    3.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   11.5722    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   11.6951    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   10.3389    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -0.0540    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    2.3708    3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    3.1101    7.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    2.3630    7.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    2.5592    5.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    4.9065    6.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    5.6749    4.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    4.1181    4.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 29  1  0  0  0  0
  2 36  1  0  0  0  0
  3 31  2  0  0  0  0
  4 36  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  8  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 10  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 12  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 13  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 32  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 26  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 23  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 24  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 25  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 28  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 30  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 29  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 33  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 34  2  0  0  0  0
 26 36  1  0  0  0  0
 27 35  2  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 37  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 38  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
152042

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
561

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyOCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dioctyl 3-decylbenzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-decylbenzene-1,2-dicarboxylic acid dioctyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dioctyl 3-decylbenzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
dioctyl 3-decylbenzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dioctyl 3-decylbenzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-decylbenzene-1,2-dicarboxylic acid dioctyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H58O4/c1-4-7-10-13-16-17-18-21-25-30-26-24-27-31(33(35)37-28-22-19-14-11-8-5-2)32(30)34(36)38-29-23-20-15-12-9-6-3/h24,26-27H,4-23,25,28-29H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JUIOJMYTXCXFAG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
13.6

>  <PUBCHEM_EXACT_MASS>
530.43351033

>  <PUBCHEM_MOLECULAR_FORMULA>
C34H58O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
530.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC1=C(C(=CC=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC1=C(C(=CC=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.43351033

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
38

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  27  8
16  26  8
26  34  8
27  35  8
34  35  8

$$$$
NMPC 805-Butyl isodecyl phthalate (39180)
 OpenBabel04122607053D

 60 60  0  0  0  0  0  0  0  0999 V2000
    2.2269    1.8614    0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.9661   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    2.2548   -1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2141   -1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    1.4362    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    0.2492   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.1849   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8594    0.4137    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    2.3294    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    2.0897   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    3.2513    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    0.5602    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612   -0.7544    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    3.0517   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.5802   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    0.3159    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -2.6858   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.8929    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -2.9091   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -2.1379   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    0.3529    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.9640   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -2.0645    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -3.4966   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -0.8189    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -2.0274    1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.6085    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    2.3473   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859   -0.6700    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    0.1173   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    0.2613    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    1.0228   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847    1.3283    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    2.4770    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    3.2583   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    1.9686   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.1535    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    3.3333    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    4.1928   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132    1.5105    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766    0.5472    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3024   -0.2557    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988   -1.6977    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7870   -0.5960    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -0.8610   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    3.9094   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    2.9975   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -3.6249    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -1.9924    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -3.5874   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -1.9589   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -2.8433   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.1893   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    1.2886    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -3.0251    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -2.8348    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -3.6335   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -4.4712    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -0.7903    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -2.9400    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39180

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
155
108
33
12
22
105
140
66
118
143
52
97
141
159
115
149
76
148
5
46
113
122
166
39
27
58
80
59
53
137
20
43
132
100
13
82
94
50
157
136
62
147
74
71
145
60
102
26
64
89
164
75
72
156
146
67
128
4
119
107
144
112
135
142
36
129
49
86
123
84
134
125
7
61
38
103
151
152
81
40
79
16
87
21
45
150
96
163
124
56
131
69
101
162
99
120
55
109
68
77
92
19
1
57
10
31
78
153
65
25
51
90
3
127
133
28
117
114
63
165
30
42
95
154
88
54
73
111
70
91
11
158
35
116
98
110
160
9
106
121
6
44
48
17
104
83
29
139
93
15
24
18
37
41
8
138
126
32
161
85
47
130
23
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
14 0.28
15 0.63
16 0.09
18 0.09
2 -0.43
20 0.28
21 -0.15
22 0.63
23 -0.15
25 -0.15
26 -0.15
3 -0.57
4 -0.57
54 0.15
55 0.15
59 0.15
60 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
3 8 12 13 hydrophobe
6 16 18 21 23 25 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000990C00000002

>  <PUBCHEM_MMFF94_ENERGY>
44.1851

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17487315270300139840
12107183 9 18337663136137813354
12633257 1 18410851070703253686
13111901 25 18338516459901571889
13140716 1 18339629110546410764
14117953 113 18341333288707195677
14178342 30 17765998299136178008
16728300 4 17607787423056945522
16760501 71 18411702101958140607
1979834 28 17846221016296673885
20028762 73 18341329985640617455
21133410 90 17131266995124292883
21197605 99 18412545435544449763
21304304 249 18410290268412925726
338550 245 18264213689491143469
3680242 22 18410294696698333043
373842 8 18410858759233277291
392239 28 18411702067751194543

>  <PUBCHEM_SHAPE_MULTIPOLES>
511.59
16.59
4.19
1.32
24.84
0.41
0.31
1.61
8.22
-0.03
-0.9
-0.53
0.32
-1.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1011.453

>  <PUBCHEM_SHAPE_VOLUME>
305.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 804_ (54506123)
 OpenBabel04122607053D

 54 54  0  0  1  0  0  0  0  0999 V2000
   -0.2239   -0.5989    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.8829   -1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    2.5765   -0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    2.3094    0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.0140    1.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5966   -0.2065    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2455    1.6313    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -1.4295    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    0.7337    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.9320   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.6203   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    0.2283    3.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    2.9685   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -3.8189   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    3.2977   -2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.0289   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -4.9886   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -0.4658   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.3962   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.8216   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -0.0976    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -2.3155   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -1.4535   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.8172    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    1.7860    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    0.0721   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.5635    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    0.9605    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -1.1734    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.7497    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.6695    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.0276    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.0083   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    2.3091   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.9176   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -2.3248   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.2499    4.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.8553    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.8075    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    2.6089   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    3.8918   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -4.1352    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -3.5336   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    3.7039   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    2.4035   -3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    4.0422   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   -4.7136   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -5.8345   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -5.3196   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.5048   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    0.5447    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -3.3711   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -1.8389   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    3.5313   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  6  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54506123

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
232
92
116
298
281
202
227
99
119
229
173
125
50
8
94
175
251
306
38
238
140
192
177
49
209
100
102
62
248
118
195
269
319
307
216
314
204
75
68
214
106
178
148
124
107
143
139
189
259
90
155
198
89
76
194
28
112
47
315
64
317
272
212
270
293
308
43
253
78
296
115
85
158
150
274
134
201
153
312
157
267
256
291
282
203
284
322
83
309
300
9
149
226
136
247
236
197
114
221
111
217
286
16
211
183
265
44
261
218
53
70
188
96
180
63
77
144
151
239
87
186
320
59
254
141
55
162
233
275
250
264
213
170
297
23
121
161
165
160
182
303
25
273
11
58
184
223
110
244
276
56
84
142
91
231
15
237
122
54
163
133
287
95
159
97
172
146
249
196
82
278
262
295
61
176
305
42
321
245
81
243
215
66
206
263
86
174
109
135
185
19
128
280
105
79
258
74
294
36
199
313
277
168
131
246
210
220
138
271
268
39
311
224
123
130
51
207
266
20
80
41
292
154
40
260
35
17
104
126
316
108
132
302
60
190
241
33
98
200
3
7
31
225
69
235
171
22
257
103
310
21
299
193
289
120
156
10
169
73
117
127
285
48
14
137
164
222
252
179
255
93
12
208
242
24
113
45
129
234
219
57
26
27
166
228
29
230
37
145
88
30
181
32
101
34
1
72
187
288
71
205
18
13
304
6
147
4
5
283
191
279
301
290
152
52
65
240
46
318
67
167

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
16 0.63
18 0.09
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.63
3 -0.65
4 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 12 hydrophobe
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
5 5 7 9 10 13 hydrophobe
6 18 19 20 21 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
033FB28B00000002

>  <PUBCHEM_MMFF94_ENERGY>
50.6325

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17974563903925775479
11370993 70 18269274560697921115
11578080 2 17916008226361158721
11582403 64 17533211965029532987
11725454 13 17533219652973753661
12293681 25 17626068166011579415
13004483 165 18267861877451561583
13583140 156 18042422256302789131
13690498 29 18266200446725676654
14251757 17 18118963594429658184
14787075 74 17053027001927749272
15420108 30 14749737561013896346
17349148 13 17559675036329718608
17492 89 18270688678955176446
192875 21 17702945808034235824
19930381 70 17618508679450742627
20775438 99 17766230549508151181
21033648 144 18342735213420278988
21033648 29 18264762160514373305
23419403 2 17416390168806774889
23559900 14 18129946681036603194
3380486 145 18264505038350189625
3797600 57 17343801540696309242
469060 322 17977953710605476249
7399639 24 17838040864613863696
9709674 26 18201447964492047622

>  <PUBCHEM_SHAPE_MULTIPOLES>
470.43
8.13
4.96
1.97
5.9
5.55
-1.16
-1.27
2.18
-5.83
2.74
-2.06
-1.35
1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
940.276

>  <PUBCHEM_SHAPE_VOLUME>
277

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 803-Diethyl Phthalate  (6781)
 OpenBabel04122607053D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.0629   -0.8513   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.6827   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.3295    1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.2814    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.9749    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.7967    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    2.2091   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.8527   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -0.1087    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.4802    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    3.2650   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    3.0869   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.9491   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.9081    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.6445   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -1.9498   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.3604   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.7524   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    4.2261   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    3.9103   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -2.6516    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.5746    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.9604    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -2.7536   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -3.0072   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -3.4910   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -1.9480   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -2.8752   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -1.8791   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -1.0984   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6781

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
6
9
18
28
4
23
11
25
5
13
14
17
3
12
19
10
22
21
27
24
26
20
8
15
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 0.28
14 0.28
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001A7D00000001

>  <PUBCHEM_MMFF94_ENERGY>
42.1416

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17774141539980979249
116883 192 18339341033994210357
12553582 1 18335702723684184426
13083527 12 18121751045711055768
13931106 250 18051671283770479470
14817 1 14088896566963839617
15669948 3 17901386697723474834
16945 1 17975427019936706321
17539 30 18267570326032447959
20602899 9 17482257224263995755
20645476 183 16809566140492794600
20645477 70 17976240659243153623
20671657 53 18339068389133013743
20871998 184 18050015384788267681
21421566 26 18270131106205104622
21524375 3 17179960731481407912
23114952 82 17970898093213778269
23419403 2 16962037870316775948
23530152 11 16968855048535184373
23557571 272 18127394680288692546
23559900 14 17836080071359215202
23598291 2 18270688674733327947
23728640 28 17616517468014053026
25 1 17612866415547837541
257057 1 18410846672699005252
2748010 2 18334572430315714224
3060560 45 17327159452820356253
3071541 250 18336551628412288199
53812653 217 18047748204728246667
6338986 31 18410845581745741471
6992083 37 18200331926119513387
81228 2 18264757779757780465

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.17
4
1.13
2.71
2.09
0.15
-6.72
-1.57
-0.39
-1.56
-0.59
-0.5
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.331

>  <PUBCHEM_SHAPE_VOLUME>
177

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 802-Diisobutyl phthalate  (6782)
 OpenBabel04122607053D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -2.2840   -0.1709   -0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.2666   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    0.7183    1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.4956    1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -2.0429   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -1.7664   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -1.1415    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.4768    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -2.7927   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -3.0296   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -0.6435   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -3.1030   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.6595    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.3654    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.7009    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.1255    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    2.8374   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    2.2850   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.7569   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    3.4809   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -1.4122   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.8204   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -0.6273    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.7409    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -2.2991    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.3731    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -3.4353   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -3.4250   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -2.0971   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598   -3.6571   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894   -2.4998    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -3.6882    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200   -0.8630   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -0.5152    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.3105   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -3.3316   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -3.9182   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -3.0923    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    3.0588   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.1081   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    4.6883   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    4.1987   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6782

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
32
141
11
135
50
136
95
13
53
35
30
3
115
112
38
133
68
105
57
49
20
96
85
128
54
8
27
106
66
130
140
46
61
143
93
6
70
126
108
78
69
19
7
109
55
41
43
123
23
102
71
129
77
117
80
82
36
9
88
110
79
97
137
134
131
103
91
33
114
10
125
89
111
58
132
83
29
4
74
48
45
42
22
116
81
120
39
67
122
47
5
25
26
127
142
64
56
87
59
119
31
60
118
28
107
124
34
101
100
138
94
40
72
2
121
37
14
73
98
17
63
92
24
84
75
99
139
15
113
21
12
51
16
90
65
62
86
18
104
52
44

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.09
14 0.09
15 0.63
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 5 9 10 hydrophobe
3 6 11 12 hydrophobe
6 13 14 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001A7E00000001

>  <PUBCHEM_MMFF94_ENERGY>
49.9665

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16815201064618227659
11069576 57 17553178305594937735
11315621 246 18270695164693027510
11578080 2 17987221400276092793
12107183 9 18341345452851624203
12553582 1 18261107452730341947
12633257 1 15051450582648363495
13004483 165 18338505357411494911
13009979 54 18058746804583290571
14251757 5 18189884323777691277
14863182 85 17765141061811544040
17539 30 18264478495114280741
1813 80 18337662113539347267
19141452 34 18270407061879794769
20291156 8 18341890839786979367
20388580 30 18268428112985976823
20602899 9 17694771931166314881
20645477 70 17901654192782324303
20671657 53 18410292557715065863
21421566 26 18340206289093591574
21634736 98 18267586986316506006
23598288 3 17971775284159461988
23598291 2 18339934817554571329
3060560 45 17396972935141923981
4280585 95 18335969948370473658
46194498 28 17753030981120209655
531348 171 17831871149169114766
59124914 9 8646503920247768966

>  <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.2
5
1.2
4.39
2.08
0.29
-12.22
-1.31
-0.92
-2.16
-0.6
0.03
-1.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
787.88

>  <PUBCHEM_SHAPE_VOLUME>
227.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_801
 OpenBabel04122607053D

 66 66  0  0  0  0  0  0  0  0999 V2000
    0.6113   -0.6307   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -2.6461    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.1490   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.7740    0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -0.0249    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -1.3395    4.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    0.0906    5.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -0.5577    5.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -1.2481    2.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583   -2.0451    3.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -1.0053    6.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    0.5525    5.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.1056    2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -3.3288    2.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.0240    6.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1268    1.9315    4.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -0.0666    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -3.2739    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    0.2489    7.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    2.3905    5.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.2511    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.6223    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.1980   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -2.1212    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.6337    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -0.0681    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    2.1347    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    1.2719    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.0628    3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.8960    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -0.6797    3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -2.1106    4.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.0717    5.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.0778    4.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -0.1533    6.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -1.2930    6.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -2.1330    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -1.4783    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -2.3420    3.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.3475    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.8787    7.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -1.9896    5.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    0.7250    6.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510    0.1973    4.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -0.8586    2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -2.0841    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -4.0767    3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711   -3.6998    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.8699    7.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.2096    5.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983    2.6741    5.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414    1.9722    3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.8630    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    0.2078    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -2.7559    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -4.3000    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.5014    8.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    0.1258    7.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    1.0941    6.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    2.3465    6.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    3.4297    5.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    1.7865    5.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    2.3180   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.6892    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    3.1862    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    1.6231    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 20  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8346

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
369

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dioctyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid dioctyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dioctyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
dioctyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dioctyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid dioctyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MQIUGAXCHLFZKX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
9.1

>  <PUBCHEM_EXACT_MASS>
390.27700969

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27700969

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  25  8
22  26  8
25  27  8
26  28  8
27  28  8

$$$$
NMPC_ID_800
 OpenBabel04122607053D

 66 66  0  0  0  0  0  0  0  0999 V2000
    1.0420    0.6733    0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.6859   -2.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.6943    1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -3.0839    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.4524   -4.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -1.0018   -6.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    1.7516   -5.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    0.1428   -6.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4535   -3.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.7298   -4.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    1.5851   -2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -1.9667   -4.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    1.2357   -1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.3536   -4.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    2.2139   -5.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    1.5680   -7.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.5043   -6.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    0.1987   -8.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    0.1522   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -3.6007   -2.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.0416   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -1.0230   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -0.1348    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -2.4066   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.3482   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -0.7503   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.6095   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.5560   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -0.3878   -5.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    0.2381   -4.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -0.6215   -5.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -1.7714   -6.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    2.5501   -5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.0494   -6.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.5295   -3.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.5255   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -1.1468   -4.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -2.6869   -4.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.4895   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    1.8810   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.8622   -5.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -1.1911   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.9349   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.1551   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -4.1270   -4.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -3.4567   -4.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.5680   -6.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    3.2333   -6.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    2.2248   -4.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.3756   -7.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    2.4678   -7.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.7275   -7.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    1.7417   -6.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336    2.3039   -6.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    1.5404   -5.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -0.7757   -8.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.9276   -8.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    0.4743   -8.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.7713   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.0917   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -3.4857   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -4.6277   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    2.1742    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -1.5600   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    2.6313   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    0.7415   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 20  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
33934

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
390

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(6-methylheptyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis(6-methylheptyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
bis(6-methylheptyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
bis(6-methylheptyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(6-methylheptyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis(6-methylheptyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IJFPVINAQGWBRJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.5

>  <PUBCHEM_EXACT_MASS>
390.27700969

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27700969

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  25  8
22  26  8
25  27  8
26  28  8
27  28  8

$$$$
NMPC 799-1,2,4,5,9,10-Triepoxydecane (4032)
 OpenBabel04122607053D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.7002    2.4049   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -1.8190    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -0.6550   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.0255   -0.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7759    1.4767    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0852    0.3916    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    1.6342    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -1.0812    0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3814    0.3053    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -2.0665   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    0.4812   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -0.8097   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2062   -1.2880    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.7269   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    1.2625    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    0.8701    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.5677   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    2.0547   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    2.3554    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.3204    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -0.4169   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.1249    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -3.0087   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -1.7048   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    1.2346    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.8634   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -1.5330   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -2.3539    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.7314    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  1  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  1  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  6  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
40323

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
269
181
94
89
4
521
450
14
61
139
329
62
243
3
325
78
237
121
479
605
5
381
393
130
159
518
6
34
416
551
528
184
167
376
464
7
28
310
320
8
17
498
217
204
163
236
586
397
157
11
119
123
25
194
133
612
335
27
318
151
252
29
471
55
401
268
43
120
242
110
466
16
375
59
601
174
79
214

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 -0.05
11 0.09
12 -0.05
13 -0.05
14 0.1
15 0.1
2 -0.3
20 0.1
23 0.1
24 0.1
27 0.1
28 0.1
29 0.1
3 -0.3
4 -0.05
5 -0.05
6 0.19
7 0.09
8 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00009D8300000001

>  <PUBCHEM_MMFF94_ENERGY>
15.5443

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18408322164575228848
11987891 38 18335702771344828201
12006461 19 18410293601260048505
12616999 72 18115033016796533012
13255334 9 18189341328290397123
13533116 47 18271246148940998819
14251705 54 18341333279948838990
14251710 61 18410294679165107383
14251717 144 18410572907209975699
14251731 5 18125725591262351094
14252887 29 18411414038105783952
14350558 41 18408887355916133276
15352361 1 18338516331216628814
15375462 189 18060415862938984840
15477762 27 18408040732216037676
17834074 16 18261111911127830419
18186145 218 17530675524816760057
193927 3 18341340998036666294
20281475 54 18410299077291032076
20291156 8 18340204085859913974
20432913 95 18341051904009271963
20645477 70 18336538421677938527
20671657 53 18333732386072512224
20767249 462 9871459920130709602
20871998 22 18411415094667887760
212916 134 15338851850229352663
21354914 74 18334573512842157898
21354914 76 18339924913185978167
221490 88 18261960742288076811
22485316 2 18342173423139234133
2255824 54 18196655322313722708
23500284 5 18200032815907033824
33824 294 18339078310786723904
4416823 128 18410856529786021644
59345606 38 9006763289843638675
94968 8 18408042905527316842

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.22
2.32
0.78
6.79
0.12
-0.02
-6.45
-0.28
-2.05
0.02
0.14
-0.14
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.408

>  <PUBCHEM_SHAPE_VOLUME>
151.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 798-1,2,4-Butanetriol trinitrate (522216)
 OpenBabel04122607053D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.2069   -1.6911    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    1.3638   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.0216    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -2.4550   -1.1529 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4224   -3.5633    0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    1.1364    0.7419 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6585    3.0018   -0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.4235   -0.5849 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2589    1.4231    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -2.6615   -0.0359 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.8921    0.0075 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3638    0.6531    0.0077 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.4071   -0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6562    0.5534    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.0802    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.0762   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -0.4554   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.6727    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    1.5546   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -0.6026   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.1345    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.8927    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.0358   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  6  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  6   4  -1   6  -1   8  -1  10   1  11   1  12   1
M  END
>  <PUBCHEM_COMPOUND_CID>
522216

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
123
110
214
146
41
21
87
30
45
163
61
201
28
67
11
147
39
131
22
76
202
179
198
205
6
118
19
167
215
43
177
170
128
85
34
181
38
81
165
100
82
210
158
2
32
124
125
144
25
116
151
187
119
137
160
74
182
86
194
62
35
66
53
121
126
70
46
92
91
59
99
150
143
93
112
58
186
44
130
17
196
188
31
145
134
50
42
180
64
206
9
193
68
168
4
157
95
212
208
48
7
63
114
140
40
166
132
155
104
27
12
127
200
33
65
154
173
98
122
133
51
10
103
153
152
57
174
15
77
164
115
37
197
84
56
183
141
108
156
161
20
52
138
83
149
189
14
80
191
192
169
8
5
79
203
106
184
176
3
13
113
111
101
26
175
60
135
55
96
109
16
94
23
73
211
213
90
190
185
178
117
107
18
136
102
171
24
142
209
97
36
49
148
139
204
105
89
69
88
120
207
159
72
29
47
199
195
71
78
162
75
172
129

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.27
10 1.03
11 1.03
12 1.03
13 0.28
15 0.28
16 0.28
2 -0.27
3 -0.27
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F7E800000001

>  <PUBCHEM_MMFF94_ENERGY>
46.4586

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.662

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18339085891124198995
11357001 24 18190747620667832643
12500047 106 18413385449801495184
12532896 13 18410294679291889999
13544592 145 18270411482070802206
14123255 52 18337669720037133064
14178000 22 18409162182309746013
1741750 31 18413387627107158920
17539 30 18126836321265271399
20524608 308 18341049708985785750
20645477 56 18411984684709365992
20645477 70 16916799461572847484
20711985 344 18194947759301841355
21426921 1 18266177417004967978
21499 59 18266733598169312181
21524375 3 18341050731472611437
22224240 67 18341623607707494633
23402539 116 18343576348178381645
23557571 272 18271536406878026900
23558518 356 17971474258882113992
366044 4 18410293579859130041
474229 33 18410015442652172675
559249 180 18340200809380473134
633830 44 18057041294381627925
7364860 26 17763181345955065055
77188 2 17544759388221439479
81228 2 18122046865852148051
81539 233 18118683210695855013

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.51
8.41
3.32
0.74
10.1
2.4
0.05
-6.85
-0.25
-4.3
-0.05
-0.21
0.23
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
501.886

>  <PUBCHEM_SHAPE_VOLUME>
159.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 797-1,2,4-Butanetriol  (18302)
 OpenBabel04122607053D

 17 16  0  0  1  0  0  0  0  0999 V2000
   -0.6624   -1.3925   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.1654    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.3191   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.0797    0.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7754    0.5334   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    0.7550   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.3006    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.1841    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.5480    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    0.6405   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    1.7733    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.8064   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.4032    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -1.3028   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.3146   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.7443   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.2025    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18302

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
13
36
39
40
9
33
14
6
4
31
22
34
1
35
10
17
8
26
37
29
28
3
30
16
24
12
18
25
11
5
15
38
21
7
19
23
2
27
20
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
15 0.4
16 0.4
17 0.4
2 -0.68
3 -0.68
4 0.28
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000477E0000000D

>  <PUBCHEM_MMFF94_ENERGY>
7.8053

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11959729369448358281
14325111 11 18410573955208077329
14390081 3 18341889705968178928
16714656 1 18409165506529991565
20096714 4 18335417975941770248
21040471 1 18412540985726014626
29004967 10 15357698561275570968
5460574 1 10592041362405260656

>  <PUBCHEM_SHAPE_MULTIPOLES>
126.45
4.1
0.97
0.63
0.88
0.22
-0.01
-0.59
-0.08
-0.18
0.09
0
0
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
222.731

>  <PUBCHEM_SHAPE_VOLUME>
83.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 796-1,2,4,5-Tetrathiane (520409)
 OpenBabel04122607053D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.9714    1.4986   -0.3536 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    1.5048    0.3534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.5046   -0.3535 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -1.4988    0.3534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.0050    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.0050   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -0.0045    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.0083    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.0046   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.0084   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520409

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.23
4 -0.23
5 0.46
6 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F0D900000001

>  <PUBCHEM_MMFF94_ENERGY>
-8.1691

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338815462713670558
18185500 45 18338796818139520543
20096714 4 18412269466452035986
20651381 6 17113541411379314915
21040471 1 18266737970023779268
23235685 24 17257088164934117972
241688 4 18194684988717332954
66348 1 18410573968087691485

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.88
2.26
2.13
0.81
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
210.916

>  <PUBCHEM_SHAPE_VOLUME>
101.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 795 (9994841)
 OpenBabel04122607053D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -0.0009    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -2.4005    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    2.3628   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -0.1582    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -0.0186    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -1.2291    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.1739   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.0548    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.2471    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    1.1557   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.1070    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -0.0734    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.8306   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.0619    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.1418    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    0.8131   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -1.0794    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.0888    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260    0.5255   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -3.0893   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    3.0596    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.8295   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -2.1953    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.0899   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    1.5809   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.7993    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    1.5697   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -1.8255    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908    1.5740   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516   -0.0365   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    0.4218   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -3.9975   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -2.4692   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -3.3740   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    3.3268    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    3.9779    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    2.4524    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.8415   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    0.7114   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8174    0.6691   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  3  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9994841

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 0.07
12 -0.07
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.07
19 0.28
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
4 -0.36
5 0.08
6 0.08
7 0.08
8 0.07
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 11 13 14 15 16 17 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0098825900000001

>  <PUBCHEM_MMFF94_ENERGY>
91.8264

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18124032601702479551
10595046 47 18335139830166022722
10912923 1 18113613478728874522
11315181 36 18334298681731779512
11524674 6 16558752347098568279
11545043 162 18060135462067861722
12091667 2 18260833721779898266
12107183 9 17758389678381188290
12236239 1 17894347769905087547
12390115 104 17986685775073069065
13167823 11 18334011700986862138
13288520 33 18339360863990285727
13631057 29 18338796818519666731
14251764 18 18334296448623085696
14508225 48 18267290106146426533
15183329 4 18260547806044328280
15250474 111 18261377958514176570
15778101 99 18341337695154139688
16087824 20 18412542104057992183
17834072 33 18260547844598722666
17844677 252 18341336681847722048
17857418 61 18259699008626576890
18681886 176 18339922723311683706
18927931 339 18341335573793723503
19489759 90 18202281386037083625
21033648 29 17203312391391796296
21065198 48 18333729096612951362
21267235 1 18335146413781168915
21426921 1 18413389852216781115
220451 1 18335141977644539106
23081809 10 17967533476601969354
23402539 116 18334009523058576495
23536379 177 18335421249513796128
23557571 272 17988368087206981573
23559900 14 18340197591795659153
23569943 247 13972872437005860052
300161 21 17967529073711949194
3004659 81 18262518092517040066
328310 630 17531259387071623308
335352 9 18410849972283687973
34797466 226 17917437548965353044
3545911 37 18407760326749207884
4073 2 17313393378641581576
4214541 1 18408322176853527752
4325135 7 18333450950072143926
445580 37 18340497703215793612
497634 4 18333447651347402269
5104073 3 18260265240093249224
542803 24 18413107247626715912
573450 72 18335413552241565218
5758199 1 17822295704555653928
6327066 14 18044932369116026317
67856867 119 18188775075522754660
7062679 117 18335984246100356538
7495541 125 18059010700475006520

>  <PUBCHEM_SHAPE_MULTIPOLES>
429.27
18.45
2.4
0.89
24.17
0.12
0.02
-1.9
2.69
-5.24
-0.17
-0.02
-0.05
-1.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
909.308

>  <PUBCHEM_SHAPE_VOLUME>
241.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 794-Triacetin  (5541)
 OpenBabel04122607053D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0565   -1.3271    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.0585   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.9185    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -2.8597   -0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    1.9626    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.5804   -0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.4215   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    0.6111   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.2335   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -2.3372    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.7436    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.5525    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -2.7304    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -0.0931    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    2.2254    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -0.9842   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1507    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.3255   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.5004   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    0.9537   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -3.5417    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -3.0832    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.8782    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.6332   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -0.7907    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904    0.5556    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.9721    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.4801    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.7299    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5541

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
37
230
144
176
155
110
165
67
108
164
178
243
217
151
100
138
39
232
188
183
23
134
136
93
142
42
28
179
147
11
30
70
166
154
215
92
22
35
13
146
14
109
162
242
55
72
106
148
238
156
149
81
172
25
15
117
177
221
118
143
129
140
73
145
212
41
229
223
68
77
46
193
62
82
131
101
63
240
52
125
107
127
111
159
235
43
141
169
71
196
32
24
83
38
60
85
195
56
246
182
9
27
124
189
181
194
84
173
17
161
225
198
150
2
201
137
48
36
233
190
158
231
122
170
218
168
247
18
207
191
226
45
96
241
102
103
5
204
206
54
3
34
33
128
104
7
167
210
78
114
202
209
19
185
213
4
90
227
57
16
214
237
47
120
49
157
126
186
75
53
130
74
139
86
244
76
192
59
116
220
224
98
228
8
91
121
119
64
205
113
199
239
197
112
175
6
208
180
97
123
51
163
94
50
219
133
216
171
26
61
248
40
211
80
115
160
132
99
69
222
58
65
174
153
95
236
44
88
87
29
12
89
245
10
184
187
152
203
20
200
105
79
21
234
135
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.66
11 0.66
12 0.66
13 0.06
14 0.06
15 0.06
2 -0.43
3 -0.43
4 -0.57
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000015A500000001

>  <PUBCHEM_MMFF94_ENERGY>
23.1247

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18340210691387662071
11357001 24 18189902087477778763
12119455 92 17968086469972171541
122479 349 18343867718817738212
13380535 76 18342736291282457886
136203 1 18263927815982657379
15295992 7 18060698416290032680
15502708 68 18118685413771400245
1741750 31 18342175566132567240
18186145 218 18199474268258258604
201361 129 17911247109195417505
204376 136 18336270050535905445
20510252 161 18266456705432017931
20524608 308 18342175609035131342
21524375 3 18341045220702601125
21731228 192 18337399235960639969
23402539 116 18271236244430072271
23419403 2 17268402350227670359
23500284 214 18343588429926581872
23532345 11 18188764093375397728
23558518 356 17897447418186115712
298252 57 17131542847820143741
305870 269 18193557757497540741
474 4 18198908019759547233
474229 33 18410575102602707327
5104073 3 18262224639113892360
58734987 24 18339075007656329407
633830 44 18057611962317472517
7364860 26 17764593118742750221
81228 2 18189903204206140335

>  <PUBCHEM_SHAPE_MULTIPOLES>
273.48
6.84
3.11
1.13
7.13
2.21
-0.19
-5.14
-1.28
-2.78
-0.84
-0.86
0.18
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
526.388

>  <PUBCHEM_SHAPE_VOLUME>
165.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_793
 OpenBabel04122607053D

119118  0  0  0  0  0  0  0  0999 V2000
    1.7509   -0.5015   -0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.2038    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.9142   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    0.2910   -2.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -2.4375    2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    2.6590   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    3.9673    3.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    5.2054    3.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298    1.9550    4.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    5.3080   -3.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306    3.4676    4.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    5.2976   -4.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    2.7663    3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    4.9950    3.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    1.3904    4.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    4.6496   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    4.3099    5.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    6.0328   -3.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    2.8446    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    4.3686    5.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    1.4263    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    3.2427   -2.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738    4.0239    7.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    7.5414   -3.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    2.7426    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.2810    2.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    2.2774   -3.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    5.0774    6.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326    4.1897    7.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    8.2419   -4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    1.3785    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.0466    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    2.1229   -3.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    6.5839    6.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9945    5.5930    7.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336    8.0583   -4.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -0.2080    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.4310   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -0.3876    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.9808   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -1.2910    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    1.9074   -2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    6.9346    6.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525    6.6488    8.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    8.6251   -3.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    3.7148    4.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    4.1894    3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    5.9950    4.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    5.5806    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    1.7130    5.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    1.4467    4.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    6.3332   -3.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    4.7957   -4.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783    3.7675    4.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    3.7133    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    5.7172   -5.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    4.2633   -4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    2.6073    3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    1.8632    3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    5.9624    3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    4.3719    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    1.9587    5.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    0.3646    5.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    5.2624   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    4.6343   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    5.3717    5.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    4.1405    5.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    5.8565   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    5.6081   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    3.7134    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.9736    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    4.3398    5.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    3.3167    5.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    2.3845    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    1.3766    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    3.2782   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    2.8578   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    4.6726    7.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    3.0034    7.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    7.9892   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    7.7040   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    3.1557    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.4264   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    0.1151    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245    0.5841    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    2.5976   -4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    1.2973   -3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    4.6124    7.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    4.9035    6.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127    3.9324    8.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    3.4679    6.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    9.3130   -4.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    7.8807   -5.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    0.7340    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    1.5796   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -1.4509    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -1.7043    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    3.0410   -4.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    1.2997   -4.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    6.9981    7.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    7.0755    5.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517    5.5998    7.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    5.8530    6.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    8.5571   -5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586    6.9985   -4.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.0402    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.2947    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -1.3902    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.9404    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.9911    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    6.5088    7.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    8.0207    6.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    6.5645    5.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    6.4057    9.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    7.6279    7.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    6.7324    7.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    9.6889   -3.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432    8.5127   -4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553    8.1100   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 41  1  0  0  0  0
  3 40  1  0  0  0  0
  3 42  1  0  0  0  0
  4 38  2  0  0  0  0
  5 41  2  0  0  0  0
  6 42  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 14  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 17  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 18  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 19  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 20  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 21  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 22  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 23  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 24  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 25  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 28  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 26  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 27  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 29  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 30  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 31  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 32  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 33  1  0  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 28 34  1  0  0  0  0
 28 88  1  0  0  0  0
 28 89  1  0  0  0  0
 29 35  1  0  0  0  0
 29 90  1  0  0  0  0
 29 91  1  0  0  0  0
 30 36  1  0  0  0  0
 30 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 38  1  0  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 32 41  1  0  0  0  0
 32 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 42  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 34 43  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 35 44  1  0  0  0  0
 35102  1  0  0  0  0
 35103  1  0  0  0  0
 36 45  1  0  0  0  0
 36104  1  0  0  0  0
 36105  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37106  1  0  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 43111  1  0  0  0  0
 43112  1  0  0  0  0
 43113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
10851

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
626

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
38

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-di(dodecanoyloxy)propyl dodecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid 2,3-bis(1-oxododecoxy)propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-di(dodecanoyloxy)propyl dodecanoate

>  <PUBCHEM_IUPAC_NAME>
2,3-di(dodecanoyloxy)propyl dodecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-di(dodecanoyloxy)propyl dodecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid 2,3-dilauroyloxypropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VMPHSYLJUKZBJJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
15.4

>  <PUBCHEM_EXACT_MASS>
638.54854008

>  <PUBCHEM_MOLECULAR_FORMULA>
C39H74O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
639.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
78.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
638.54854008

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
45

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 792-1,2,3,5-Tetramethylbenzene  (10695)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.1103    0.0004    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.2081    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.0009   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.2074   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -1.2087    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.0014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    2.5154   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -2.5141   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -0.0008    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.1464   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -2.1483   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.8642   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.8678   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.0014    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.5562    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    2.6804   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    3.3545    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -2.6784   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -2.5541    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -3.3542    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -0.8875    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    0.8730    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.0122   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10695

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
11 0.15
12 0.15
2 -0.14
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000029C700000001

>  <PUBCHEM_MMFF94_ENERGY>
27.741

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338232773148592151
12423570 1 12540990563738383192
13380535 76 17908697676637619140
161256 15 18125725586792810174
16945 1 18410855464607745413
18185500 45 18340205189502855335
193761 8 17762055437184098080
21040471 1 17906172106823425377
2334 1 17978228592896642191
23402655 69 18195509425909432621
23552423 10 17973453100317469998
241688 4 17906173953648521209
2748010 2 18121221149493634735
29004967 10 18335707104734766915
5084963 1 18130790126122925787
528886 8 18411133675251088194

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.19
2.46
0.62
1.64
0
0
0
0
-1.27
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.526

>  <PUBCHEM_SHAPE_VOLUME>
115.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_791
 OpenBabel04122607053D

 99104  0  0  1  0  0  0  0  0999 V2000
    0.5849    1.1497   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.6308   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -2.4275   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.0671    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    2.3260   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    1.4154    0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -2.1396   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -4.3123   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    0.8986   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    4.0757    0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.4979   -1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -7.7669   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -5.2961   -4.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -5.5901   -5.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -0.9012   -5.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -1.8818   -4.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    2.7471   -4.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -7.6909   -3.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.2047   -6.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    5.4467    4.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.7553    5.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.3188   -6.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    3.0837    6.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    7.3008    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    4.8423    2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    7.2165    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -1.3876    0.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6969   -1.2706   -0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5053   -0.0802   -0.3963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3348   -0.0021    0.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7600    1.1064    0.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8140    0.1896   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -2.8847   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -3.3593   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    0.5475   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    3.1714    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -4.1671   -1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -3.2930   -2.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    2.4919   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    0.5966   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    3.1059    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    3.7020    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -4.1462   -2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -5.3936   -1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -2.1137   -3.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -4.4781   -3.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.7557   -2.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -0.5994   -2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.9264    3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    4.3009    2.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -6.5661   -2.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -5.3157   -3.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -4.4389   -4.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.0741   -4.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -0.6853   -4.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    1.6598   -4.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.6391    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    4.9357   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -6.5294   -2.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -3.2361   -5.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    4.2820    4.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.9099    4.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    0.4379   -4.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    3.0864    4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    6.0987    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701    4.8237    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    6.0459    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -1.4514    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.1169   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.0232   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -0.0550    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.9625    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -0.6279    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    0.1894   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -3.2190   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -5.4524   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.2152   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -5.4255   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    2.6969   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.4488   -2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    1.0287    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    5.2420    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    2.6823    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    4.9902   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -8.4157   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681   -4.3741   -4.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -5.3189   -5.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.1655   -4.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.7389   -5.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    3.5489   -4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -7.3964   -3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -2.2564   -6.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    5.1982    5.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -0.0015    4.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    1.2289   -6.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    2.1458    6.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    7.9651    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    3.9297    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    6.9395    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 32  1  0  0  0  0
  6 39  1  0  0  0  0
  7 33  2  0  0  0  0
  8 34  2  0  0  0  0
  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 39  2  0  0  0  0
 12 51  1  0  0  0  0
 12 85  1  0  0  0  0
 13 52  1  0  0  0  0
 13 86  1  0  0  0  0
 14 53  1  0  0  0  0
 14 87  1  0  0  0  0
 15 54  1  0  0  0  0
 15 88  1  0  0  0  0
 16 55  1  0  0  0  0
 16 89  1  0  0  0  0
 17 56  1  0  0  0  0
 17 90  1  0  0  0  0
 18 59  1  0  0  0  0
 18 91  1  0  0  0  0
 19 60  1  0  0  0  0
 19 92  1  0  0  0  0
 20 61  1  0  0  0  0
 20 93  1  0  0  0  0
 21 62  1  0  0  0  0
 21 94  1  0  0  0  0
 22 63  1  0  0  0  0
 22 95  1  0  0  0  0
 23 64  1  0  0  0  0
 23 96  1  0  0  0  0
 24 65  1  0  0  0  0
 24 97  1  0  0  0  0
 25 66  1  0  0  0  0
 25 98  1  0  0  0  0
 26 67  1  0  0  0  0
 26 99  1  0  0  0  0
 27  2  1  0  0  0  0
 27 28  1  6  0  0  0
 27 68  1  0  0  0  0
 28 30  1  1  0  0  0
 28 69  1  0  0  0  0
 28  3  1  0  0  0  0
 29 27  1  1  0  0  0
 29 70  1  0  0  0  0
 29  4  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  1  0  0  0
 31 29  1  6  0  0  0
 31 72  1  0  0  0  0
 31  5  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 43  2  0  0  0  0
 37 44  1  0  0  0  0
 38 45  2  0  0  0  0
 38 46  1  0  0  0  0
 39 42  1  0  0  0  0
 40 47  2  0  0  0  0
 40 48  1  0  0  0  0
 41 49  2  0  0  0  0
 41 50  1  0  0  0  0
 42 57  2  0  0  0  0
 42 58  1  0  0  0  0
 43 52  1  0  0  0  0
 43 75  1  0  0  0  0
 44 51  2  0  0  0  0
 44 76  1  0  0  0  0
 45 54  1  0  0  0  0
 45 77  1  0  0  0  0
 46 53  2  0  0  0  0
 46 78  1  0  0  0  0
 47 56  1  0  0  0  0
 47 79  1  0  0  0  0
 48 55  2  0  0  0  0
 48 80  1  0  0  0  0
 49 62  1  0  0  0  0
 49 81  1  0  0  0  0
 50 61  2  0  0  0  0
 50 82  1  0  0  0  0
 51 59  1  0  0  0  0
 52 59  2  0  0  0  0
 53 60  1  0  0  0  0
 54 60  2  0  0  0  0
 55 63  1  0  0  0  0
 56 63  2  0  0  0  0
 57 66  1  0  0  0  0
 57 83  1  0  0  0  0
 58 65  2  0  0  0  0
 58 84  1  0  0  0  0
 61 64  1  0  0  0  0
 62 64  2  0  0  0  0
 65 67  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
65238

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1680

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

>  <PUBCHEM_CACTVS_HBOND_DONOR>
15

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAAABVAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgZJzKCNRqicQElwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-3,4,5,6-tetragalloyloxytetrahydropyran-2-yl]methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QJYNZEYHSMRWBK-NIKIMHBISA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
940.11818112

>  <PUBCHEM_MOLECULAR_FORMULA>
C41H32O26

>  <PUBCHEM_MOLECULAR_WEIGHT>
940.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
444

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
940.11818112

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
67

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
27  2  5
28  3  6
30  32  5
37  43  8
37  44  8
38  45  8
38  46  8
29  4  6
40  47  8
40  48  8
41  49  8
41  50  8
42  57  8
42  58  8
43  52  8
44  51  8
45  54  8
46  53  8
47  56  8
48  55  8
49  62  8
31  5  5
50  61  8
51  59  8
52  59  8
53  60  8
54  60  8
55  63  8
56  63  8
57  66  8
58  65  8
61  64  8
62  64  8
65  67  8
66  67  8

$$$$
NMPC 790-1,2-15,16-Diepoxyhexadecane (543423)
 OpenBabel04122607053D

 48 49  0  0  1  0  0  0  0  0999 V2000
    9.3762   -0.4259    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3833    0.4258    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2530    0.1603   -0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2344   -0.2081   -0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874   -0.6373   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703    0.5900   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501    0.2612   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -0.3096   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595    0.7935    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8990   -0.7545    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -0.5149   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    0.5165   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    0.3880   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -0.3367   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -0.4394   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    0.4900   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    0.4134   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.4124   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    0.6185   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3572   -0.7311   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -1.3402   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -1.2383    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977    1.2519    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027    1.2352   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    0.9443    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    0.8929   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -0.9491    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129   -0.9787   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268    0.7336    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506    1.6903    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4090   -0.6319    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4888   -1.6566    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -1.1814   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -1.1556    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    1.1564    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    1.1853   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.0628    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    1.0132   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.0066   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.9754    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -1.0722    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -1.1149   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    1.1497    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    1.1313   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    1.0991    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.0358   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.0884   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.0368    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  6  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
543423

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
23
5
19
18
24
2
33
29
22
4
28
26
3
34
15
25
37
36
7
16
21
10
9
8
30
32
20
27
11
13
31
12
14
17
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.3
10 -0.05
19 0.1
2 -0.3
20 0.1
29 0.1
3 -0.05
30 0.1
31 0.1
32 0.1
4 -0.05
5 0.09
6 0.09
9 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00084ABF00000001

>  <PUBCHEM_MMFF94_ENERGY>
7.8358

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 16845855711189201083
11638347 137 17822007589258972954
14123256 10 18410856555350103567
14202775 3 16950286191297070514
14251764 18 18410856542459920384
14251764 46 16774079574536391638
14428016 248 15698284429677517224
15510794 2 18335144180836668010
155225 1 16773792633348377408
16120349 18 18201715193916578088
18335252 98 18411419484129485830
20621476 8 8862942771115914507
21095086 128 14490189418614342857
21362267 2 17131533008451743320
21362267 20 16805608100829023259
21362267 313 18268709411863487698
22224240 67 18412824690519031646
232437 2 16877661262296565626
23521765 1 18341895190377327511
23581129 1 18409449184756236327
246663 6 18040437689723265581
33684 2 18410573980856483854
59682541 35 18412544322878609034
67123 10 18411136943694807092
8209 1 18273496771189618885

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
37.93
0.84
0.75
0.22
0
-0.08
-0.15
-6.6
-0.05
-0.04
-0.06
0
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
670.285

>  <PUBCHEM_SHAPE_VOLUME>
224.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 789-1,2 Epoxide-humulene (5318105)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
    2.1398    1.9210   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.6861   -0.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -0.5917   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    1.6360    0.5834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2732    2.5054    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.8236   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -0.5789    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -0.7536   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    1.7105   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.7445    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -1.8264   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    0.9105    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -1.5598    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -0.1662    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.8080   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -2.1327   -1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.6428   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.3976    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    3.1098   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    3.2231    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -2.7365    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.9382   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -0.4832    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -1.5045    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    0.2544    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    0.0788   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -1.6839   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -0.7693   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.5484    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.9454    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -2.3314    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -1.6571    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.0069    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.1348   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    2.8569   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    1.2784   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    1.4034   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -1.2437   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -2.9169   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -2.4973   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318105

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
16
11
8
15
13
9
7
14
12
4
10
3
2
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
10 -0.29
11 -0.28
12 -0.29
13 0.14
14 0.14
15 0.14
16 0.14
17 0.1
18 0.1
2 -0.05
29 0.15
3 0.09
30 0.15
4 -0.05
5 0.23
6 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 3 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005125D900000005

>  <PUBCHEM_MMFF94_ENERGY>
33.1139

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17902518412567832152
10759866 29 17750245711908408198
10967382 1 18051138282518095803
11086676 242 18334862739870899850
11132069 177 18341613741191623722
11321824 6 18267567044814823771
12011746 2 18339371755757927063
12382932 28 18341048506352563320
13140716 1 18411136973822888672
1420 336 18340207521702012019
14251711 518 18196655309307183099
15775835 57 18262250914652540089
15852999 172 17538824902679638445
15881359 60 18339342124688874351
16945 1 18264491693501055088
19930374 2 17537980486639945992
20388701 513 18339065069418186490
20645476 183 17532384058084737298
21160774 45 18336836272958929341
22721475 48 18339089202348922425
22802520 49 18196956541307509202
2334 1 18194683893521771384
23419403 2 16551376917593384259
23559900 14 18198348352210932854
238 59 17829298338787606461
2748010 2 18411133679630711248
2897 32 17474112480312406521
66348 1 17690000029120935179

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.63
2.96
1.26
1.56
0.42
-0.22
-0.64
0.12
-0.99
-0.41
-0.19
-0.15
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.673

>  <PUBCHEM_SHAPE_VOLUME>
191.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 788-1,1-dimetykethyl ester (10908)
 OpenBabel04122607053D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.2006   -0.7755   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    1.2261    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    0.8016   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.1062   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.7890    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    0.0028   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.8691    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    0.2413   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.1401   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.7107   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.7634    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -1.7538   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -0.6380   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    1.6897    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.1383    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.2146    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.4913   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -1.4900    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.2408   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10908

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.66
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002A9C00000001

>  <PUBCHEM_MMFF94_ENERGY>
19.0047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14648907568817023905
14390081 3 7997966860480558198
21040471 1 17389358447324723461
23552423 10 18333734640977912846
24536 1 18131347488381923650
29004967 10 17750517475768637067
369184 2 15267050407349894174
5084963 1 18334857233780874146
5943 1 15003251145487078177

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.98
1.23
1.02
1.34
0
0.01
-0.9
0
-0.13
0
-0.48
0.32
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.707

>  <PUBCHEM_SHAPE_VOLUME>
96.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 787-1,1-Dimethylhydrazine (5976)
 OpenBabel04122607053D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0030   -0.0026    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356    1.3409   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.5563   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.7820   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.5807   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -1.5787    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    0.0269    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.8124    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.8138   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.3686    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.9190    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    1.3631   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5976

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.54
11 0.36
12 0.36
2 -0.72
3 0.27
4 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000175800000001

>  <PUBCHEM_MMFF94_ENERGY>
6.1824

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8718835283652916534
20096714 4 17111845423484021013
21015797 1 9798817398765261506
5943 1 10858643709120090430

>  <PUBCHEM_SHAPE_MULTIPOLES>
72.36
1.4
1.21
0.61
0.04
0.43
-0.01
-0.51
-0.08
-0.03
-0.08
0
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
115.936

>  <PUBCHEM_SHAPE_VOLUME>
52.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 786- Naphthalene, decahedron-1,1-dimethyl- (557347)
 OpenBabel04122607053D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -0.1122    0.4067   -0.3295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5720   -0.9587    0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3905    0.7145   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    1.5167    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -2.0978   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -0.4865   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -1.2669   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -1.8229    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.1958   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -0.1520    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    1.9524   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.9988    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    0.3347   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.9137    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    2.4744   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.6513    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -2.2413   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -3.0390    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   -0.3199   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.5584   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -2.2078    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.4076   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.8391    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.6269   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.1925   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    1.9830    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.1038    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.3780   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    2.1057   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    1.8379   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.8691   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.1918    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    1.1239    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    1.9225    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
557347

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 11 12 hydrophobe
6 1 2 3 5 6 8 rings
6 1 2 4 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008812300000001

>  <PUBCHEM_MMFF94_ENERGY>
23.4133

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.238

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14596601683365127864
12524768 44 18188209913460429629
12696612 119 18335985272412677111
12932764 1 17846501482319780613
14128692 85 18268157456857564694
14648413 74 18260836964169178117
14817 1 14819607672452589218
15775835 57 18201726192636219897
16945 1 18338522910916154575
17990270 104 18336266734557343811
193761 8 18337676437461020550
19973954 147 18408888412636096693
20201158 50 18267020566140116911
20511035 2 18342449318505021543
21040471 1 18196089065229591466
21501502 16 18410858746084221799
22802520 49 17765745750626237748
230 275 18411129260035244329
2334 1 18339362001713286655
23552423 10 18335422374172910735
241688 4 17903355905404624928
2748010 2 18410856602784758455
2897 32 18338239271238971031
5084963 1 18343025492688997457
528886 8 18336551611200647076
53812653 166 18342732992758032994
63268167 104 18267590100162189683
66348 1 18122624950964391183
7364860 26 18342459235874508828

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.74
2.26
0.91
1.77
0.35
0.22
-0.4
-0.05
-0.63
-0.2
-0.4
-0.27
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
496.262

>  <PUBCHEM_SHAPE_VOLUME>
144

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 785-1,1-Diethoxy-3-methylbutane (19695)
 OpenBabel04122607053D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.3274   -1.3528    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    0.6956    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    0.0388    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.6993    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.0092   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.0423   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    0.8162    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.0996   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    2.0487   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -3.5003    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    2.7054    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.9806    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    0.7508    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.7311    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.0296   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.7097   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.4386   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.9442   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.8581    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    0.3339    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.8438    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -2.1438   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.6286   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.0930   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.6322    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -4.1052   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -3.4719    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -3.9917    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    3.7511   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.6637    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1785   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19695

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
13
14
5
10
16
9
7
8
11
2
12
15
3
17
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
5 0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00004CEF00000001

>  <PUBCHEM_MMFF94_ENERGY>
17.1524

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.262

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409450310227617596
12759256 9 18337378353734818050
14817 1 11158997098690076959
17841504 4 18192443965419757083
18380122 1 17895482526477651577
19021347 4 18122630714857923298
20711985 344 16966873157272426779
21061003 4 18045789974814797547
21499 59 18265889344837522405
21524375 3 18200593742772797852
23211744 41 17676759968056004081
23552423 10 18342173349998014247
23598291 2 18131071494042140837
2748010 2 18191318275728993358
305870 269 18411419535379326185
3071541 236 17763165235358917960
58734987 140 18049703153571693837
7364860 26 18340492170601278761
81228 2 17039786171604417818

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.4
3.57
0.9
3.06
2.21
-0.18
-2.14
0.24
-4.85
0.32
0.67
-0.02
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.692

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 784-1,14-octadecadienoic acid (22169124)
 OpenBabel04122607053D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.0024    0.1437    0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -0.3327   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -2.2310    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -2.7068   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -1.9642   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -2.9186    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.4164    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -3.3114    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -1.0999   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -2.2739   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -0.5784    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.9358   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -0.2518   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.2084   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    1.5480   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    2.1369    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.9047    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    3.3159    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    4.0964   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    4.6670    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -2.9805    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -1.3107    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -1.9644   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -3.6431   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -2.8932   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.2475   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -3.7108    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -2.0144    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -2.1501    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.5065    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -4.2536   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -3.5184    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351   -2.0027   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -0.3573   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -2.6439   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -2.1839   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.3324    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -1.3363    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.9157    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    0.1849   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    1.4683    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    2.2074   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.5644    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    3.2682    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    4.8717    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    3.8970   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    3.1370   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    4.7713   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7648    0.3582   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    3.9966    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    4.7987   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    5.6417    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 49  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22169124

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
105
2
20
125
15
48
42
99
91
138
112
115
152
3
101
47
27
98
64
26
113
157
207
214
179
41
78
120
175
60
93
58
206
191
171
61
135
142
4
130
173
215
22
10
14
153
85
146
136
7
204
202
195
197
76
139
147
77
57
160
94
151
205
69
194
33
118
5
86
140
155
137
68
13
126
128
75
95
117
149
100
116
143
104
88
67
106
134
9
80
53
6
55
30
87
21
124
103
159
50
168
165
54
97
23
133
34
49
177
44
193
189
184
114
90
166
111
170
36
158
16
185
161
8
51
43
79
11
198
129
178
192
25
74
163
17
210
107
150
89
81
145
162
32
96
141
28
62
29
172
180
154
203
132
176
37
182
71
122
167
73
148
181
19
119
92
121
70
52
109
199
102
39
186
66
12
201
108
127
56
65
144
18
212
46
183
190
208
31
83
123
209
84
211
72
187
40
59
174
156
35
169
24
196
38
164
45
213
131
200
188
63
110

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.14
11 0.06
12 -0.29
13 0.66
14 -0.29
15 0.28
16 -0.29
17 0.14
18 -0.29
2 -0.57
39 0.15
40 0.15
43 0.15
46 0.15
49 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 13 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0152462400000001

>  <PUBCHEM_MMFF94_ENERGY>
1.1187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18339083803981850136
11273773 38 18046634683429555876
14681490 219 18410856533922934852
15003188 8 18126838524947374168
15322535 138 16900174063212481321
15483637 11 18049443643084796845
20621476 13 18193842763221958512
21315763 76 18413107290307688642
21344244 78 17899674805522827330
21860390 5 18271537502073491374
3014063 31 18410013208768181156
5047190 2 18270130002572894833
5312510 48 18410576206008434315

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
13.52
6.64
0.94
24.16
8.38
0.11
-5.15
2.82
-5.71
-0.78
0.29
-0.2
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
739.637

>  <PUBCHEM_SHAPE_VOLUME>
250.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 783-1,1,5-Trimethyl-1,2-dihydronaphthalene (91722674)
 OpenBabel04122607053D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7719    0.3645    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.5670   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.0156   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.5576    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.4255    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    1.4406   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -2.1315   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -1.9150    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.8466   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -0.3849    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.0067   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.8934   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -1.5397    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -0.9634   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -1.2789   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.3382    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    1.3990    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.2737    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330    1.2005   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.4316   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.5181   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -3.1435   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -2.7561    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    2.7415   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    3.0042   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    1.0423   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -2.0816    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -2.2222   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.2134   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91722674

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.14
11 -0.15
12 -0.15
13 0.14
2 -0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 0.03
7 -0.29
8 -0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 5 6 hydrophobe
6 1 2 3 4 7 8 rings
6 2 4 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
057793B200000001

>  <PUBCHEM_MMFF94_ENERGY>
41.6261

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194397792970810430
11206711 2 18122345936982894556
12202030 40 15936404559172366482
12382932 28 18340758317298626712
12423570 1 18115876376179259897
12524768 44 18342183228291108190
13140716 1 18411136909377299610
13172582 1 18340774727951920146
13380535 21 18265913508386397804
14614273 12 18048586320330562181
14617773 55 17916873550839353907
15775835 57 18337399326060130965
16945 1 18121777489402671212
17844478 74 17895772788656730681
193761 8 18338232803150182958
19973954 147 18338515373343554110
21501502 16 18339924938707894606
2334 1 18411135887333448750
23552423 10 18191868035853634006
23559900 14 18343313574523109948
241688 4 18410287021259290474
25 1 17756414977125844413
2748010 2 18410009935749712260
2897 32 18265614471082685532
353137 74 17978503457792194203
5084963 1 18272645766332731083
5255222 1 18267025148675166329
528886 8 18266449919415143785
63268167 104 18411981364425092800
66348 1 17617940227517263796
7364860 26 18271524320786989800

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
3.95
2.39
0.87
0.79
0.25
-0.22
-0.11
0.02
0.29
0.22
-0.55
-0.1
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
569.944

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 782-1,1,3-Trimethylcyclopentane  (20615)
 OpenBabel04122607053D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.0391    0.1036    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    0.9734    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.1697   -0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4988   -1.3276   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.2584    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    0.5965   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.1459    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.5970    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.9671   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    1.1216    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.2706   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -2.0783    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -1.6417   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -2.0018   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -1.4436    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    0.6041   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    1.6158   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.0481   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -0.2246    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.4754    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    1.1685    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    1.6395   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -0.0249   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    0.5080    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20615

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000508700000001

>  <PUBCHEM_MMFF94_ENERGY>
20.1291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17397315883536720278
137420 1 14461572249105635423
20653085 51 17608405576562288012
21040471 1 18412545405363419743
23235685 24 18410296895357591765
23552423 10 18260832578944362798
24536 1 18334574646286334119
29004967 10 15719656693949124160
5084963 1 18265337213763878935

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.97
1.25
1.03
1.14
0.37
0.01
-0.73
0.21
0.15
-0.05
-0.68
-0.14
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.391

>  <PUBCHEM_SHAPE_VOLUME>
101.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 780_522555
 OpenBabel04122607053D

 46 47  0  0  1  0  0  0  0  0999 V2000
    0.5167    0.5810   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5162   -0.5804   -0.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9543    0.0662   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.0659   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.2347   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -0.8936    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.2346   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    0.8926    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    0.7439   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -1.3808    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -0.7441   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    1.3795    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.5538   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -1.5510   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -0.2166    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.2152    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    1.1599    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.1606    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -0.4752   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    0.4766   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    1.8709    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    1.8655   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -1.7911    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -0.4024    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -1.8716    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -1.8646   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    1.7903    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.4003    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    1.6005   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.2406   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -2.0070    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -2.0119    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -1.6008   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -0.2399   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    2.0066    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    2.0097    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    1.1026   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    1.8832   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    2.4766   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -2.4760   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.1005   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -1.8772   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.6002    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.3259    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.5987    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.3283    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  1  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522555

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
8
6
11
12
4
1
13
15
3
9
14
10
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
6 3 5 6 9 10 15 rings
6 4 7 8 11 12 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F93B00000005

>  <PUBCHEM_MMFF94_ENERGY>
28.3756

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18131356284802110393
12107183 9 17762336920513282915
12236239 1 18410856581114626075
12251169 10 18410855455833194507
12500047 106 16845286168249945302
12596602 18 18410856598315601434
12670546 56 18341607144106149561
12892183 10 18410575071778177403
13288520 33 12829201170498503136
13296908 3 17240756264059859364
13544653 18 16877661244937296198
14251764 3 15697998530789539018
14252887 29 17675924283552890802
14386348 63 15647053763338957737
14943859 89 16200149898000095534
15375358 24 15719388451481685937
15375462 189 18334007285802426616
15375462 478 18409731759555928165
17834072 33 18334575784426287218
17862501 102 18341891926650705303
1813 80 17604156930440959654
19050596 39 18410856576830215018
19422 9 18409445890859387106
19862831 5 9223231844827267116
200 152 18259978301917961831
20233049 118 17704074005938115504
20279233 1 15719110262139126098
20432913 95 17458063763495350875
20645477 56 16630240389706972488
20645477 70 17603852391310839226
20671657 53 13984669143676674479
20871999 31 11530484428348677155
21065198 48 18410855447243260225
212916 134 17275094012222002298
21499 59 12607401096184231917
22854114 59 17821728342626236834
23048698 100 18333731325136332568
231179 274 15339117922867660594
23175994 123 16153429450255672413
23184049 59 18334295361764030510
23382010 3 10879694477703819437
23402539 116 17418369212332531429
23557571 272 16415208913996089189
23559900 14 17346333574230653028
25 1 12751522881435245628
26918003 58 17167861967432545737
4028521 119 14692574290851515651
42 15 18259985963559317258
474 4 17972600158857976564
5104073 3 18410855507372802962
573450 72 18342735213308950523
633830 44 15841551855538868496
77492 1 18410574023806157004
83771 10 17603863390747983756
9882013 296 18410573976561516585

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
9.45
1.56
1.29
0.01
0
-0.2
0
3.65
0
-0.24
0
0
-1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.306

>  <PUBCHEM_SHAPE_VOLUME>
194

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_779 65238
 OpenBabel04122607053D

 99104  0  0  1  0  0  0  0  0999 V2000
    0.2457   -1.3014    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    2.1997   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.1746   -1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.0422    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -1.0438    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -2.9339    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    2.9106   -2.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    1.2201   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    3.1422    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -3.1340    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -3.0690    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    7.7456   -1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    5.5501   -1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -1.7432   -6.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    2.3795   -6.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    0.4388   -2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807    4.9541   -0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    7.8106   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    0.1386   -7.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.3384    5.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -4.1743    6.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9811    2.8897   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -1.8975    7.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -7.1558    2.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -7.3835    3.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -8.4878    3.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.8935   -0.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1606    0.1830   -0.7486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1083    0.6440    0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0990   -1.2719   -0.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6414    4.2758   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.5644   -3.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -3.5635    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    2.3234   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3552   -4.8060    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    4.3367   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    5.4770   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6052    6.6929   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    5.5406   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -0.7082   -5.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2233    1.4203   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5045   -0.3676   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
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 25 98  1  0  0  0  0
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 27  2  1  0  0  0  0
 27 28  1  1  0  0  0
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 28  3  1  0  0  0  0
 28 30  1  1  0  0  0
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 29  4  1  0  0  0  0
 29 27  1  6  0  0  0
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 30 32  1  0  0  0  0
 30 71  1  6  0  0  0
 31  5  1  0  0  0  0
 31 29  1  6  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 37  1  0  0  0  0
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 53 60  1  0  0  0  0
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 61 64  1  0  0  0  0
 62 64  2  0  0  0  0
 65 67  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
>  <PUBCHEM_BONDANNOTATIONS>
27  2  5
28  3  6
30  32  5
37  43  8
37  44  8
38  45  8
38  46  8
29  4  6
40  47  8
40  48  8
41  49  8
41  50  8
42  57  8
42  58  8
43  52  8
44  51  8
45  54  8
46  53  8
47  56  8
48  55  8
49  62  8
31  5  5
50  61  8
51  59  8
52  59  8
53  60  8
54  60  8
55  63  8
56  63  8
57  66  8
58  65  8
61  64  8
62  64  8
65  67  8
66  67  8

>  <StdInChI>
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

>  <StdInChIKey>
QJYNZEYHSMRWBK-NIKIMHBISA-N

>  <AuxInfo>
1/0/N:57,58,45,46,43,44,47,48,49,50,32,42,38,37,40,41,66,65,54,53,52,51,56,55,62,61,30,67,60,59,63,64,28,27,29,39,34,33,35,36,31,25,24,15,14,13,12,17,16,21,20,26,19,18,22,23,11,8,7,9,10,6,1,3,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)(25,26)(42,43)(44,45)(46,47)(48,49)(50,51)/it:im/rA:99cOOOOOOOOOOOOOOOOOOOOOOOOOOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;s2;s3s27;s4s27;s1s28;s1s5s29;s6s30;s2d7;s3d8;s4d9;s5d10;s33;s34;s6d11;s35;s36;s39;d37;s37;d38;s38;d40;s40;d41;s41;s12d44;s13s43;s14d46;s15s45;s16d48;s17s47;d42;s42;s18s51d52;s19s53d54;s20d50;s21s49;s22s55d56;s23s61d62;s24d58;s25s57;s26s65d66;s27;s28;s29;s30;s31;s32;s32;s43;s44;s45;s46;s47;s48;s49;s50;s57;s58;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:.2457,-1.3014,.9479;.1077,2.1997,-1.0646;1.7727,.1746,-1.9404;-2.3689,1.0422,.0983;-1.7469,-1.0438,1.9169;2.5543,-2.9339,.8227;-.6953,2.9106,-2.9448;3.5992,1.2201,-1.5497;-2.2465,3.1422,.3822;-1.4673,-3.134,2.2162;4.6475,-3.069,1.21;-.0555,7.7456,-1.0987;4.0056,5.5501,-1.4911;3.0297,-1.7432,-6.4229;5.1504,2.3795,-6.0578;-6.8573,.4388,-2.0357;-6.5807,4.9541,-.9929;2.6164,7.8106,-1.0387;4.6286,.1386,-7.4772;-4.3651,.3384,5.9394;-3.4771,-4.1743,6.5692;-7.9811,2.8897,-1.9781;-4.6014,-1.8975,7.4301;.7623,-7.1558,2.7801;5.3551,-7.3835,3.4279;2.9255,-8.4878,3.6908;-.2086,.8935,-.9165;1.1606,.183,-.7486;-1.1083,.644,.3355;1.099,-1.2719,-.2032;-1.1113,-.8547,.7493;2.5135,-1.738,.2226;-.0189,3.0738,-1.9383;2.8384,.6659,-2.3339;-2.89,2.168,.0031;-1.9155,-2.0636,2.6183;.6414,4.2758,-1.7461;3.1894,.5644,-3.6673;3.5258,-3.5635,1.2925;-4.1751,2.3234,-.5167;-2.5823,-1.9977,3.843;3.3552,-4.806,1.9035;2.0544,4.3367,-1.744;-.0711,5.477,-1.5313;3.9572,1.586,-4.273;2.8341,-.56,-4.4537;-4.7927,3.5984,-.5269;-4.9188,1.2424,-1.0579;-2.7076,-3.146,4.6654;-3.1637,-.7964,4.324;.6052,6.6929,-1.2935;2.7457,5.5406,-1.5012;3.3202,-.7082,-5.7663;4.4441,1.4537,-5.5828;-6.2233,1.4203,-1.5658;-6.0921,3.7955,-1.0259;4.4676,-5.5318,2.4;2.077,-5.4012,2.0566;2.0166,6.7255,-1.2688;4.1474,.2902,-6.3256;-3.8564,-.7459,5.5516;-3.3949,-3.1165,5.8925;-6.8142,2.7019,-1.5436;-3.9776,-1.9125,6.3362;1.9144,-6.6616,2.6671;4.3261,-6.7902,3.012;3.0439,-7.3595,3.1452;-.7225,.4873,-1.7977;1.7024,.7651,.0108;-.6933,1.1925,1.1902;.7078,-1.9661,-.9557;-1.6067,-1.4572,-.0221;3.1509,-1.7718,-.666;2.9341,-1.0027,.9177;2.6023,3.499,-1.9279;-1.0952,5.4705,-1.5341;4.1778,2.4426,-3.7539;2.2375,-1.2976,-4.0637;-4.2983,4.418,-.1616;-4.5161,.3006,-1.0916;-2.2943,-4.0384,4.3784;-3.0928,.0684,3.7789;5.4151,-5.15,2.321;1.2369,-4.9198,1.7212;-.9353,7.7385,-1.1132;4.4707,4.8149,-1.6279;2.5309,-2.3783,-6.0712;5.3312,3.093,-5.5728;-6.5045,-.3676,-2.0577;-6.1125,5.623,-.6609;3.4961,7.85,-1.013;5.1726,.7412,-7.8179;-4.2969,1.0721,5.4575;-3.11,-4.9203,6.277;-8.4599,2.2261,-2.3013;-4.9808,-1.1615,7.7278;.0527,-6.7275,2.4828;6.1505,-7.0151,3.3361;2.137,-8.8667,3.7847;

>  <Formula>
C41 H32 O26

>  <Mw>
940.6772

>  <SMILES>
O1[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])([C@@]1([H])C([H])([H])OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O

>  <CSID>
58735

$$$$
NMPC_ID_778
 OpenBabel04122607053D

116115  0  0  1  0  0  0  0  0999 V2000
    0.9153   -0.1195    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    0.4522   -1.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.3214    2.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -0.9917   -3.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.7658    1.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -0.4238   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -0.4706   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    2.6998   -4.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    3.6981   -5.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277   -1.5767   -8.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -1.7326   -8.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680    8.1835   -8.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5618    7.0459   -7.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    0.9503   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    0.4831   -2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    2.9907   -3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0788   -0.3500   -9.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    5.1406   -5.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486    9.5752   -8.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   -0.5207   -7.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    7.0844   -6.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    1.2712    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.2860   -3.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.7256   -2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -0.3945  -10.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8406    9.8722   -8.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    5.2936   -5.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.1400   -6.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    7.1170   -6.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    0.2193    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774   -1.6232  -11.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551    9.7541   -9.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    1.3925   -3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -1.0321   -4.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -1.2082   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    4.9780   -6.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    5.8061   -7.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    0.1464    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.0741    0.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6951   -1.7215  -11.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737   10.7060  -10.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    0.1439   -2.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -0.5600   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    1.3661    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.6895   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.2137   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -1.5021   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.2383   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    2.7041   -4.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    1.6815   -4.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    3.4086   -6.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    3.6481   -5.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -2.4904   -8.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -1.5151   -7.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.9129   -9.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -2.6358   -7.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    8.0764   -9.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913    8.0843   -9.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    7.0675   -7.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298    6.0899   -8.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.7470   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.0117   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166    0.3521   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.5219   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    4.0245   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    2.3978   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1667   -0.2532   -9.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    0.5666   -8.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    5.7868   -6.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    5.5095   -4.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891   10.3283   -8.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    9.6955   -7.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    0.3440   -8.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.7327   -7.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    7.9554   -5.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    6.2077   -5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.4059    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.2385    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.1326   -4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.3259   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    3.5383   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    2.7877   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.5135  -11.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -0.3604  -10.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   10.8830   -7.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    9.1966   -7.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    6.3116   -4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    4.6506   -4.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079    0.0138   -6.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.8313   -6.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    7.9301   -7.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    7.3301   -5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -0.7784    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.4973    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -1.5740  -12.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509   -2.5395  -11.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7054    9.9686   -9.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6301    8.7258   -9.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.3567   -4.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    1.3425   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -1.9203   -3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -2.2235   -5.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    4.0108   -6.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587    5.4799   -8.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7628    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1399   -0.8282  -11.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183   -2.5941  -12.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0941   -1.8314  -10.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2199   11.7421  -10.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8006   10.6132  -11.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438   10.4912  -10.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -0.6439   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.5305   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    1.4528    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.0959    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.3813    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 38  2  0  0  0  0
  4 42  2  0  0  0  0
  5 44  1  0  0  0  0
  5116  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 15  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 18  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 20  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 21  1  0  0  0  0
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 14 62  1  0  0  0  0
 15 23  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 16 24  1  0  0  0  0
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 16 66  1  0  0  0  0
 17 25  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 18 27  1  0  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 26  1  0  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 28  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 21 29  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 30  1  0  0  0  0
 22 77  1  0  0  0  0
 22 78  1  0  0  0  0
 23 34  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 24 33  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 31  1  0  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 32  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 27 36  1  0  0  0  0
 27 87  1  0  0  0  0
 27 88  1  0  0  0  0
 28 35  1  0  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 29 37  1  0  0  0  0
 29 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 38  1  0  0  0  0
 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 31 40  1  0  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 41  1  0  0  0  0
 32 97  1  0  0  0  0
 32 98  1  0  0  0  0
 33 42  1  0  0  0  0
 33 99  1  0  0  0  0
 33100  1  0  0  0  0
 34 35  2  0  0  0  0
 34101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  2  0  0  0  0
 36103  1  0  0  0  0
 37104  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39105  1  1  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 41111  1  0  0  0  0
 43112  1  0  0  0  0
 43113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
5497164

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
671

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
36

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [3-hydroxy-2-[(Z)-1-oxooctadec-9-enoxy]propyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[3-hydroxy-2-[(<I>Z</I>)-octadec-9-enoyl]oxypropyl] (<I>Z</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(Z)-octadec-9-enoyl]oxy-3-oxidanyl-propyl] (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [3-hydroxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-

>  <PUBCHEM_IUPAC_INCHIKEY>
AFSHUZFNMVJNKX-CLFAGFIQSA-N

>  <PUBCHEM_XLOGP3_AA>
14.3

>  <PUBCHEM_EXACT_MASS>
620.53797539

>  <PUBCHEM_MOLECULAR_FORMULA>
C39H72O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
621.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
72.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
620.53797539

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
39  105  3

$$$$
NMPC 777(225063)
 OpenBabel04122607053D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.4849   -0.7830    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    2.9610   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -1.4863   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -3.2555   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    0.0774    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.2255   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.1489   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.5589   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.3634   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -0.2057    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    2.0676   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -1.1156   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.6267   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.6345   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    0.7359   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -2.5540    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -3.2242    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    3.6712    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    2.2379   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -1.4349   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.1855   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -0.2112   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    0.3501    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -1.2746    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0611    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    3.1365   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    1.1107   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -3.6819    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.4888    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -3.9812    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -2.4088   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    3.3188    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    3.5600    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    4.7316    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
225063

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
11 -0.18
12 0.09
13 0.08
14 0.08
15 -0.15
16 0.42
17 0.06
18 0.28
19 0.15
2 -0.36
26 0.15
27 0.15
3 -0.53
31 0.45
4 -0.57
5 0.42
6 0.08
7 0.03
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
3 5 9 10 hydrophobe
6 1 5 6 7 8 11 rings
6 6 7 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_CONFORMER_ID>
00036F2700000001

>  <PUBCHEM_MMFF94_ENERGY>
70.8869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18337681827771265898
10967382 1 18338237175474441036
11578080 2 17414960675005775193
11680986 33 18192998351171408240
116883 192 17261021126685082111
12382932 28 18049720711482363232
12553582 1 18122343480335414807
13140716 1 18337393867378224651
13380535 76 18051966215048494372
13583140 156 16302573958862101893
14178342 30 18269264682178351185
14790565 3 18266482995370747340
16945 1 18411139117153974271
193761 8 17978511163353822470
19591789 44 18049177844964894366
20645477 70 18410285926791794367
20905425 154 17836082269606686134
21041028 32 17761510096607127291
21501502 16 17904758878004929767
21524375 3 18266740375189569302
2255824 54 18412263947603599101
23184049 29 17398950475128219114
2334 1 18121783000051570215
23388829 49 18268136583179304103
23419403 2 14353317736239033219
257057 1 17832120754823077871
2748010 2 18119538875307422239
3071541 236 17615387590982915489
34934 24 18050280362895756229
352729 6 17835239326282223332
589210 1 17978512267113009666
7364860 26 18412543197703042645
7832392 63 18125721184546452585
81228 2 17111843769742147217

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
4.44
4.11
1
2.81
0.27
0.19
-0.73
-0.08
-2.9
0.82
0.45
0.33
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
743.674

>  <PUBCHEM_SHAPE_VOLUME>
194

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 776-1-(5-Bicylco[2.2.1]heptyl)ethylamine (161455)
 OpenBabel04122607053D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.3986   -1.2745   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.8919   -0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7432    0.8956   -0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5052    0.2213   -0.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7655   -0.1042   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.4428   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.2780    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -0.0324    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.0799    0.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6887    1.1013    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.7491   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.6733   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.4277   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.6939   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.3579   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    2.2509   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.8383    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -1.5508    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.1343    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.2946    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.4155    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2671    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    0.8564    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    1.3727   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.9880    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -2.0860   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -1.4688    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  1  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161455

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
9
14
4
11
10
13
6
1
12
3
7
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
26 0.36
27 0.36
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000276AF00000008

>  <PUBCHEM_MMFF94_ENERGY>
25.0975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041565852724575416
12423570 1 10078262552799778967
12524768 44 18410290302814790548
13024252 1 17676196987858236173
137420 1 9708336409841876711
16945 1 18189630508205736725
20645464 45 18259699004231149026
20653085 51 17987519212785494501
21040471 1 18115308860691108877
21922407 69 16917070009435390026
23552423 10 18409443674624600998
29004967 10 18187931724049265440
369184 2 18412538812467223137
5084963 1 17774991337381902062

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.27
1.41
1.06
2.13
0
-0.04
-0.16
-0.35
0.2
-0.06
-0.54
0.1
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
416.342

>  <PUBCHEM_SHAPE_VOLUME>
119.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 775-1-(4-Isopropylphenyl)-3-(2-furyl)propane (589723)
 OpenBabel04122607053D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.7689    0.7811    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -0.8406   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.2590    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    0.2303    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -0.5641   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -0.0461   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -1.5036    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    0.7249   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.5942   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.9839    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.3353   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    0.7099    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.2389   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -0.3121    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -0.1349   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    1.2033   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    1.7176    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.6221   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    0.0514   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -0.4851    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -2.1739    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.7022   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -2.3473   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -1.8016    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.5354    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -2.6031   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    1.9951    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -2.1494   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    1.6816    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    0.8119    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -0.0073    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    0.9022   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078    1.3463   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    2.2315   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -0.8561   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    1.7275   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    2.6802    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
589723

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
66
39
114
88
107
127
37
128
80
92
100
69
131
40
117
111
27
129
32
63
116
35
71
99
58
97
79
94
91
105
85
115
121
8
93
75
31
29
16
56
78
10
65
44
48
67
18
52
36
6
126
96
130
14
11
86
59
118
61
76
83
113
50
47
72
22
30
60
62
38
53
119
98
112
12
51
49
26
109
43
13
28
101
84
24
19
89
54
3
64
77
25
9
2
45
41
55
108
23
106
57
90
82
15
95
46
33
122
17
42
110
102
81
120
21
34
5
7
103
70
68
104
20
4
74
124
87
73
123

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 -0.15
11 -0.15
14 -0.04
15 -0.15
16 -0.15
17 -0.01
2 0.14
25 0.15
26 0.15
27 0.15
28 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 -0.14
6 -0.14
7 0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 12 13 hydrophobe
5 1 14 15 16 17 rings
6 5 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008FF9B00000001

>  <PUBCHEM_MMFF94_ENERGY>
28.4248

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333450941640581671
10912923 1 17241044422295956354
11046707 91 10015865371118912851
11089746 13 17632853127627526754
11128504 68 14261346981394058130
11471102 20 18343303652299310206
117890 112 18333730221651640116
12500047 106 18408886273637434051
12507557 5 18409167740377287129
12596602 18 16515688861657675193
12670543 26 18201170884073164478
13288520 33 10015867583053366115
13740256 8 8646765599387376566
14123255 352 18260830410154248237
1420 363 10735875088431460453
14251718 22 11671780486001904570
14251732 14 12751230458444498521
14251758 9 16081358605763867466
14251764 75 17338733561198559185
14252887 29 13551463766252338394
14350574 20 9007056885550303066
14528608 73 17775281673039642252
14790565 3 18191033502719111884
15188451 53 15502671450695241713
15375358 24 18409171012736327658
1601671 61 18408327704998807396
17349148 13 12967132730712141182
17834072 33 16988560212692517942
193927 3 11963384124993644378
19489759 90 18412539933728091651
19784866 170 18260835899217515062
200 152 17346598565027844595
20281389 69 17749387074435725861
20300324 65 17917989465363743729
20645477 56 18408890646509876563
20645477 70 18059862705601040126
21150785 3 11815899007452534384
21421861 104 17386837323545434610
21709351 56 18341894151148229542
23402539 116 18259978292837442967
23402655 69 18130787828542230293
23559900 14 18336273345082114470
2767999 5 18413101762500025656
3268164 11 14405191634017655515
34797466 226 16271926059926784544
351380 180 18412822478288867273
351380 3 10592042457896351405
3545911 37 18413393146367110803
4028521 119 18336261246364482797
4072396 5 18339631279484095306
441001 317 18343864411819215761
5104073 3 18409733928440943643
542803 24 18187083970608980972
7495541 125 10447928360995409038

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
13.36
1.67
1.05
0.16
0.07
0.12
-6.08
-0.13
0.68
0
-0.26
-0.1
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
716.766

>  <PUBCHEM_SHAPE_VOLUME>
197.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 774(584289)
 OpenBabel04122607053D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.1550   -0.4608    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -0.4887   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.2771   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.2020   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.0196   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.8136   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.6858    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.3807   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    1.0641    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.3362   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -0.1138    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    2.2829   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.3605    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -2.5956    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -1.4016    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    0.3279    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.3238   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.6010   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -1.1203   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.8633   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.8864   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    1.6911   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -1.6200    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    0.1354    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.7350    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -2.3333   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.0842    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    2.6230   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    2.1556    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    3.0975    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    2.2325    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    3.0811   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    2.7776    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -3.4503    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -2.7933   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -2.5291    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
584289

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.14
11 -0.15
12 0.14
13 0.14
14 0.14
26 0.15
27 0.15
3 0.14
4 -0.14
5 -0.14
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 6 7 hydrophobe
6 4 5 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008EA6100000001

>  <PUBCHEM_MMFF94_ENERGY>
34.0767

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342455945776618359
10465860 228 18342461477504766848
10608611 8 18335696148563604981
10980938 120 18339920527612918876
11471102 20 18411693283915099638
11471102 22 18409735070690850859
12032990 46 18335705988001351167
12251169 10 18272086093360495142
12346645 6 18343300396618913940
12390115 104 17621331555475782736
12507560 40 18334576845953096405
12824470 246 17098891639290836778
13140716 1 18195515116466338162
13296908 3 18259985964023670735
14178342 30 17981588666140297074
14252887 29 18260832617603856379
14790565 3 18193562400732624188
15219456 202 18334571352368210501
15442244 35 18269557139454846689
15501101 241 18335137609108813788
15653759 3 18040438785193172525
15775835 57 17845095245423459609
161256 15 18411134710797330884
16945 1 18340751711786507844
18186145 218 18201727266557567399
19049666 15 18114736032687414117
20645477 70 18339632374373825255
20871998 22 18127977399718497646
21041028 32 18271241595837802032
21065199 12 18335144219717460619
21501502 16 18268154158333568528
21524375 3 17697598049616784933
221490 88 18336548218224118428
22182313 1 18197760121704999532
22854114 111 18270683185401035921
22943178 12 18186798076401144511
23557571 272 17313092043224690317
23559900 14 18040433248394960686
2748010 2 17982149151304405110
31174 14 18410570678274650582
449060 62 18271528701221303512
458136 41 18265338481117088340
5104073 3 18409732855199701401
54173680 148 17619066127841123622
58807428 26 18124852789915175016
6049 1 18041554754713718677
7364860 26 18343018900404711062
77492 1 17489581290444651279
81539 233 18263361550509603732
8809292 202 18117278056210121477

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
7.4
2.41
0.88
8.29
0.34
-0.07
-1.42
-1.59
-2.89
-0.13
0.61
-0.02
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.257

>  <PUBCHEM_SHAPE_VOLUME>
168.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 773 (605654)
 OpenBabel04122607053D

 33 34  0  0  1  0  0  0  0  0999 V2000
    2.1317   -0.3789   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    1.9915    1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.2663    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6138    0.0548    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    1.0456   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -1.1428    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.5594   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9153   -1.2781   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.2083    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    0.2342   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -2.1138   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -1.7130   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.8785    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -2.6744   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    3.0624   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    0.3738    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    1.9612    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.3496   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    0.5319   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -2.2098   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    1.1996    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803   -0.5383    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.0840    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.2380   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    0.0993   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -0.4920   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -3.1624   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -2.5588    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -2.4841   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -3.7154   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    2.8546   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    3.2894   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    3.9342   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  6  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
605654

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
5
4
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
11 -0.15
12 -0.06
13 0.45
14 0.14
15 0.06
2 -0.57
20 0.15
27 0.15
3 0.14
4 0.14
6 -0.14
7 0.34
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 9 10 hydrophobe
5 3 4 5 6 8 rings
6 1 3 6 7 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
00093DD600000001

>  <PUBCHEM_MMFF94_ENERGY>
34.9254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.466

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339643463789173852
10967382 1 18410574002362988390
11471102 20 18337952290610098063
11680986 33 18410854390850513090
12138202 78 18336538339767767293
12524768 44 18334293192995332969
12696612 119 18340498759223555067
13132413 78 18125733278936890328
13140716 1 18194968662975820704
13380535 21 18265349467316331859
13380535 76 18193546981329487202
13897977 150 18338233872823737071
14181834 199 18343858909649670078
14250199 8 18412542098502365647
14614273 12 18047178941568584695
14648413 74 18335140912065290755
14817 1 9678317964044551824
15042514 8 16895959640081254482
15490181 8 18048316931623813914
15852999 172 18119223294037677019
16945 1 18410858741657437671
17357990 137 17344096020675652563
18186145 218 18342466988206290021
193761 8 18267024049337845710
20097449 115 18192719946901239362
20510252 161 17763740988921448842
20645477 70 18410846660479040751
20671657 1 18341060704159890924
20715346 28 17967817167354452283
21029758 11 18196082257722388046
21029758 27 18193011330373003926
21041028 32 18123769564175929985
21061003 4 18193848041584031411
21130352 189 18264203625728510975
21501502 16 18341898545179795955
21524375 3 18052820539788150630
21639500 275 18411408536384403501
2334 1 17978794832626259174
23402539 116 17983002354520637790
23419403 2 15221677853086203715
23552423 10 18339363075397127423
2748010 2 18192986028667740412
305870 269 18267297814947993208
3071541 12 18412270557695346108
3071541 158 18334578992972482030
31174 14 18189919598465418715
352729 6 17617936280701229846
458136 41 18048061806144844289
6049 1 17967543354662798693
63268167 104 18410297977752686331
6992083 37 17771071492766924707
7364860 26 18343018900088342826
74978 22 18412546492238364343
81228 2 17473834922335307394

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.87
3.02
0.94
2.87
1.03
-0.1
-0.8
-0.08
-3.39
0.37
0.55
0.26
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.081

>  <PUBCHEM_SHAPE_VOLUME>
171.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 772-1-(2-Methoxyphenyl)-1H-pyrrole-2,5-dione (97695)
 OpenBabel04122607053D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8159   -1.9838    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    2.3384    0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -1.8816   -1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    0.2701   -0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.3848   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -0.7457   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    1.2409    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -0.8281   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.6426   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -0.6183   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.7064    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.5171   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.7699   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.6396   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -2.4182    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485    2.5408   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -1.4945    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    1.2347    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.1830   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    2.7483   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    0.7385   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -1.7053    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -2.5509    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -3.3816    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97695

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.57
4 -0.24
5 0.12
6 0.08
7 0.62
8 0.62
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 4 7 8 11 12 rings
6 5 6 9 10 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00017D9F00000001

>  <PUBCHEM_MMFF94_ENERGY>
57.8992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18051137191907574219
10967382 1 18411419543989970060
12202030 40 15865783910894101113
12491281 212 18342470248102149016
13221675 6 18413390929731359047
13380535 76 18337391668613256174
14144814 61 18413672400413245212
14251711 518 18266453213655209203
14787075 74 17974294523413725763
15279308 10 18339914901300829979
15490181 8 18263375827080882012
15536298 74 18272651225731971566
15775835 57 18412552015175884389
16945 1 18272655661926792732
18186145 218 18334857242460486332
20645476 183 17897463897516850900
20645477 70 18338230467252509127
22445834 79 18264210210097914217
23236772 104 18412544323089644571
2334 1 18050846916236970653
23463225 33 18337389331908460542
23552423 10 18408601431527175765
23559900 14 18130507544058080640
2748010 2 15960892139048168493
2897 32 18410011026650449228
353137 74 18411414025099477873
528862 383 18262514784648196115
528886 8 18336260223545029272
63268167 104 18335699416706442084
7364860 26 18198905816520289726

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.1
4.69
2.43
0.9
0.1
0.52
-0.14
-1.28
0.39
0.23
-0.63
-0.17
0.34
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.858

>  <PUBCHEM_SHAPE_VOLUME>
153.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 771- 2-Acetylfuran (14505)
 OpenBabel04122607053D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.6452    1.0812    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.1729    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -0.1175   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -1.1504   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.1118   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    1.2084   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.8106    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.2073   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -1.0412    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.7813    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    1.7821   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.9939   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.6720    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14505

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
14 0.15
2 -0.57
3 0.05
4 -0.15
5 0.59
6 -0.15
7 0.06
8 -0.01
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000038A900000001

>  <PUBCHEM_MMFF94_ENERGY>
6.7961

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18192706971720544913
12897270 3 18339363088276637684
14390081 3 18271242832466733752
20096714 4 18409730621099359816
21040471 1 18410856568229750145
23552423 10 18333732416121575974
24536 1 18338501002377576944
29004967 10 18188778373687891923
369184 2 18408037424858786427
5084963 1 18272646797066814459

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.28
1.34
0.59
0.59
0
0
0.25
0
0.21
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.865

>  <PUBCHEM_SHAPE_VOLUME>
89.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 770-1-(2-furanyl)-1-Propcanone (76662)
 OpenBabel04122607053D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8901   -1.0867   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    1.5034   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.8578   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    0.3812   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.1824   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -0.5164    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    1.0859    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.3114    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.0035    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.4462   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.4579    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    0.0737   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.4311    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.0645    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.1634    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.6669    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.9471   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76662

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
5
16
8
6
14
2
15
9
7
10
3
12
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.06
4 0.59
5 0.05
7 -0.15
8 -0.15
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
5 1 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00012B7600000001

>  <PUBCHEM_MMFF94_ENERGY>
5.9941

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913922037613841
11062470 55 17167858694735894839
12897270 3 18409166640417084559
12932764 1 17560793342544438861
14325111 11 18410856555360756961
19973954 147 18410856525359568772
20201158 50 18335137617920554075
21040471 1 18410855486430741508
23552423 10 18260833648459472958
29004967 10 18408325513974350226
5084963 1 18343023293765962280

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.44
1.29
0.6
1.99
0.14
0
-0.74
-0.01
-0.07
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.049

>  <PUBCHEM_SHAPE_VOLUME>
101.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 769_CID_15765644
 OpenBabel04122607053D

 64 65  0  0  1  0  0  0  0  0999 V2000
    3.2088    0.0513   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.1589   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.0074    1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -1.2646    1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    0.9658   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    1.9485   -0.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    0.6758    1.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -0.1929   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -3.0680   -0.2706 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5900   -1.8050    0.1190 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6389   -0.9442    0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7107   -1.9479    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -2.9165    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.2757   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -3.2597   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -2.0947   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -0.0402   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.6742    0.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3860   -0.0089    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    0.0236    0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7889    0.9176   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.7961    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.2887    3.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.8507    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -1.2954   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    1.7960   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.7969   -1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    2.6042   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031    0.5628   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565    3.6977   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140    1.1925   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -2.1029    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.4530    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -1.5758    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -2.4766    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -3.8778    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -2.4769   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -3.3222   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -4.1880   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.9543   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.1368   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    0.8203   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -0.1208    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -1.0693    2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -0.6780    4.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.6118    3.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    0.3178    3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    1.8040    3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    1.0592    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -1.1480   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -1.7751   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -2.0172    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    2.4295    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -1.0878    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    2.0810   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.8008   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    2.4849   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    2.5019    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735    0.8786   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    2.2808   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426    0.8659   -3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045    3.4392   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    4.6234   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    3.9103   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 53  1  0  0  0  0
  4 19  1  0  0  0  0
  4 54  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18  3  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  1  0  0  0
 22 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15765644

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
42
55
463
110
267
214
364
343
353
406
301
213
195
367
100
196
341
18
402
204
282
334
252
169
295
95
405
78
360
337
108
462
397
359
262
264
277
170
403
342
271
119
80
283
270
37
369
23
152
456
200
437
161
153
414
102
407
438
401
436
146
109
280
284
433
128
244
339
138
184
440
32
105
151
215
294
217
131
286
315
120
205
230
83
140
408
233
379
387
253
17
254
87
446
269
279
345
333
47
380
272
388
259
72
209
45
63
257
62
393
261
139
363
26
164
248
265
163
48
101
116
278
292
371
457
127
145
19
415
330
418
246
322
16
374
390
375
212
60
20
428
165
351
180
329
70
412
442
378
340
41
238
395
425
129
275
185
384
98
349
325
203
241
245
392
35
147
183
293
133
231
197
15
338
266
218
311
1
64
391
243
365
303
154
192
157
68
298
366
240
308
225
69
22
113
450
182
332
99
449
448
36
320
77
396
219
66
79
281
168
300
85
307
454
162
422
372
382
25
172
121
137
229
28
51
21
370
451
75
458
112
57
117
251
306
59
291
93
174
67
228
273
413
134
424
429
148
297
347
194
453
290
207
91
461
335
40
287
419
445
250
247
220
31
27
383
210
386
410
324
361
53
198
136
190
141
430
4
52
107
97
123
208
187
376
114
377
239
149
305
88
171
50
443
86
90
221
3
156
373
34
159
115
352
400
420
439
255
381
258
459
92
44
242
193
175
38
358
11
399
201
321
142
188
178
447
155
49
82
65
416
398
166
8
9
236
460
356
144
319
346
10
58
103
73
368
302
441
452
328
43
189
46
24
122
299
318
135
202
394
12
118
223
431
423
181
13
104
81
74
191
389
444
227
344
434
274
276
313
350
310
249
268
304
336
14
132
177
211
94
354
317
5
124
89
167
314
54
432
76
176
427
29
71
331
288
309
289
111
222
179
39
216
417
285
385
6
61
158
7
256
224
84
260
362
348
130
421
327
326
206
106
296
226
235
126
173
160
30
125
199
143
435
263
409
316
312
186
232
56
150
96
357
234
426
33
237
411
323
455
355
404

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.41
11 0.28
13 0.27
14 -0.28
15 0.41
16 -0.29
17 0.42
18 0.34
19 0.28
2 -0.43
20 0.28
21 0.66
22 0.71
26 -0.12
27 0.14
28 -0.29
29 0.66
3 -0.68
30 0.14
31 0.06
4 -0.68
40 0.15
5 -0.43
53 0.4
54 0.4
58 0.15
6 -0.57
7 -0.57
8 -0.57
9 -0.81

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
3 19 23 24 hydrophobe
5 9 10 11 12 13 rings
5 9 10 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00F0908C00000002

>  <PUBCHEM_MMFF94_ENERGY>
77.9717

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.313

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17897737465575222898
10670039 82 16916796175564455304
10764073 3 16298655179714784572
10940486 97 16266047821973297414
11578080 2 16226350177869315063
11823591 26 18341044229377675420
12107698 1 18189606143183307954
12788726 201 16487254340534410779
13673619 4 12031795785534021037
13911987 19 18271249433947914920
14251764 30 12391505425808779165
14251764 38 18263642853408476396
14705955 166 16806987876321127860
14787075 74 17131251503589049711
14840074 17 17846214484289681373
15183329 4 12613041539843845447
17809404 112 17603878796758952971
19377110 9 17418094278775830331
20600515 1 16370728140613110701
21033648 29 16660359268650412668
21756936 100 18046067323145627068
21859007 373 15285898236063394295
23559900 14 17313963913038229494
312423 11 16772957978329607351
469060 322 18048040954147395658
5283173 99 17897152534411736997

>  <PUBCHEM_SHAPE_MULTIPOLES>
586.03
14.52
3.43
2.58
5.06
0.68
1.12
-10.78
-4.57
-7.08
-1.38
2.97
-0.05
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1207.607

>  <PUBCHEM_SHAPE_VOLUME>
336.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 768_CID_92735
 OpenBabel04122607053D

 50 52  0  0  1  0  0  0  0  0999 V2000
    1.3864   -0.3860    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -3.7654   -0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    1.7239   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -2.2438    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    0.5187   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -1.7056    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -3.1536    1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.4935    2.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.4444    0.0370 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8547   -1.6828   -0.5409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3481   -1.7391   -0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7833   -0.1960   -0.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    0.3805   -0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1526   -2.4150    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    2.4103   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    2.9081    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    2.6050   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -2.1808    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    3.6061    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    2.7064    2.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    3.3031   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -1.3538    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    3.8036   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -1.9516   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -0.0132   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.1747   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    0.7636   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    0.1828   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -2.5322    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.8222   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.7356   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.0392    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.3787   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -2.3848    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -3.4568    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -3.6977   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -3.1896   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    0.3907   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2410   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    3.9991    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    3.5268    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    2.6643    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    3.4601   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    4.3461   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -3.0081    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.4649   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.7870    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378   -1.6268   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.8214   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    0.7879   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 36  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  6  0  0  0
  9 29  1  0  0  0  0
 10 12  1  1  0  0  0
 10 30  1  0  0  0  0
 11  9  1  1  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  6  0  0  0
 12 32  1  0  0  0  0
 13 33  1  6  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92735

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
51
229
39
173
37
222
142
126
220
167
87
172
151
43
56
175
145
149
135
136
17
231
191
67
74
61
219
214
169
16
84
131
224
143
157
165
227
196
203
164
59
202
235
70
206
188
179
34
12
41
106
68
189
160
108
104
140
134
50
237
117
232
210
98
129
112
150
30
105
225
201
209
221
244
111
113
100
63
226
124
127
14
27
52
96
109
133
80
25
181
166
102
99
154
241
242
22
75
139
211
193
7
184
233
192
24
243
180
240
101
58
77
115
153
40
116
72
144
60
178
141
119
62
93
132
42
71
35
89
228
9
94
95
114
128
234
88
218
204
33
246
248
185
200
155
76
195
38
215
85
69
216
31
198
53
81
239
213
238
48
176
90
174
13
97
247
73
162
49
65
121
45
171
2
194
197
217
54
66
212
159
103
5
223
44
21
130
91
122
15
32
147
64
249
46
92
110
78
4
79
182
3
161
170
23
199
138
156
83
28
163
10
158
168
245
152
123
236
187
18
177
11
120
19
146
183
125
29
107
86
6
55
190
205
148
8
36
20
57
207
186
26
230
47
208
137
118

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 -0.14
17 -0.15
18 0.63
19 -0.15
2 -0.68
20 0.42
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.36
36 0.4
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.68
50 0.15
6 -0.43
7 -0.57
8 -0.68
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 8 donor
6 1 9 10 11 12 13 rings
6 15 16 17 19 21 23 rings
6 22 24 25 26 27 28 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016A3F00000001

>  <PUBCHEM_MMFF94_ENERGY>
88.1314

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.106

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16753002215725730977
10190206 1 18047507580245974348
1100329 8 17546161905064165557
11421498 54 13190605140600618207
12156800 1 17757237454424577424
12422481 6 17906989010289473488
12788726 201 18264486174669124754
13402501 40 18335979856870276341
13631057 29 18340770330554327116
138480 1 14518899415478546141
14866123 147 18123754149970905441
14931854 50 18336548231267179199
14932702 115 18268708299230217452
150020 26 18121508105117751147
151778 21 17615708648778880025
15210252 30 18114187483664709652
15420108 30 17625236982428048018
17093844 170 18337099159407288849
17138139 8 17476878439299127917
17921350 177 17172045686802572013
20567600 299 18198058273443718983
20775530 9 18410288091170455133
21133410 127 17463962824838973101
21641784 216 18116736057397321364
21860390 5 18341902947262877327
221357 26 18410289212294251583
23419403 2 17773288211372515960
23559900 14 18264201586405230295
24893992 56 18187641381072792859
3014063 31 18409446951447186645
3027735 51 18123472670097736743
46194498 28 17677330662131178157
469060 322 18190467051997682704
508706 21 17968358123212978741
5265222 85 17329153975625369892
57124632 79 17840298149026569433
653340 110 18194672666788768944

>  <PUBCHEM_SHAPE_MULTIPOLES>
529.27
9.32
5.4
1.44
7.03
2.22
-0.85
-7.21
2.57
-1.48
-0.26
-0.34
1.42
1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1129.635

>  <PUBCHEM_SHAPE_VOLUME>
290.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 767-(Z,Z)- 9,12-Octadecadienoic acid methyl ester (8203)
 OpenBabel04122607053D

 55 54  0  0  0  0  0  0  0  0999 V2000
    4.3072   -1.0352   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -0.5607    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -3.0550    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.4636    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -2.6698   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -2.8226    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -3.2343    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -2.2737    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.8421   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    2.9095    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    3.4756    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -0.7735    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    3.3788   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    3.0939    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -0.0693   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    1.4303   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.3492   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    2.7989   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    2.0025   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.7116    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    0.3480   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -2.6958    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -4.1474    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.3746    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.8381   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -3.0485   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -1.5774   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -3.9141    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -2.4473    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.8814    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -4.3283    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.6133    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -2.7029   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -3.2067   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -3.3143    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    3.2257    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.8133    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    3.1255   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.5695    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -0.2470    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    3.1055   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    4.4723   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    3.4080    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    2.0031    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.5937   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    1.7457   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    1.8270    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    3.0586    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.7522   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    4.8046    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    3.4044    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    3.3922    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    0.4640   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6761   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    0.9548   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  3  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  3  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8203

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
35
135
98
74
24
57
6
81
136
9
5
25
85
147
137
106
47
51
40
142
59
156
123
33
48
42
27
46
164
2
53
73
105
15
86
143
68
17
31
39
23
88
63
4
28
94
97
62
92
107
138
64
145
154
89
12
37
104
79
157
87
20
90
141
44
18
100
91
10
110
158
77
131
19
155
96
148
66
140
99
117
146
162
75
11
103
61
3
130
60
144
67
32
124
16
54
134
80
52
84
43
126
45
114
50
150
128
13
14
119
95
7
149
102
72
160
55
76
115
120
116
129
71
36
82
165
153
78
83
22
26
132
21
30
93
112
121
139
113
152
65
69
125
163
58
56
29
108
151
111
118
122
70
159
34
49
109
101
41
161
133
38
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 -0.29
13 0.14
15 -0.29
16 0.28
17 0.66
18 -0.29
19 -0.29
2 -0.57
21 0.28
40 0.15
45 0.15
48 0.15
49 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
5 10 11 13 14 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000200B00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.4443

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 17761211420265225363
14251757 17 18411133666703494921
14251757 5 18335150781805438279
14251764 38 18119252753055271991
14363568 33 17902816363402788099
14647877 51 18412539946718631520
14932702 115 18269556035521787680
20531524 4 18337379513433939208
20621476 13 18340198695459524042
20764821 26 18265329693176144420
20765182 40 18336541625876879378
21141583 151 18123747556847758019
21344244 246 18051393366119012311
21734292 116 18335423417871368087
238918 7 17911223233619951360
325973 47 18123189004661500454
463206 1 17979636728079591056
5047190 48 17258212402721110128
5047190 69 18412259546243250544
532947 4 18195522829995752659
6433294 58 18410853265600723384
9980921 221 17835268661674123894

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
10.24
6.82
1.23
0.63
2.4
0.15
-1.01
2.54
-2.56
-1.86
-0.84
0.41
2.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
778.463

>  <PUBCHEM_SHAPE_VOLUME>
263.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 766- (Z,E)-Farnesol  (1549108)
 OpenBabel04122607053D

 42 41  0  0  0  0  0  0  0  0999 V2000
    5.4693   -1.9050   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    1.1185   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.0166    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.1285   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.5318   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    1.2010   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.1112   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.5269    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    2.3792    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    0.1396    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.0899    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    1.7767    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.4854    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.7947   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -2.1046    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -1.5504   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    1.9589   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    0.2106   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    0.5541    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -1.0345    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.0637   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    1.5534   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    2.1795   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    1.1673   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.7744   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    2.4985    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.3955    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    3.2639   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.4166    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.7235    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.9450    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.6456    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224   -0.3747    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.9330   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -2.6120    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.0120    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -1.7209    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -2.3705    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485   -1.6517   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -2.5305   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.8912   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -1.2131   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549108

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
13
316
249
367
377
47
271
186
23
231
135
302
188
384
194
260
166
257
59
325
110
313
156
398
261
328
253
94
184
267
41
126
357
229
125
234
142
211
385
386
293
415
209
323
60
410
61
114
248
363
43
99
10
197
162
321
300
17
232
40
75
132
405
121
303
122
46
139
154
317
288
221
339
87
409
177
153
334
389
259
296
310
365
354
394
202
281
26
123
393
369
49
92
387
272
95
380
192
115
383
191
193
27
264
107
148
223
274
366
381
284
273
102
4
206
361
265
282
190
401
130
306
255
51
395
152
304
157
14
129
411
226
244
283
172
6
164
247
337
128
119
360
359
12
297
408
295
241
141
32
171
344
246
335
11
239
158
72
88
173
143
345
83
86
106
147
34
185
227
85
36
347
374
2
56
136
35
218
155
340
196
174
113
236
169
57
220
356
400
412
93
44
279
30
319
222
146
208
391
140
388
182
48
31
97
240
118
322
204
290
330
286
307
358
176
76
402
285
242
233
351
299
350
275
55
98
346
3
309
353
382
63
137
103
370
390
287
201
280
183
71
311
318
144
292
96
180
258
181
207
312
212
195
278
64
18
320
145
251
73
74
159
69
378
413
124
80
298
89
254
237
217
127
111
270
243
371
131
342
29
205
266
20
163
167
403
294
224
39
8
324
28
225
245
314
81
175
65
161
289
228
66
104
165
200
276
19
168
230
138
336
149
372
105
315
160
235
392
70
414
364
108
329
326
24
406
170
301
42
33
54
78
277
84
215
112
338
133
305
216
150
9
101
396
332
187
348
179
50
82
67
52
45
343
262
291
362
37
250
91
38
355
198
327
210
407
376
349
53
213
368
62
397
341
333
214
404
58
256
134
21
375
199
238
252
203
68
77
109
151
25
1
79
352
189
22
178
15
117
90
269
379
308
331
399
100
120
268
116
263
16
5
219
373
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
3 11 15 16 hydrophobe
4 2 4 6 10 hydrophobe
4 3 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A3340000000D

>  <PUBCHEM_MMFF94_ENERGY>
15.3497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17749109946298253925
10912923 1 15697704991587524916
11046707 91 18113335323577292945
11552529 35 17058358434821320375
12032990 46 18410009927249799140
12596602 18 16415474986772320027
12916754 54 18341613689900260648
13237642 15 18339916129593093656
13544653 18 18410012178102591633
13675066 3 18411410717990672732
13911882 115 18336830908966659674
14123255 352 10951780663956377651
14251718 22 18113625573546606070
14251732 14 17895493478496836326
14251757 5 17096669757802786154
14251758 9 13542195943913210948
14455015 7 18272935977642317014
15239154 128 12679466395361632521
15880784 105 18060136574406661083
17844677 252 18202567276092786888
17870717 6 17821728325979409991
17959699 21 8862939485518979510
18222031 100 17385438834527080236
193927 3 18186526531067120703
20621476 21 18335435559633527346
20621476 51 17910393123943001943
20645477 70 18272368664286985430
21065201 7 18114171995938702192
21079973 296 18187922910876574929
21682296 61 17916309346587021910
23402539 116 14924216101945982885
23402655 69 11674877792787226048
23557571 272 18187926123596781765
23559900 14 18334008380760870836
312423 11 18201730522433305000
5104073 3 18413102840658253952
59755656 215 18260829242161001191
8863177 126 18411984667788264938

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
12.52
2.35
1.21
4.34
0.24
-0.09
7.91
-0.4
-0.17
-0.18
-0.34
0.18
2.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.729

>  <PUBCHEM_SHAPE_VOLUME>
202.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 765-cis-Jasmone (1549018)
 OpenBabel04122607053D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.2818   -2.1456    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.0269   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    0.8431    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.1805    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -1.4443   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.2437    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.6351    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    2.3153    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.0288   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.4784   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.6019   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.0189    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    0.0680    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.2436   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.8972   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -2.0746    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.1112    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.5234    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    2.7072   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.8585    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    2.5358    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.8235   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.8438   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -1.2973    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -1.2112   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.5691    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    0.6294    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.8233    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549018

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
4
27
31
26
32
11
19
20
13
12
21
9
29
15
17
28
22
14
16
7
23
24
30
5
3
6
2
10
8
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
2 0.14
22 0.15
23 0.15
3 -0.28
4 -0.12
5 0.06
6 0.49
7 0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
0017A2DA00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.3988

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18341889641854697848
12716758 59 18342741792898258512
12932764 1 18338252547373591276
13024252 1 11674873420726789951
13296908 3 17346607352578496076
14144814 61 18334862722944276716
14325111 11 18410578366208198564
16945 1 18340216253407155711
20201158 50 17988648510074668086
20510252 161 18273217482214430536
20645476 183 17678194873516576614
20653085 51 16877938382234480125
21524375 3 18116718400634383265
23402539 116 18342446046098735829
23463225 33 18261110725621859042
23552423 10 17901111033304674773
23559900 14 18130505224643209394
23598291 2 17967824838240013428
2748010 2 18050865320462003999
369184 2 13614254654352264455
57812782 119 18131911567943444436
6992083 37 18113625551386532580

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.98
1.89
0.84
4.99
0.03
-0.04
-0.13
0.3
-1.5
0.06
0.5
0.1
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.171

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 764-cis-hexadec-9-enoic acid (445638)
 OpenBabel04122607053D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.4634    1.7072    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636    1.8811   -1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.0680    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -1.1238   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -2.2868   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.8388    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -3.1755    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    0.1552   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    1.0534    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -0.1901   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    2.2911   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -1.4413    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.4468   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    3.5417    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4297    0.4540    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.6740   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    4.7548   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316    1.4067   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.6559    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -3.0348    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -1.5549   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -0.1753   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -2.7357   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -1.3128   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -1.7804    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.4419    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -4.1457    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -2.7654    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    1.0942   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -0.2366   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    0.8409    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    1.2735    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    0.0041   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.3731   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    2.5284   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.0421   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6217    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -1.2245    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -4.3152   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    3.3252    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    3.7879    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -0.4748    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    0.9039    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -2.9500   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    5.0227   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    5.6155    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423    4.5568   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324    2.3364    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445638

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
127
72
34
117
21
129
9
73
16
25
32
6
2
24
119
8
58
75
112
20
15
78
17
48
105
115
51
37
77
50
84
120
113
29
101
13
114
54
89
39
97
14
124
49
111
11
42
96
28
132
70
131
63
18
27
59
76
43
44
62
125
19
64
7
52
118
92
109
10
121
107
103
33
90
65
93
110
116
12
81
91
38
30
60
126
55
57
83
45
4
41
98
86
85
35
95
79
3
71
128
47
40
61
46
123
82
100
104
22
88
87
31
5
36
80
69
106
66
130
99
108
56
102
94
68
26
23
122
74
53

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 -0.29
15 0.06
16 -0.29
18 0.66
2 -0.57
39 0.15
44 0.15
48 0.5
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 10 12 16 hydrophobe
3 9 11 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006CCC600000001

>  <PUBCHEM_MMFF94_ENERGY>
3.2556

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

>  <PUBCHEM_SHAPE_FINGERPRINT>
11386260 185 18126844902377937438
11761917 142 17043167737398380048
12821665 9 18341325704528713079
13944108 23 18411987927868759828
14251764 30 9367078756429777116
14251764 75 18338799034685666548
14429380 56 18337378350225724447
15142526 21 18333450958314718290
155225 6 18337394962590279052
16079462 125 17604709942357249887
1768 85 18336259059656514725
17810953 82 18408606976609451998
18335252 114 18340765923781283670
19427546 62 18411419488314670551
21315764 268 18190739730939159639
21388113 180 18409165540985058780
270888 7 18339642368952405856
2748736 6 18339631364872043392
3472631 163 18272653449934752815
5047190 36 17606687091407375788
5312510 48 18412827966813830176
56616090 13 18409448106910148274
57634706 306 18261100852077627751

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
18.86
5.81
0.83
27.08
3.06
0.04
24.9
-0.03
-11.55
0.44
0.3
0.11
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.916

>  <PUBCHEM_SHAPE_VOLUME>
226.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 763-cis-chrysanthenyl formate (91710482)
 OpenBabel04122607053D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -1.7318   -0.4482   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -0.8234    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.7415    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.7297   -1.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299   -0.0548    0.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5342   -0.9507   -0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8547    0.6372   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.4073    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.1496    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -2.1074    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    1.7141   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.3878    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.4404   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.5521   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -0.2682    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.9969   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.6171   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    0.8613   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.1574    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.2602    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.3156   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -2.8169    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -2.0021    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -2.5618    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    2.7387   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    2.1401    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    3.4095    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.3707    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.0411   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  6  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  1  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91710482

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
2
3
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
11 -0.29
12 0.14
13 0.66
2 -0.57
25 0.15
29 0.06
5 0.12
6 0.26
7 0.14
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 9 10 hydrophobe
7 3 4 5 6 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0577641200000001

>  <PUBCHEM_MMFF94_ENERGY>
36.3222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988922305438850303
11680611 10 18122921827630522072
12326174 3 18269284623674199647
12423570 1 17604135034534166902
13024252 1 14061244416603445342
13132413 78 18341891921939422361
137420 1 17399014444386469286
13898156 1 18048346390561826196
14344429 50 18129663135637261805
14817 1 17698168348211608013
15557651 10 17689455083876322581
16945 1 18189038928021328534
20653091 64 18055910137439835955
21524375 3 16907491270662290913
21930827 45 17268641897627622228
23419403 2 17761160593506570192
29004967 10 17967523571537167498
5084963 1 17759225685048780127
5337951 7 14273753836089104701
568465 68 18115589386385258066
68250623 7 18126009252392706794
68419 9 17902829316744675284

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.12
2.07
1.47
1.29
0.8
0.32
-1.54
-0.72
-0.12
-0.69
-0.12
0.35
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.397

>  <PUBCHEM_SHAPE_VOLUME>
146.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 762-cis-carveol (330573)
 OpenBabel04122607053D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.1419   -1.8923    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.1374   -0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0981   -1.0730    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.8981   -0.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    1.4104    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.4829   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.5113    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.0597    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.6665   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -0.0580   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.2274    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.2527   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.2413    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.9931   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.0933   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.2860   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.4865    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.4901    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    0.3436   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.7127   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    0.0787    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -0.8617   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.8974   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.2065   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.7066    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.3685    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.2328    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
330573

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00050B4D00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.1738

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272080638846650120
12716758 59 18342459184123963090
12932764 1 17748824120440375788
13538477 17 18186801378946112994
14128692 85 18263654024649574764
14911166 2 18412543193640054373
14993402 34 18260271819424048469
15219456 202 17775001328008615072
15310529 11 16805322167259012949
15775835 57 17821733827415589956
16945 1 18410854330646909889
20201158 50 17989208118522297694
20279233 1 17704068495552979758
20645464 45 17846483838546688554
20645476 183 17895204310864368430
20711983 138 17846506889499002962
20715346 28 17846497088394325850
20871998 184 18202003273909165127
21040471 1 18267867168491943920
22802520 49 17987253156910129886
23235685 24 18340484474209853349
23402539 116 18200858587841698037
23402655 69 18053081949606920845
23552423 10 18043531831007290493
23559900 14 18342459227949173628
2748010 2 18196646513377580805
369184 2 16153428328768021740
5084963 1 17988085495707325608

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.03
1.49
0.93
0.82
0.18
-0.04
0.02
0.48
-0.95
-0.16
0.79
0.02
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.669

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 761-cis-2-(2-Pentenyl)furan (5370006)
 OpenBabel04122607053D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.2475   -1.0589    0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.6518    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.2572    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    1.3780    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -0.7139   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7682   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    0.9854   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.1168    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.0387   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.1898   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.2278    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    1.3153    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    2.4592    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -1.2722   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.0062   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.3741   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    2.0565   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -0.6169    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.1972    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.8676    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.2282   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -2.1993   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370006

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
27
14
3
11
25
17
28
22
9
6
5
20
1
13
10
19
18
26
16
8
2
15
24
12
7
21
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 -0.01
13 0.15
16 0.15
17 0.15
2 0.32
21 0.15
22 0.15
3 -0.04
4 -0.29
5 0.14
6 -0.29
7 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
5 1 3 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051F09600000004

>  <PUBCHEM_MMFF94_ENERGY>
3.1291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11383832696991285525
11031198 65 14345787232260298353
12716758 59 18334851727770002833
12897270 3 18264494064291581324
12932764 1 18201165463033411861
14390081 3 11241968191684177047
15310529 11 18339646757839276821
20201158 50 18343303639129623758
20653085 51 17458065958551024429
21028194 46 11169918290280861860
23552423 10 18261956357189641009
369184 2 11455900135083725821

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.22
1.42
0.89
1.27
0.03
-0.03
1.74
0.77
0.24
-0.03
0.17
-0.05
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.699

>  <PUBCHEM_SHAPE_VOLUME>
119.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 760-cis-13-Octadecenoic acid, methyl ester (12541027)
 OpenBabel04122607053D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.0367    0.7416    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    1.3436   -2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -2.3147    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -3.1881    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.8826    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -2.6460    3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.8250    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146   -2.5973    3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -1.3550   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -3.9616    3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.4913   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -5.0518    4.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.9700   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -4.7457    5.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -6.8761    6.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -5.5022    6.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -7.8772    7.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    1.0760   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2232   -7.6344    8.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7433   -7.6404    8.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.4426    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -2.2817    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -2.7881    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -4.2097    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -3.2860    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -0.3806    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.3050    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -3.2598    4.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.6437    3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -1.3949    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.2039    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.1962    4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.8827    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.3799   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.4456    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0652   -3.8514    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -4.2862    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -0.5271   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.9419   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -6.0089    4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -5.1509    4.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    1.4709   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    1.5359   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -3.7931    6.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2263   -6.8453    6.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -7.2424    5.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -5.0864    7.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419   -8.8862    7.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -7.8608    7.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441   -8.4198    9.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8518   -6.6864    9.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -8.5569    8.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0928   -7.5794    9.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1635   -6.7843    8.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.2018    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -0.1055   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    1.3653    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12541027

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-octadec-13-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-13-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-octadec-13-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (Z)-octadec-13-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-octadec-13-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-13-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7H,3-5,8-18H2,1-2H3/b7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
OPLQDSJPOHPOSZ-SREVYHEPSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C\CCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 759-Cis,cis,cis-7,10,13-Hexadecatrienal (5367366)
 OpenBabel04122607053D

 43 42  0  0  0  0  0  0  0  0999 V2000
    4.8509   -1.1244   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    1.7920    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    1.9296   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.7059   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    3.0391    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.5912    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    3.1952   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.5615   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.6168    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.4556    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.5733    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -1.3447    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -0.7466    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -2.8445    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -3.0266   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.5938   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -2.8684   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    1.5513    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.7505    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.9727   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.1494   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.9364   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.2542   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    2.8576    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    3.9940    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.3049    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    1.5409    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    3.8641   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.7737   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.1709    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    2.1975    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -0.5972    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.9128   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -0.9239    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -1.0628    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -1.4142   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -3.3466    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -2.0827   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -3.7236   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -4.6760   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -3.8235    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.5072   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.1511    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367366

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
40
49
52
5
71
70
42
10
75
39
24
14
37
64
51
21
73
48
55
34
28
57
53
74
23
17
66
4
31
43
13
3
60
50
72
56
12
25
78
18
45
38
58
77
35
6
36
26
47
46
62
27
15
54
44
30
67
16
63
61
68
59
20
11
1
22
32
69
29
65
33
79
19
76
8
41
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.45
11 -0.29
12 0.28
13 -0.29
14 -0.29
15 0.14
16 -0.29
28 0.15
29 0.15
32 0.06
33 0.15
36 0.15
37 0.15
40 0.15
5 0.14
6 0.06
7 -0.29
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051E64600000002

>  <PUBCHEM_MMFF94_ENERGY>
9.2574

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17619345850603475038
12038231 1 17834115238661246795
12990986 174 18264203776479530530
13402501 40 18341052925810555079
14251751 93 18335977593327539762
14251757 5 18337969947373529108
14647877 51 17909832029467959590
14916288 52 18193557998052528681
15006816 218 18267868285331056021
15927050 60 17908418053409673853
20531524 4 18125742113990736494
20621476 51 17983010347496726751
238918 7 18201433619923589278
445580 160 18341619188318028486
5047190 48 18053375785198451728
532947 4 18050284761596901789
56633871 153 18194976351353013203
57583515 115 18410573985214865100
602551 16 18410571765365847136
6437827 68 18194685865856700950

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
8.41
5.31
0.9
10.98
1.68
0.04
0.98
-1.27
-3.46
1.11
0.03
0.07
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.583

>  <PUBCHEM_SHAPE_VOLUME>
213.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 758-(-)-cis-Sabinol (42626427)
 OpenBabel04122607053D

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.2457   -2.0471   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    0.4885    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5142    0.9826   -0.6516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2206    1.9373    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -0.4933    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.1368   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.2862   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8680    0.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8611   -1.2589   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.1964    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    0.6397   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    1.0538   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    2.3133    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    2.6711   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.3767    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.0130    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.8551   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.0396    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.0680   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.3430   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -1.4305   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -0.5325    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294   -0.0053   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    1.1884    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.0772    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    1.4986   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -2.7645    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
42626427

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 -0.3
12 0.1
13 0.1
14 0.1
2 -0.19
25 0.15
26 0.15
27 0.4
3 -0.06
4 -0.2
5 0.09
6 0.09
7 -0.18
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 6 9 10 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
028A6D7B00000001

>  <PUBCHEM_MMFF94_ENERGY>
24.8031

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9184523417881361240
12897270 3 18410854360832876988
13024252 1 17967824885184102764
137420 1 12996281857743288713
13839132 238 14130153189422140039
14128692 85 17915174843675484021
14993402 34 18201718449216549149
16945 1 18412255138435842269
18185500 45 18340759403582506439
23235685 24 18040438827636625192
23552423 10 18117275843943358819
241688 4 17682399148446437480
2748010 2 18048875199873004668
29004967 10 18260269641986282025
369184 2 14345793881075537172
4369600 1 18339076102909802544
5084963 1 17170386579273846911
528886 8 18410292544534498490
68250623 7 17977400342729132961

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.61
1.64
1.02
0.43
0.17
0.04
-0.02
-0.39
-0.25
-0.06
0.21
0.18
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.224

>  <PUBCHEM_SHAPE_VOLUME>
130.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 757-Cis- sabinol (94147)
 OpenBabel04122607053D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.3899    1.4995    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.2589    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1773   -0.9561    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4050   -0.1008    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    1.2315   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    0.0802   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.7083   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.7295   -0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4728   -1.3896   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    0.9614    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -1.6061   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -1.9718    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.5270    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.5245    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    2.2477   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.2324   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    0.3687   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.8037   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7875    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -1.4778   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.0326   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.6713    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.8843   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    2.0125    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.3305   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -2.6331    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    2.4203    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94147

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 -0.3
12 0.1
13 0.1
14 0.1
2 -0.19
25 0.15
26 0.15
27 0.4
3 -0.06
4 -0.2
5 0.09
6 0.09
7 -0.18
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 6 9 10 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016FC300000001

>  <PUBCHEM_MMFF94_ENERGY>
30.5894

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17459477649649623085
11769659 78 18272080591544468351
12138202 97 17096930389228913802
12423570 1 11349209582396141011
12897270 3 18267019634121462999
12932764 1 18272382996007172749
14128692 85 18342737407715738662
15310529 11 18131067186121215031
161256 15 18115583738592940660
16945 1 18193548978494463639
20653085 51 18334587819172680881
21040471 1 18115595979328679956
21501502 16 18411417332060655070
21922407 69 17489046906223854434
21930827 45 16660945347013214187
23552423 10 18334857225117300991
241688 4 18042686100597140932
2748010 2 18333735736104857183
29004967 10 18334579074350026523
369184 2 18273217508100012057
5084963 1 17241053106360963855
528886 8 18336542729245345107
68250623 7 18411703205289780655
9939556 21 18342176635505629375

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.95
1.59
0.96
0.99
0.08
0.24
0.24
-0.32
-0.49
-0.15
0.1
-0.02
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.038

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 756-Cinnamic acid (444539)
 OpenBabel04122607053D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8091    1.0736   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -1.1212    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.2428    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    1.0706    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -1.2813   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.5303    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    1.3454    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -1.0065   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.3069   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.3931   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -0.0077   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.9121    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -2.3112   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -1.5586    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    2.3672    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -1.8151   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    0.5208   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    1.4255   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.8609   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444539

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.14
11 0.71
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006C87B00000001

>  <PUBCHEM_MMFF94_ENERGY>
28.3274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413385427962947672
11062470 55 18410292527354609718
12932764 1 17561075943029479822
13024252 1 15864072070601356649
14144814 61 18408604751420825154
14325111 11 18410575076257780144
15669948 3 18271801371383299142
15775835 57 18335706022229058296
18186145 218 17894629240760956070
190213 19 17676488354039121422
20201158 50 17989208131254322599
20279233 1 16774075163805536246
20871998 184 18130230470826645879
23402539 116 18201146694722453125
23463225 33 18337107861195289474
23559900 14 18272646827817316328
3248919 1 17418100883992029762
57096353 35 18337390551462979734
6333449 129 18343863316618333845

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.66
1.36
0.62
4.33
0.03
0
0.32
-0.28
-0.45
0.01
-0.03
0
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.411

>  <PUBCHEM_SHAPE_VOLUME>
122.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 755-Cineole (Eucalyptol) (1, 8-Cineole)  (2758)
 OpenBabel04122607053D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.0266   -1.1890   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.1397    0.0002 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2002   -0.4308   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3664   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.4396    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    1.4400   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.4485    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    0.4490   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.4263   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.7526    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.7519   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.7855    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    1.3788    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    2.4665    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.4670   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    1.3797   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    0.9921    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -0.1782    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.1775   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.9926   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.9190   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -2.0809    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -2.0806   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -0.1279    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -1.8011    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.6753    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -0.1269   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -0.6745   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.8003   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2758

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
3 0.28
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 10 11 hydrophobe
8 1 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00000AC600000001

>  <PUBCHEM_MMFF94_ENERGY>
38.3875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15118964766758913508
13024252 1 14203404797501060330
137420 1 12310392494010875493
14128692 85 18262256485309817894
14817 1 12950157061421788961
16945 1 18266740358220859072
20653085 51 13407646455264382238
20653091 64 17558557051968513835
21922407 69 16414352462667106187
29004967 10 17968669322698254968
369184 2 17415261850659446106
5084963 1 17614563635845719653
528886 8 17895481323327503141

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.52
1.57
1.48
0.07
0.18
0
-1.28
0
-0.2
0
0.2
0.31
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.662

>  <PUBCHEM_SHAPE_VOLUME>
128

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 754-Chrysophanol (10208)
 OpenBabel04122607053D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.0123   -2.7748   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.4151    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.8982   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2270    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.7994   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.5891   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.3168   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0716   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.1979   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.6805   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.3637    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4132   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.5388    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.8466   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    1.8957   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -0.0564    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    1.3291    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.1412    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.4433    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -1.4825    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    2.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -0.4870    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    1.9692    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    2.1000   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    1.3049    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    0.4902   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -3.1507   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -2.7125   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10208

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.4
11 -0.15
12 0.08
13 -0.14
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.45
29 0.45
3 -0.57
4 -0.53
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 6 11 12 13 15 rings
6 5 6 7 8 9 10 rings
6 7 8 14 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
57

>  <PUBCHEM_CONFORMER_ID>
000027E000000001

>  <PUBCHEM_MMFF94_ENERGY>
59.968

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409157835681607603
10411042 1 17257653851357525250
10493431 412 18341623568715496841
10498660 4 18410014316880403660
10608611 8 18410571751795051869
10616163 171 18411140272331696615
10863032 1 18341049635855004801
10967382 1 18338797814571731815
11132069 177 18410570682332390504
11471102 20 18410852140318980156
12236239 1 17822006562851537564
12403814 3 17603299362626201557
12954195 1 17986132729314017828
13132413 78 18412545443875967197
13140716 1 18265901250412773691
13221675 6 18411418435925285438
13380535 76 18409448098472629202
138480 1 17834113048576572642
14790565 3 18338247075453939596
15196674 1 18410856538175502598
15442244 35 18122624946748759626
15536298 74 18342458097718750862
16945 1 18266741474869989125
193761 8 17834114139133788261
19591789 44 18267304416270561508
200 152 18059568118463123101
20510252 161 18271808994955595920
20739085 24 17905076688658653161
21267235 1 18410583889346328047
21421861 104 17898003543188694898
21501502 16 18339077090535833938
2334 1 18410855456002058019
23366157 5 18041565711682075658
23402539 116 18342167908242756412
23463225 33 18337110072797244981
23559900 14 18270115687631369902
238 59 16165491913030388229
2748010 2 18411139104237449863
3312278 4 18412829087879636537
335352 9 17906452125842886541
34934 24 18410568470645538693
350125 39 18193843866976130841
4409770 3 16022811536436954438
474 4 17603874454884691684
5104073 3 18410293588306517274
53812653 166 18342454854802385576
7364860 26 18269556040312574950
8809292 202 18334299755542110523
9709674 26 18411705374137761686

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
7.28
2.72
0.6
1.72
0.51
0
-1.12
0
-0.19
0
0.01
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
833.541

>  <PUBCHEM_SHAPE_VOLUME>
190.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 753-chromanols (92890)
 OpenBabel04122607053D

 21 22  0  0  1  0  0  0  0  0999 V2000
    0.7214    1.7698   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -1.7042   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -1.0714    0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3177    0.0619    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -0.5375    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    1.2419   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.8310   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -1.4133    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.3152   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.9287    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    0.4352   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.8203    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -0.2660    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.3790    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    2.0506   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.9756   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -2.4795    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    2.3776   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.6148    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.0562   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.8128   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92890

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 -0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
21 0.15
3 0.42
5 -0.14
6 0.28
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
6 1 3 4 5 6 7 rings
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016ADA00000001

>  <PUBCHEM_MMFF94_ENERGY>
29.1275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11959145490272518339
12524768 44 18411418375864431975
12897270 3 18338517559402721549
16945 1 18339360867720471281
17990270 104 18411138034685221438
193761 8 15599762278054072897
19973954 147 18410576167158393841
20201158 50 18410851053586850039
21040471 1 18409727365514279416
21501502 16 18408884070350300897
23402655 69 18339343203300919613
23552423 10 18260831488048738059
23559900 14 17477201631894973310
241688 4 17978795605857529288
2748010 2 18337669685724627197
29004967 10 18341892991327743714
369184 2 17167852080465173057
5084963 1 18200591389262237747
528886 8 18338512066097313065
66348 1 17689150106664312769

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.55
1.82
0.72
0.58
0.03
0.02
0.01
-0.04
-0.25
0.19
-0.2
-0.12
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.845

>  <PUBCHEM_SHAPE_VOLUME>
118.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 752-Cholestanol (3240)
 OpenBabel04122607053D

 76 79  0  0  1  0  0  0  0  0999 V2000
    0.9279   -0.4125    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -0.0710   -6.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5371   -1.2118   -6.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0212   -1.3682   -4.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7244   -0.0353   -3.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3590    0.0112   -3.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9309   -0.8630   -6.4298 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5256    0.9896   -5.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.3627   -2.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1075    1.2041   -4.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -2.5245   -6.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -2.3901   -4.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025   -2.1166   -7.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.5223   -3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.1291   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.6402   -7.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811   -0.1874   -7.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2322   -1.5069   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    0.3174   -4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    1.0579   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -0.3014   -0.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7608    0.9868   -6.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750   -1.2199   -7.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.8164   -4.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215   -0.3013   -4.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680   -0.1962   -4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0909    1.0061   -4.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1204   -1.4895   -4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.0408   -6.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.8365   -4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -0.0378   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -1.2015   -5.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    0.6698   -4.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    1.9441   -5.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -1.5214   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    1.3963   -5.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    2.0914   -4.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -3.1370   -7.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -3.1437   -5.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -2.1470   -5.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -3.3834   -4.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.8984   -8.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -2.9271   -7.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -2.6334   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -3.4571   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    2.1162   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.1012   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.1147   -7.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.4304   -7.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -0.0466   -8.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    0.2371   -8.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.7570   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.3711   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.3539   -4.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.3036   -4.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.1740   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    1.8148   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    1.3427   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.3395    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    1.3178   -6.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.8393   -6.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775   -1.8400   -8.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2116   -0.7351   -7.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -1.8968   -6.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    1.7758   -4.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462    0.6577   -4.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -0.3934    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -0.2881   -3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872   -1.2677   -4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714   -0.0721   -5.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1066    0.9521   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1291    1.0498   -4.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6122    1.9482   -4.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6232   -2.3540   -4.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -1.4478   -4.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -1.6705   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 67  1  0  0  0  0
  2  3  1  1  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  1  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  1  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  1  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  1  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  2  1  1  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  1  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 51  1  6  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
3240

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
540

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QYIXCDOBOSTCEI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.4

>  <PUBCHEM_EXACT_MASS>
388.370516150

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H48O

>  <PUBCHEM_MOLECULAR_WEIGHT>
388.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.370516150

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
21  1  3
17  23  3
2  16  3
3  11  3
4  12  3
5  10  3
6  19  3
7  13  3
9  14  3

$$$$
NMPC 751_ (534942)
 OpenBabel04122607053D

 75 78  0  0  1  0  0  0  0  0999 V2000
   -8.6529   -0.9047    0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -1.3113   -0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0747   -2.1948   -1.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3148   -2.3751    0.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6969   -0.6292   -1.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5651   -1.9728   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -0.8551   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -2.0382   -1.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3688   -0.4371    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -3.6432   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -3.5268   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.2043   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -3.0600   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -2.9843   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038   -2.1231   -1.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4365    0.3011   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -1.9834    1.6326 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6677   -0.3987   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6913   -0.8039   -0.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9091    0.4814   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.0173   -2.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0561   -0.8729    3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.0117    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5737   -4.3038    6.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -4.2559    6.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  1 68  1  0  0  0  0
  2  3  1  6  0  0  0
  2  9  1  0  0  0  0
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 13 41  1  0  0  0  0
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 15 23  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
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 21 56  1  0  0  0  0
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 25 67  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 29 73  1  0  0  0  0
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 29 75  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
534942

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
682

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhex-4-enyl)-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhex-4-enyl)-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FOUJWBXBKVVHCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8

>  <PUBCHEM_EXACT_MASS>
398.354866087

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

>  <PUBCHEM_MOLECULAR_WEIGHT>
398.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3CCC4C(C)CCC=C(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3CCC4C(C)CCC=C(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.354866087

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
19  1  3
15  23  3
17  24  3
2  18  3
3  10  3
4  11  3
5  21  3
8  14  3

$$$$
NMPC 750-NMPC_750-cholest-5-en-3beta-ol-acetate_45044256)
 OpenBabel04122607053D

 79 82  0  0  1  0  0  0  0  0999 V2000
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    1.8350    0.4866    3.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -3.3126   -3.6350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0955   -2.8751   -3.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0993   -3.7200   -2.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6820   -3.6087   -1.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0938   -1.8027   -3.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7260   -3.6312   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0343   -2.1133   -5.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -4.5256   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -1.3989   -5.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -3.1585   -3.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -1.0722   -3.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.0792   -1.5897   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0277    0.4223   -2.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -1.7744   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247   -0.6930    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535   -0.3086    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.1151    2.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -1.5089    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791    0.7390    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.1095    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3303   -0.3184   -5.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7196   -2.1270   -3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -1.0878   -4.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -3.8941   -5.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -4.2935   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -5.2740   -4.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.8380    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -1.5973    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -2.7968   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -5.1326    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -5.0663    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
45044256

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
693

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>R</I>)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(3R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23-,24?,25?,26?,27?,28?,29?/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-WOOIZHOCSA-N

>  <PUBCHEM_XLOGP3_AA>
9.1

>  <PUBCHEM_EXACT_MASS>
428.365430770

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
428.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@H](C4)OC(=O)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365430770

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
23  1  6
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
NMPC 749-Cholest-5,3-ol,5-acetate (Cholestane) (6857534)
 OpenBabel04122607053D

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 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6857534

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
2
3
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 22 hydrophobe
3 25 26 27 hydrophobe
5 1 2 6 10 12 rings
5 16 21 23 24 25 hydrophobe
6 1 2 3 4 7 8 rings
6 3 4 5 9 11 13 rings
6 5 9 14 17 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0068A33E00000001

>  <PUBCHEM_MMFF94_ENERGY>
84.2401

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14851603323286880492
10554248 39 18128242412090662639
10674148 151 18260837003899667324
10693767 8 13686304543356579308
10763959 59 17632577192774071496
10906281 52 17894923961580299270
11646440 116 16370722643229109684
11961588 58 17489297565290166695
12011746 2 16200159837023903802
12035758 1 14923944565444285417
12236239 1 18186797019586157562
12403259 415 17417811802565265787
12422481 6 17822848659561002181
12596602 18 17821732749505555441
12633257 1 16950284044082115359
12788726 201 18259977180752766876
13140716 1 15937827430498364006
13690498 29 16557891481629369063
13914758 101 18201722834399263682
14251764 18 17603867857677742207
14251764 30 10665223765512766545
14341114 328 18040715853718040939
14347329 18 17775003432653431945
14765038 42 17313109686865828780
14849402 71 17386578005836031861
14931854 50 16271661061198982652
15081414 286 16877937248537167854
15183329 4 15841555154754084355
15196674 1 15051189968839077354
15238133 3 18335977640641037784
15840311 113 17968375629315099349
17913733 40 16732980904038092241
17980427 23 18113901602119819887
18222031 100 13614244780481231982
18769570 83 18410855464829772473
19958102 18 16415208853281147013
20775438 99 12605958528301926821
21033648 29 18059846311741811512
21033650 10 18060419149206294355
21267235 1 15864340330159000114
21279426 13 16056879169108816471
21424621 283 18410014334112754003
21521239 73 13901903414680949165
21623969 137 14996281418203051801
21756936 100 18260829328366003451
21781055 127 17821734949494597164
21859007 373 17274809230315543024
22122407 14 18114757026366939465
221357 26 15267349517467428682
2215653 11 15410899578136415058
22224240 67 16805323302016537827
22393880 68 16343694473975039423
23559900 14 15338553955192022418
23569914 152 15334927516625010837
2838139 119 17775000134108186865
312425 54 14707210960230397745
3633792 109 17845946134812278286
3680242 22 16370997547211721120
3882209 13 15836796291860833918
392239 28 16226047820967046277
397830 11 12324249411480401607
4058900 60 18201166459883140579
4093350 32 18334574638614550914
4340502 62 15646770098224383736
439807 62 11959433627693473909
465052 167 12035449445614362694
474113 269 16844737401022373438
5104073 3 16443907318374354288
5283173 99 17275382110407237019
5385378 56 17458059331337391970
59682541 52 15769777905821420165
59755656 215 16702306741003927448
999808 66 13334731327961117977

>  <PUBCHEM_SHAPE_MULTIPOLES>
555.65
17.03
2.26
2.08
11.92
0.73
-0.28
15.24
0.3
2.84
0.15
-0.94
-0.19
-1.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1142.282

>  <PUBCHEM_SHAPE_VOLUME>
317

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 748-Cholest-4-ene-3,6-dione (101934)
 OpenBabel04122607053D

 71 74  0  0  1  0  0  0  0  0999 V2000
    4.2092   -1.6227    2.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    2.2060    0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.8734   -0.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2098   -0.8611    0.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -0.9624    0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4110   -0.8234   -0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8202    0.2383   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5065    0.3671   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.9164    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    0.3980   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -1.8014    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.2010   -0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9927   -0.9694    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -1.1314   -1.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7032   -2.1468   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.0277    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.5438   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.9360    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -0.9681   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -1.0357   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.1749   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    1.7625   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786    0.6750    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    0.3116   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    1.6148    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    0.3202    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0851    1.6936    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0534    2.8012    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570    2.0623    2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.1031    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.9036   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.1866    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.1449    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    1.2806   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    0.4197   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.7348    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -2.9221    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -0.3832   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    1.3523   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -2.7936    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.4206    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -1.8799    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.1109    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.1561   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.3169   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -3.0517   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -2.0846   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    2.3796   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.6052   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -1.0563   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -1.9340   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -0.8327   -2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.2744   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -1.8197    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.8588   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -0.1713   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.5002   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    2.7773   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.0580   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    0.5304    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.5650    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    1.0809   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238   -0.4360    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    0.0230   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    1.6089    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355    3.0487   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4970    3.7182    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319    2.5144   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    2.2832    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309    2.9571    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    1.2565    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  6  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  3  1  6  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  6  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  6  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 44  1  6  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101934

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.14
13 0.06
16 -0.12
18 0.49
2 -0.57
22 0.06
23 -0.14
25 0.49
60 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
3 27 28 29 hydrophobe
5 14 20 24 26 27 hydrophobe
5 3 4 6 9 11 rings
6 12 16 17 22 23 25 rings
6 3 4 5 7 8 10 rings
6 5 7 12 13 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
00018E2E00000001

>  <PUBCHEM_MMFF94_ENERGY>
87.2637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.771

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16009028423057403556
10554248 39 17845364445773840855
10674148 151 18411709790360719772
10693767 8 12319469748878726004
10763959 59 16773795939170350936
10906281 52 18261121815221922158
11475781 23 16200141067573865235
11646440 116 17167859777136654284
11963148 33 11458691837835796664
12011746 2 14979682143167480334
12035758 1 16226046708248782937
12236239 1 18409441522777608598
12422481 6 16660652826145794715
12788726 201 18412820274659869592
13140716 1 17024597926000174756
13690498 29 15553870226854311613
13782708 43 12324238369320215945
14251764 30 12179842818748354173
14765038 42 17967818279207682524
15081414 286 17603298254861918054
15082195 135 16773803605913925312
15183329 4 14476965563019967755
15188451 53 12035449458836731905
15238133 3 18272081699608659514
15840311 113 18261676953178613909
16994733 274 18058443382788427920
17913733 40 17530965761685017195
18222031 100 12319742453383998486
20775438 99 10878548760923738113
21033648 29 17132105870640146730
21033650 10 17489306421513140223
21130935 74 18040996237446778099
21267235 1 17022894615549813066
21424621 283 18272374165886767131
21521239 73 12391507581708216597
21623969 137 16081087082347389137
21637258 2 10953457440547443363
21781055 127 18260275162180287596
21792934 111 16370714904119873159
21859007 373 16343415094884158634
22122407 14 18337683021836049793
22149856 69 16660652795954449069
22182313 1 15720487933567625774
22393880 68 15267054891158575959
23559900 14 13901903470700464938
23569914 152 14114457541035801381
25222932 49 13695867077302772025
2748736 6 18130786703836396305
3004659 81 14476962319686935878
3663271 9 18186521016835508939
3882209 13 14688385001073217821
3918712 181 17988642948572893353
392239 28 17095241449595946413
397830 11 13984951774410888565
4093350 32 18412545401786266934
4340502 62 16877660175580188490
439807 62 10303515223071254933
465052 167 13479134609642436862
5104073 3 17241325927189725968
59682541 52 13758076260250208801
59755656 215 15410900651709395155

>  <PUBCHEM_SHAPE_MULTIPOLES>
585.07
17.79
2.35
2.22
14.51
1.02
-0.31
16.38
-2.5
2.23
-0.14
-0.87
-0.4
-2.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1225.354

>  <PUBCHEM_SHAPE_VOLUME>
330.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 747-Chol-7-ene,(5.beta.)- (22296247)
 OpenBabel04122607053D

 64 67  0  0  1  0  0  0  0  0999 V2000
    1.2291   -0.1733   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3511    0.8996    0.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7531   -0.4915    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1911   -0.5457   -0.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5767    0.1008    0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0742    0.8796   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -1.5493    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.6522   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    2.1591    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    0.7785   -0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6591    1.6419    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -1.7380   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.5333   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3470    0.0159   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.0084   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    1.9797   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    0.9185    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.7293   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.5965    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372   -0.2756    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    0.2232    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -2.0226    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -0.5602    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945    0.2624    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    0.6567    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.6400    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.2456    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.7436    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -2.3591   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -2.6099   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.7037   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.6699   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    2.8789    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    0.7599   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.9745    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.0763   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -1.8318   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -2.6835   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -0.4593   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    0.9064   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.8469   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.1218   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    2.9187   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    2.0969   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.9349   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284    1.0292    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    1.8302    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.5602   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -1.7477   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -0.0386   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -2.4252    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.6819    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139   -0.2821    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325   -0.1707    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644    1.1725   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.4611    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -2.5053   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -2.5894   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -2.1777    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -1.4679    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.8572   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -0.3167    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.1743   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    0.5496    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  1  0  0  0
  3  4  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  1  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  1  1  6  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  6  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 39  1  6  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22296247

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.14
16 -0.29
2 0.14
3 0.14
45 0.15
6 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 24 hydrophobe
5 1 2 5 9 11 rings
6 1 2 3 6 7 8 rings
6 3 4 6 10 15 16 rings
6 4 10 12 17 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
015436B700000001

>  <PUBCHEM_MMFF94_ENERGY>
74.4234

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.585

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336539508974850736
10906281 52 18200328701152916214
11089746 13 10375869654486988154
11315181 36 17561077029687958273
11578080 2 16589975028542332207
12166972 35 16660651777999636908
12236239 1 17748826302900693586
12403259 415 18342449353123573696
12633257 1 17704076222188582657
12788726 201 17845654725412604128
13140716 1 18196095658009951611
13224815 77 18259987106500730853
13288520 33 18408884048880810685
13583140 156 18410284796629800501
13782708 43 17603860058560575554
14341114 176 18339931428276781016
14849402 71 17986954244778336872
14856354 85 18187938316650465815
15196674 1 18412542149715120208
15209289 33 18334861623395836387
15788980 27 18334855013108663349
16945 1 18338786927030122741
17093844 174 18408315584068309041
17349148 13 17240491303269318420
17780758 139 17988927773274980025
1813 80 17458069256811335134
18927931 339 18334859420045926007
21033648 29 18337093618793917176
21267235 1 18411420643507028422
21279426 13 18267021653178423182
221490 88 18408885165525042784
22182313 1 18129391401229751575
23402539 116 18202558484420916868
23522609 53 18195839407471771944
23559900 14 18341037593379000520
335352 9 18411976958247726253
350125 39 18410578409337498936
5104073 3 18337948970779701074
542803 24 16702018678053650522
59755656 215 18040713662984676491
59755656 520 14620791604943734012
7226269 152 17417815028153972192
7495541 125 18114190777835916808

>  <PUBCHEM_SHAPE_MULTIPOLES>
493.91
13.42
2.08
1.31
18.6
0.26
-0.3
-2.1
3.81
-0.88
0.04
-1.65
-0.16
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1031.581

>  <PUBCHEM_SHAPE_VOLUME>
274.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 746-Chloromethyl 2-chlorodecanoate (543259)
 OpenBabel04122607053D

 35 34  0  0  1  0  0  0  0  0999 V2000
    2.7009   -2.9416    0.3208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    3.4219   -0.5467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.8785   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.4475    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -0.3102    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.4793   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.0197   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.8425   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    0.2216    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.0531   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    0.5183   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -1.3733   -0.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1340    0.6864    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -0.2957    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.9970    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.4900    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -1.2317    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.4493   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -1.2656   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.9286   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.7927   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -0.0407    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.7525    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    1.0477    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820   -0.6795    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.1470   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.8598   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -0.2975   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.4319   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.4780   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    1.5149    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0694    0.8990    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2764   -0.2240    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    2.2067    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    1.8120    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  6  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
543259

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
28
17
37
33
41
13
31
3
22
44
5
30
32
8
39
49
14
10
24
9
36
26
53
34
50
7
47
20
52
58
29
59
12
42
51
35
18
40
27
46
23
57
19
25
43
4
45
2
55
48
54
21
6
38
15
16
56

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
12 0.35
14 0.66
15 0.57
2 -0.29
3 -0.43
4 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00084A1B00000001

>  <PUBCHEM_MMFF94_ENERGY>
5.7897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11239730638788754771
10912923 1 17989202625897702303
11287383 113 18412546509871764795
125118 31 18200317620449230873
13533116 47 18115027390405446451
13955234 65 18335137557770199106
14251732 16 18339082700770808019
14251740 57 12829747614877457800
14251764 38 18339360739268020325
14251764 75 18048883184376353516
14774955 27 18340484572904664461
15342168 16 18340486776101360333
17810953 82 18337675325107156852
17834072 33 17774998003936004215
17844677 252 18338803299978445169
212847 35 17775282750949924051
23081809 10 17632573826310449631
23532345 1 18410577296576693154
23559900 14 17822589234514275047
270888 7 18197777915396603056
3060560 45 15410895176058726604
31174 14 18262230019995672782
44154327 71 18272369810594971020
449060 62 18272368693908443500
465052 167 11602821280975854345
474 4 18411418457553161184
5374978 207 18259984842910456551
57483677 85 18409448098166576757
59682541 52 9871749062415250209
633830 44 18341890857209260406
8272917 22 18411699885459415390
960060 61 10591762112269017321
9999458 23 18408887343706542982

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.69
14.42
2.79
1.04
29.71
1.41
-0.1
7.32
-3.09
-6.58
0.18
-0.4
-0.09
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.713

>  <PUBCHEM_SHAPE_VOLUME>
195.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 745-Chloroacetic acid, hexadecyl ester (543598)
 OpenBabel04122607053D

 56 55  0  0  1  0  0  0  0  0999 V2000
    1.5206   -0.0448    1.7036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.2185   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.6203    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.0353   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.5767   -3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.4120   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    2.0008   -4.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -1.4477   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    3.0507   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -1.6222   -1.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7668    4.2978   -2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    5.0114   -4.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.4778   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    5.4047   -5.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    6.3841   -4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -0.8877   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    7.7305   -4.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755   -1.7871   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    8.4642   -5.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.7862    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.3217    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.6439   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    1.1607   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.4311   -3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    0.8403   -4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.5403   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -0.6342   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    2.3843   -5.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.1249   -4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -1.2588   -3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -2.4149   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    3.3264   -3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    2.6138   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -2.4430   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    4.9854   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    4.0391   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    5.8938   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    4.3680   -4.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.0188   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    0.2997   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    5.8245   -6.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    4.5110   -5.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    6.5502   -5.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    5.9380   -3.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142    0.0271   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740   -1.3701    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    8.3556   -3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    7.5995   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -1.3389   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640   -1.9397   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150   -2.7704   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    8.5861   -6.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    9.4505   -5.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    7.9216   -5.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.2880    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.0387    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
543598

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACBeggEICCAAABAAIAACQCAAAAAAAAAAAAAAAAQBAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-propyltridecyl 2-chloroacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-chloroacetic acid hexadecan-4-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecan-4-yl 2-chloroacetate

>  <PUBCHEM_IUPAC_NAME>
hexadecan-4-yl 2-chloroacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecan-4-yl 2-chloranylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroacetic acid 1-propyltridecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H35ClO2/c1-3-5-6-7-8-9-10-11-12-13-15-17(14-4-2)21-18(20)16-19/h17H,3-16H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UHNOPVKDSAPUTC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
318.2325580

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H35ClO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC(CCC)OC(=O)CCl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC(CCC)OC(=O)CCl

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.2325580

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  13  3

$$$$
NMPC 744-Chlolest-4-en-3-one (91477)
 OpenBabel04122607053D

 72 75  0  0  1  0  0  0  0  0999 V2000
   -6.8544   -2.4311   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    1.1660   -0.3150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0769    0.6383    0.9434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4432    0.8191    0.8794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9907    0.0441   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2628    0.8877    0.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    0.3455   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.2733    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.1343   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2252    0.4150   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3192    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.3122    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    1.5451   -0.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5740    2.6747   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -0.2106    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    0.4649    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -0.8820   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    1.5497   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    1.1923   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    1.1345   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -1.1726   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528   -1.0458    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -1.6377   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -0.3026   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -0.5915    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -2.0874    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -2.6934   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -2.8614    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -0.4470    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.8850    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.0173   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.2021    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.7062   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.6871   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.6870    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.2846    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.4198   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -0.2666   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    2.3316    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.6401    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.8736    3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.7412    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    2.6378   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    3.3068    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    2.9922   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.9310   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    1.5304    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.0655    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -1.8329   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.5242   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    2.3271   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.7909   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164    1.6430   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    1.7017   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    1.6144    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.0683   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    1.3335   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    1.7298   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.9671   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010   -0.2923   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776   -1.2757    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.8202    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.7058   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.2073    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -0.0395   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -2.1818    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.7762   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281   -3.7042   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -2.0956   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -2.9136    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -3.8920    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -2.4084    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  1  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  6  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  2  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  6  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 43  1  1  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 24  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91477

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 -0.28
16 0.14
21 0.06
22 -0.14
23 0.49
61 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 20 hydrophobe
3 26 27 28 hydrophobe
5 13 19 24 25 26 hydrophobe
5 2 3 6 8 11 rings
6 2 3 4 5 7 10 rings
6 4 5 9 12 15 16 rings
6 9 15 17 21 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0001655500000001

>  <PUBCHEM_MMFF94_ENERGY>
82.4996

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.697

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15410890773886053210
10319926 262 16200156482153370538
10670039 82 14129052595831929238
10693767 8 17676476230006348410
11991303 11 17536310332857575964
12011746 2 16153701072630088177
12035758 1 15123791790397966450
12166972 35 18411981390443167088
12236239 1 18201726179783343465
12422481 6 15410889631498826312
12596602 18 17918273160400742626
12838862 33 16056885702951403499
12954195 1 16950559922621630620
13140716 1 15912193407813308373
13533116 47 18412826911143535912
1361 4 18337954622582810646
13668630 136 18261109690250079570
13782708 43 18408321103106591430
14251764 30 18334573546969852546
14931854 50 15936956527527492127
15064981 194 14201404893926009991
15183329 4 15936406720110543504
15475509 35 18201431493983122306
16728300 4 17774440469266891806
16994733 274 8790886263483686398
17349148 13 17988655145883692173
17980427 23 12967120631768650545
1813 80 18201169814263155004
19958102 18 16443063855722507922
2026 5 18333729087649419074
20567600 247 18334290951297205130
20691028 202 9511457823297049398
21267235 1 15719400568339081513
21307412 95 17240492402755112426
21344244 181 17748828552720402186
21521239 73 17822007635976040530
21637258 2 18410853261511159792
21641784 216 14273725223238909038
21682296 61 18187930543128548214
21792934 111 15841003160845484225
22061861 79 17822013112159497890
2215653 11 17094962143646311570
22393880 68 15719397273376407361
23522609 53 17914084072370459825
23559900 14 16009593628269939501
23569914 152 16956996377464556150
23569943 247 18115582634807939114
2748736 6 9727337014795597702
2838139 119 8430310230602277726
3383291 50 17775566450799718894
34797466 226 16805889601295513188
350125 39 16128105558532385081
392239 28 13902182677844539226
397830 11 11815607635800269252
4058900 60 12396291530809827312
4258327 124 11169916091690357251
437815 12 17822011999858096108
465052 167 18202002148991438036
474113 269 17774994666435367783
5104073 3 15338294354320012030
513202 73 18337391543521498420
531348 171 18335980870530180237
5364581 5 13973383799347783874
5718773 13 18411980290852437551
59682541 52 17240485801965150566
59755656 215 15936401247931811962

>  <PUBCHEM_SHAPE_MULTIPOLES>
570.36
17.53
2.5
2.04
11.4
1.21
-0.3
17.39
1.05
2.72
0.13
-0.76
-0.32
-0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1186.577

>  <PUBCHEM_SHAPE_VOLUME>
324

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 743-Chicoric acid (5281764)
 OpenBabel04122607053D

 52 53  0  0  1  0  0  0  0  0999 V2000
   -1.7147    1.7350   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    1.7333    0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    3.6217   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    3.7054    1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    4.0698   -1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    4.0768    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -0.5266   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.5213    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.8730    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339   -3.9172   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5996   -1.8260    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   -1.8639   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    2.0344   -0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3268    2.0407    0.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1325    3.3443   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    3.3757    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    0.4094   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    0.4092    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -1.1569   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037   -1.1736    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.2969   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    0.2889    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.9148   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.9240    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -2.4130    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -2.4400   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -0.1299   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -0.1434    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503   -2.6420    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113   -2.6762   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8088   -0.3591   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   -0.3797    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629   -1.6150    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299   -1.6460   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.2833   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.3147    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645    1.2195   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.2064    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -1.8084   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.8130    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -3.2164    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -3.2459   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366    0.8572   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    0.8521    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096    0.4484   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    0.4304    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    4.4643   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    4.5627    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0129   -4.4559    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -4.5010   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0764   -1.0046    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -1.0388   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  4 16  1  0  0  0  0
  4 48  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 29  1  0  0  0  0
  9 49  1  0  0  0  0
 10 30  1  0  0  0  0
 10 50  1  0  0  0  0
 11 33  1  0  0  0  0
 11 51  1  0  0  0  0
 12 34  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  6  0  0  0
 14 16  1  0  0  0  0
 14 36  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  2  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 30  1  0  0  0  0
 26 42  1  0  0  0  0
 27 31  2  0  0  0  0
 27 43  1  0  0  0  0
 28 32  2  0  0  0  0
 28 44  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 33  1  0  0  0  0
 31 45  1  0  0  0  0
 32 34  1  0  0  0  0
 32 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281764

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
20
11
13
43
59
58
72
50
63
41
25
28
67
5
55
70
16
22
36
66
3
37
17
46
26
68
10
2
69
60
30
27
71
64
7
48
9
23
35
18
49
33
62
29
39
40
34
42
6
73
52
45
56
61
44
47
24
21
14
38
15
54
51
32
12
65
57
8
53
31
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 0.34
14 0.34
15 0.66
16 0.66
17 0.71
18 0.71
19 0.03
2 -0.43
20 0.03
21 -0.14
22 -0.14
23 -0.18
24 -0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.65
30 0.08
31 -0.15
32 -0.15
33 0.08
34 0.08
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.5
48 0.5
49 0.45
5 -0.57
50 0.45
51 0.45
52 0.45
6 -0.57
7 -0.57
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 3 5 15 anion
3 4 6 16 anion
6 19 25 27 29 31 33 rings
6 20 26 28 30 32 34 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
27

>  <PUBCHEM_CONFORMER_ID>
005097E400000001

>  <PUBCHEM_MMFF94_ENERGY>
79.4447

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.177

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18342457036635631928
11059845 2 18058183735020210057
11297750 10 18338785771648094512
11497681 19 18410856521844991942
11607047 191 12535633760310042965
11672396 167 18339921641281716279
117089 54 18335708260234684459
11756154 67 18408323302483398439
12013929 2 18408318879658710879
12539745 222 17917715651738440312
13150687 139 11242244126485827632
13248334 5 18053377983673867528
13631057 29 18336263436707977184
13673619 4 18410569591426748821
14340393 91 18040711455266004405
15131766 46 15336268118099653528
15152005 77 18201715137702715743
15773216 30 18265337399192239308
16067689 302 18273215318853887064
16992752 21 18334018263723141188
18335252 98 18341890789154369330
19246450 95 17632304428734270355
19301679 30 18130794408580132718
19841028 212 18335419093076398794
20771845 65 18342176704152156281
21049683 271 18335701676160342516
21130935 74 18124597746568597923
21267235 1 18410854360616540515
21344244 246 17968946409026212892
21403212 168 10592047959902412236
21716022 299 18114755935292409228
22224240 67 10303814284883429955
22899556 56 16629692713169460113
23523787 8 14923942379216151641
23523788 1 17417542319432743374
23559900 14 18116429435761735357
23729398 52 18268992175721907608
255183 451 18187926222418024181
3918712 181 9583250422185114119
393628 179 11314312775833411798
4107672 100 17677042431270949405
437815 12 18410856577120501987
44280117 145 18263363595536750036
4461854 278 17561362898638474542
5219985 9 18410854360632605136
54039377 194 18410857659568597358
5470011 282 18113618993572709134
54728670 133 16414921816902525049
5937810 71 11530746087017328015
6057620 51 18187651276556500342
6058803 2 16554505079856920613
636775 8 18410578362488640806

>  <PUBCHEM_SHAPE_MULTIPOLES>
629.27
29.15
5.21
1.16
1.2
3.84
0
-43.56
0.17
-0.26
-0.03
-0.01
1.46
2.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1343.249

>  <PUBCHEM_SHAPE_VOLUME>
345.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 742-Chavicol (68148)
 OpenBabel04122607053D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.5165    0.2830    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -0.2122   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -0.3903   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -1.3177   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.0599   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.1511    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    1.2267   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.1210    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -0.2789    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    0.6596    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -1.3747   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.3341   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -2.3141   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.9297   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -2.0204    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    2.2202   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -1.0228    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.6780    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.4209   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -0.5852    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68148

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.45
3 0.28
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 10 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00010A3400000001

>  <PUBCHEM_MMFF94_ENERGY>
19.0893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408605876538732816
11031198 65 16558753416703094932
11062470 55 18202846552040557873
11769659 78 14924521852151391977
12251169 10 18335134315338441384
13024252 1 14923937938341246655
14325111 11 18411699842288007884
15310529 11 15338841910994365927
16945 1 18334305253226642039
17846911 113 18341608204926122497
20528008 55 18341324561112175056
20645464 45 18202283597939953358
20871998 184 18199753703009718983
21040471 1 18191879932818092023
23402539 116 18341601629916560095
23402655 69 18120920730471801605
23552423 10 17608384754159747701
2748010 2 17974297516926381247
369184 2 18408878525547593198
6333449 129 18272926158840676135

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.22
1.27
0.79
2.44
0.04
0.03
-0.82
-1.55
-0.35
0.04
0.25
-0.01
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.853

>  <PUBCHEM_SHAPE_VOLUME>
116

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 741-chamazulene (10719)
 OpenBabel04122607053D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.5510    0.7120   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.5850    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.6579   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.8182    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.1321   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.0010   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.3026    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.0259    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.6482   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -2.1150   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.3118   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    3.1466   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -3.0916    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.9005    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    2.0561   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.0109    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.5586    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    1.5872   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.0419   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -3.1806   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -1.8261   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    3.5799    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    3.5286   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.5217   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -3.6529    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -2.9302    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.7285   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    1.2903    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.6354    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.0195    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10719

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.15
12 0.14
13 0.14
15 0.15
16 0.15
17 0.15
20 0.15
21 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
5 1 2 3 7 8 rings
7 1 2 4 5 6 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000029DF00000001

>  <PUBCHEM_MMFF94_ENERGY>
56.1493

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410007749563905358
10465860 228 18270410365020927153
10967382 1 18410571743194353428
10980938 120 18410292467504681395
11471102 20 18338230475531148717
11471102 22 18262535697191951425
13140716 1 18338232790133536000
13380535 21 18408896134982390431
13380535 76 18408878564218408931
13380536 305 18410300241437990596
13897977 150 18409443709052748663
14178342 30 18269821142346186083
14251717 144 18339071602105661015
14790565 3 18338532858599385300
15775835 57 18335143136742376956
16945 1 18409722945976971189
18186145 218 18342740736489537789
193761 8 17905323279915571564
20510252 161 17837775895327794673
20588541 1 18334859381190688694
20645477 70 18265041437168649655
20671657 1 18413111645198544831
21041028 32 17906176148540424035
21501502 16 18121776398697515692
21524375 3 18338512066234657935
21639500 275 18338216199255035917
2334 1 18049438441852495021
23559900 14 18270689770614847996
238 59 17830127469249364389
241688 4 17690558585354649778
25 1 18408605850747810629
2748010 2 18192429899006217190
3071541 250 17979645541231182670
350125 39 18121507018158657177
528886 8 18411130359604952928
53812653 166 18413105065313785738
63268167 104 18339358552912479355
7364860 26 18341048510621364374
7832392 63 18342173332686477639
81228 2 17399229141116761755

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
4.79
3.18
0.71
4
0.6
0.04
-1.76
0.68
-1.96
0.04
0.28
-0.06
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.643

>  <PUBCHEM_SHAPE_VOLUME>
157.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 740-Cerebroside (127034832)
 OpenBabel04122607053D

125125  0  0  1  0  0  0  0  0999 V2000
   -5.5041    0.6814   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346    2.2498   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4357    1.4868   -3.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0906   -0.0705   -0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    3.7127   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962   -0.7824    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    0.5234   -1.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -1.4665   -5.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -1.8262   -3.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -0.1502   -2.8131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    1.6546   -1.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7720    0.3034   -1.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4328    2.2931   -1.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8256    0.3805    0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4207    2.0075   -0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7232   -0.9498    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757    2.0613   -2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.6106   -3.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3041   -0.2062   -2.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4536    2.8410   -8.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    3.2611   -7.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    1.3752   -7.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    2.3868   -8.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    1.1603   -6.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    2.4058   -9.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    1.6622   -5.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.6387   -5.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    3.8396  -10.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767   -0.7436   -5.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802    4.5468  -10.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -0.9007   -3.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    3.8729  -10.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.8701  -12.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -0.6275   -3.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    5.2870  -12.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    6.0882  -12.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.7555   -4.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -2.1226   -5.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    5.4244  -13.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.8422   -5.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    5.2214  -14.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -4.1381   -4.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -6.5820   -4.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -7.4269   -5.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -5.3736   -5.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -8.2180   -6.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -9.1302   -6.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -5.5889   -6.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250  -10.3162   -5.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457  -11.3205   -5.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702    2.3498   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277   -0.4631   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    1.9279   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1411    1.1551    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    2.6964   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001   -1.3080    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536   -1.7177    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    2.7349   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    2.4795   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.6917   -4.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6076    0.5425   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841   -0.9432   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    4.0824   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -1.0900   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    2.9967   -9.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    3.4992   -7.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    4.3167   -8.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    3.2393   -6.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    0.7107   -8.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    1.0843   -8.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.7327   -8.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    1.3540   -8.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -0.4560   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    1.6700   -6.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.1185   -6.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    1.8041  -10.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.9088  -10.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    2.5518   -6.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654    2.0343   -4.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    0.4990   -6.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146    1.0930   -5.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.8248  -11.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    4.4282  -10.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187   -1.2854   -5.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    5.6009  -10.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338    4.5703   -9.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -0.3203    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    4.3745  -10.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    2.8420  -10.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    3.3036  -12.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    3.3184  -12.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    0.0681   -4.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    5.2268  -13.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    5.8390  -12.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    0.7850   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    7.0868  -13.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    6.2473  -11.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -2.4553   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -2.3598   -5.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -2.7543   -6.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -1.2235   -6.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    6.0509  -12.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    4.4614  -12.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -2.9932   -6.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -2.2137   -4.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    6.1755  -15.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    4.7932  -15.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    4.5351  -14.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -4.0326   -3.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -7.1949   -4.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -6.2442   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -8.1297   -4.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -6.7773   -5.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -8.8075   -6.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -7.5240   -7.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -9.5012   -6.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -8.5604   -5.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.4875   -7.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -4.8722   -6.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -6.5706   -6.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801  -10.8220   -4.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -9.9760   -4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167  -11.6358   -6.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069  -12.2089   -5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521  -10.9013   -5.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 16  1  0  0  0  0
  6 87  1  0  0  0  0
  7 95  1  0  0  0  0
  8 99  1  0  0  0  0
  9 31  2  0  0  0  0
 10 31  1  0  0  0  0
 10 73  1  0  0  0  0
 11  3  1  0  0  0  0
 11 12  1  1  0  0  0
 11 51  1  0  0  0  0
 12 14  1  1  0  0  0
 12 52  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  1  0  0  0
 13 53  1  0  0  0  0
 13  5  1  0  0  0  0
 14 16  1  0  0  0  0
 14 54  1  1  0  0  0
 15 13  1  6  0  0  0
 15 55  1  0  0  0  0
 15  2  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  6  0  0  0
 18 17  1  0  0  0  0
 18 10  1  0  0  0  0
 19 34  1  0  0  0  0
 19 64  1  1  0  0  0
 19 18  1  0  0  0  0
 19  7  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 24  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 25  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 26  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 28  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 30  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 31  1  0  0  0  0
 29 84  1  6  0  0  0
 29 27  1  0  0  0  0
 29  8  1  0  0  0  0
 30 32  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 32 33  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 35  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 37  2  0  0  0  0
 34 92  1  0  0  0  0
 35 36  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 39  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 38  1  0  0  0  0
 37 98  1  0  0  0  0
 38 40  1  0  0  0  0
 38100  1  0  0  0  0
 38101  1  0  0  0  0
 39 41  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
 40 42  1  0  0  0  0
 40104  1  0  0  0  0
 40105  1  0  0  0  0
 41106  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
 42 45  2  0  0  0  0
 42109  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43110  1  0  0  0  0
 43111  1  0  0  0  0
 44 46  1  0  0  0  0
 44112  1  0  0  0  0
 44113  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 46114  1  0  0  0  0
 46115  1  0  0  0  0
 47 49  1  0  0  0  0
 47116  1  0  0  0  0
 47117  1  0  0  0  0
 48118  1  0  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 49 50  1  0  0  0  0
 49121  1  0  0  0  0
 49122  1  0  0  0  0
 50123  1  0  0  0  0
 50124  1  0  0  0  0
 50125  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
127034832

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
885

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAADDzxgAcCCALABgCIAiFSEAIAAAAgAAAICIFIAAgTFBIAgQAnUAAFlgCfEAPY6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxy-N-[(1S,2R,3E,7E)-2-hydroxy-8-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetradeca-3,7-dienyl]octadecanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]pentadeca-4,8-dien-2-yl]octadecanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-hydroxy-<I>N</I>-[(2<I>S</I>,3<I>R</I>,4<I>E</I>,8<I>E</I>)-3-hydroxy-9-methyl-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]octadecanamide

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]octadecanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-[(2S,3R,4E,8E)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-9-methyl-3-oxidanyl-pentadeca-4,8-dien-2-yl]-2-oxidanyl-octadecanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxy-N-[(1S,2R,3E,7E)-2-hydroxy-8-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetradeca-3,7-dienyl]stearamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H75NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-20-22-26-31(3)25-21-9-7-5-2/h24,26-27,32-38,40,42-47H,4-23,25,28-30H2,1-3H3,(H,41,48)/b27-24+,31-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DNLCQLXPBPKXTD-UGYAIEHASA-N

>  <PUBCHEM_XLOGP3_AA>
9.7

>  <PUBCHEM_EXACT_MASS>
713.54418297

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H75NO9

>  <PUBCHEM_MOLECULAR_WEIGHT>
714.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCC)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/CCCCCC)O)O

>  <PUBCHEM_CACTVS_TPSA>
169

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
713.54418297

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
50

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
18  10  5
14  16  5
15  2  5
11  3  5
12  4  6
13  5  6
19  7  5
29  8  5

$$$$
NMPC 739-Gamma-Elemene (12309449)
 OpenBabel04122607053D

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.2322    0.7378    0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5954   -0.5487   -0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3577    1.9574   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.8256    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.4562   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -0.5985   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    0.6533    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3378    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    0.9606   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -1.8272   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -0.0917   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -0.6386    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -2.3187   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    1.5820    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -2.4871    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.5136   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.0761   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.8880    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    2.5769   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.0631    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.5507   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.6319    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    0.3072    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.0358    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.3157    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    0.6599   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    0.5870   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -0.0729   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.1084   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -0.6503    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -0.3470    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -1.6657    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -2.3684   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -1.6715   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -3.3272   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    1.7305   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.9714    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -3.4062    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -2.1415    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12309449

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
11
9
4
13
12
5
10
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.28
13 0.14
14 -0.3
15 -0.3
2 0.28
21 0.15
26 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.28
6 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
3 8 11 12 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBD3C900000001

>  <PUBCHEM_MMFF94_ENERGY>
34.5919

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335699481009892100
107287 299 18411983576422823515
10922049 32 18261680375892794442
10980938 120 18343017796054855591
11132069 177 18338228392271608376
12423570 1 10950894418317975575
12592029 89 18334576837510868298
12932764 1 17703787020650251921
13140716 1 18051696838846885857
13296908 3 18334580110065015703
13380535 76 18337952397826135278
14128692 85 18053389799148841150
14576447 43 17915158317295600247
14817 1 8554999744837355850
15001771 113 17982460286839965096
15219456 202 18333455330922980851
15309172 13 18337390568632363945
15775835 57 17988928894124371633
161256 15 18339364041843734540
16945 1 18201155537369291540
193761 8 18122343476035608092
20511035 2 17767661885486733668
20645476 183 17679030541377384372
20645477 70 18341043026533540919
20653091 64 18196089945734875554
21041028 32 18056497065958275009
21501502 16 18198342853687345105
21524375 3 18340198717329947228
21650355 55 16963208502550593602
22344851 341 18267306417915030928
2334 1 18339361851294635205
23402539 116 18268700779132508628
23419403 2 16157606383155422674
23493267 7 17821722836541804745
23552423 10 18264208002352985061
23557571 272 16805601465214715213
23598291 2 18060134294063662415
2748010 2 18265891358981862573
276578 36 18271812353703981960
3071541 250 18127141783655208174
528862 383 18409724041288739558
528886 8 18339358686024979296
53812653 166 18200595916099797376
568465 68 18120958332044866545
581208 293 18341606027398704916
7364860 26 18271525295443944246
81228 2 16973073299204561930
81539 233 18260826020713450638

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.49
2.47
1.16
3.38
1.02
0.24
-0.6
-0.45
-1.99
0.06
0.28
0.22
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.832

>  <PUBCHEM_SHAPE_VOLUME>
183.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 738-Cedrol (65575)
 OpenBabel04122607053D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -3.1720    0.1410   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.5228    0.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7108   -0.8851   -0.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5841   -1.4904    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.2587    0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0513    0.4281    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.6544    0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2855    1.6241   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.7711   -0.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0510   -1.5921   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.4499   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    1.3506   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -2.6233    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.1246   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    2.0138    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    1.9181    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.7659   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -0.6134    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.4027    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.1865    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.4061    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    1.7301   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    2.5903   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -2.3695   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -2.0463    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -0.7358   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.1357   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    2.2719   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    0.6693   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -2.9870    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.4793    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -2.3066    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -3.0085   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -2.4474   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.4520   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    2.3058   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    2.7883    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    1.9941    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    2.5181    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.5230    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    2.5939    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -0.2492    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  6  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  2  1  6  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9  1  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65575

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 13 14 hydrophobe
5 2 3 7 10 11 rings
8 2 3 4 5 6 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001002700000001

>  <PUBCHEM_MMFF94_ENERGY>
77.3926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192715535859108419
10863032 1 18343018925625940703
10948715 1 18413109433311616209
10967382 1 18410575097711693068
12138202 97 18188482596496530710
12423570 1 17043436550361751411
12491281 212 18412833481610120248
12524768 44 18334579031653684580
12808571 1 18271244902640762473
13024252 1 14129600216661831712
13140716 1 18336267846958927778
13172582 1 18261119534256891816
13380535 76 18411414055401502394
144361 1 18341886450145552659
14614273 12 18265607869823570060
14817 1 16550645755187877371
15309172 13 18262525796838919473
15490181 7 18190447281956978174
15557651 10 18118130177399868468
15775835 57 18265341603120274262
15881359 60 18118417360657245187
16945 1 18273494584893081002
18186145 218 18200595769997283572
20511035 2 18191331345135023078
20525323 117 18193272120892504168
21501502 16 18339918316153076310
21524375 3 18337956683944806459
21947302 44 18413667998345885008
22344851 12 11860062535878432567
22344851 262 18263364857312635764
22344851 341 18411129212769960050
22802520 49 18411145748620811806
2334 1 18408887364426712606
23388829 49 17689999359248552860
23402539 116 18119793953294091799
23419403 2 15693200489790351163
23559900 14 18202277040121147448
25 1 18124887758747763456
2748010 2 18334588939916487055
3060560 45 17911230625173823517
353137 74 18191850413592483391
5084963 1 18341324496597903849
528886 8 18196088846123040425
63268167 104 18197221351742305826
69090 78 18411132541369172405
81228 2 18190462859792980339

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4
2.58
1.16
1.15
0.8
-0.09
-1.57
0.22
-0.26
-0.1
-0.35
0.05
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
686.91

>  <PUBCHEM_SHAPE_VOLUME>
186.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 737-Cedrene (521207)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.7717   -0.6222    0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4196    0.7663    0.7899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7550    1.3424   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.0963   -0.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1328   -0.5513   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -0.7000    0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7472    1.5377    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.7786    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    0.7547   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.9132   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    2.4745   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.9217    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.7737    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -1.6376   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.9171   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.6265    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.3729   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0679   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -1.5378   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.0195    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    2.5888    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    1.5255    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.7440    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -1.7160    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    0.9224    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    1.0610   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    2.7256   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    2.2111   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    3.3914   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.2028    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    2.2371    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.7971    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -2.5043    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -2.6622   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -1.6471   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.3334   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -1.6708    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    0.0562   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -1.1377   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521207

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
13 -0.29
15 0.14
33 0.15
4 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 11 12 hydrophobe
5 1 2 6 7 9 rings
8 1 2 3 4 5 8 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F3F700000001

>  <PUBCHEM_MMFF94_ENERGY>
58.3184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.283

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18130504222977086040
11132069 177 18268990895551503842
11680986 33 18120659286409857362
11806522 49 18341044237213248950
12423570 1 14825997093155654356
12491281 212 17701839707947154968
13024252 1 17096666300427211494
13132413 78 18264216828495136076
13172582 1 18126020264440901617
13380535 220 18411704287542378941
14128692 85 18343021107606639363
144361 1 18272378589180829648
14761567 1 17902254508249354214
14817 1 16029580825348395948
14993402 34 18198059179660596029
15001771 113 18412826889030363259
15490181 8 17902234738520256201
15775835 57 18192441770348694217
16945 1 18058456421485516579
19868273 325 18340488842123054078
20511035 2 18270412718235529388
21501502 16 18271250511789046753
22112679 90 18340784649252462348
22344851 341 18341322379231781337
2334 1 18337957899341592401
23388829 49 18188778227848920804
23419403 2 16761056946116993665
23552423 10 18337112379574452073
23559900 14 18269276764839206822
241688 4 18335984190102147600
2748010 2 18336547208748424857
5084963 1 18339368568665521693
528886 8 17386295302371527407
63268167 104 18263084318643862595
68250623 7 18201157757898876247
7364860 26 18200874096852429208

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.91
2.42
1.13
0.04
0.75
0.1
-1.24
0.3
-0.26
-0.1
0.01
0.07
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.045

>  <PUBCHEM_SHAPE_VOLUME>
171

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 736-Cedr-8-en-13-ol (519545)
 OpenBabel04122607053D

 40 42  0  0  1  0  0  0  0  0999 V2000
    2.0757    2.4774   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.6008    0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4373    0.5337    0.9756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9061    0.9496    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1411   -0.2119   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2877   -0.4485   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.3145    0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5546    1.5780    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -2.0016    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.2119    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.5090   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    2.2953   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    1.0860    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -2.3255    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.8858   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.8344   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.1423    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.0626   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    0.3975   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.3388   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -0.7147    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    2.6178    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    1.4748    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -2.7731    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -2.0675    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.5658    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.6639   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    3.1342    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    2.3338   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.2021    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.2323    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    1.9398    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -3.2570    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -1.9742   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.6549   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.4708   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.7807    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -1.0518    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.9221   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    3.3301   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  1  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  6  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  6  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  6  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  2  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519545

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 -0.28
12 0.28
14 -0.29
16 0.14
33 0.15
40 0.4
5 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
5 2 3 7 8 10 rings
8 2 3 4 5 6 9 11 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007ED7900000001

>  <PUBCHEM_MMFF94_ENERGY>
62.6562

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17988633073698332224
10948715 1 17534051158215024061
11132069 177 17983570802327363178
11680986 33 18339078302017701202
12138202 97 17828760982280284343
12326174 3 17749104508769346016
12423570 1 15960644018771752033
13132413 78 18122353375834712796
13140716 1 18341620256883962793
13172582 1 17768263314194299049
13380535 220 18270117903158949561
14181834 199 18201427078281565876
144361 1 17773620340797596941
14761567 1 18195543694445444055
14817 1 11862510298191653660
15219459 52 18335703870650831524
15490181 8 18264488558174916025
16945 1 18196654218564526249
193761 8 18265065810480585994
20511035 2 18273217499362351890
20645476 183 17612020882141863268
21501502 16 18272093803179952993
22112679 90 18128550261975909239
2334 1 18412265034056102273
23388829 49 18268430139867356786
23402539 116 18196085548074071078
23419403 2 15752235141970758993
23552423 10 18411418406198072497
241688 4 18194117421689938272
2748010 2 18339074900097186259
5084963 1 18342459231437207657
528886 8 18043539300008172307
63268167 104 18122346774570153731
7364860 26 18202275913995424090
81228 2 17762914164476762194

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.88
2.67
1.21
1.05
0.53
0.04
-0.83
0.57
-1.23
0.07
0.01
0.26
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
690.844

>  <PUBCHEM_SHAPE_VOLUME>
184.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 735-Caulerpin (5326018)
 OpenBabel04122607053D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.5067    2.2460    2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.2492    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    3.7981    1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -3.8001    1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    1.1147   -0.6301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -1.1137   -0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.7284    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    0.7286    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.6541    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.6539    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -1.1089   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.1101   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.0685   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.0670   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    1.6158    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.6164    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    1.6325    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.6330    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.3413   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    2.3428   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.0800   -2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.0777   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.6994    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -2.7013    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.3469   -1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    2.3491   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -1.1526   -2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.1553   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    3.1924    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -3.1971    2.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    2.4394    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -2.4406    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    2.0893   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.0882   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -3.2826   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    3.2837   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    1.0103   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -1.0077   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -3.2944   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    3.2970   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.1781   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229    1.1814   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    4.0650    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    2.7113    3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    3.4909    3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -2.7170    3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -3.4967    3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -4.0688    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 26  1  0  0  0  0
 20 36  1  0  0  0  0
 21 27  1  0  0  0  0
 21 37  1  0  0  0  0
 22 28  1  0  0  0  0
 22 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5326018

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.43
10 -0.2
13 -0.15
14 -0.15
15 0.06
16 0.06
17 -0.1
18 -0.1
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.71
24 0.71
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.57
30 0.28
31 0.15
32 0.15
33 0.27
34 0.27
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 0.03
6 0.03
7 -0.05
8 -0.05
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
5 5 7 9 11 13 rings
5 6 8 10 12 14 rings
6 11 13 19 21 25 27 rings
6 12 14 20 22 26 28 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_CONFORMER_ID>
005144C200000001

>  <PUBCHEM_MMFF94_ENERGY>
88.0003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.924

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17897186653541842569
105312 117 17531259304924127087
10906281 52 18272079526798995192
11049842 53 17386268927267812634
11115154 58 17773873091455668077
11582403 64 17479405395928445080
12160290 23 17532355656057339695
12293681 160 18123470475575125120
12293681 25 18341611589465684418
12363563 72 17703514285789525524
12553582 1 17916312640826313868
12788726 201 17697050136844591496
13149001 5 18411419513898740820
133893 2 17202771530560861168
14022347 108 16954798784670276483
15775530 1 18194402414218445122
19319366 153 17616548259051271025
20775438 99 17699534191083631191
22182313 1 18266741466053214498
22393880 68 18266718222371035397
22907989 373 17677913377392233175
23419403 2 18198359535107818162
23559900 14 18412256264213510116
244849 19 18342175621903812651
2748010 2 18122344850245288155
3380486 77 17246388890578950778
376196 1 17623521658079083937
46194498 28 17916279754483723429
57527295 17 18271241621164423063
621550 5 17829930793748366083
70251023 43 17775001280473850557
9658208 31 18260259751320092939
9981440 41 17626071481035268369

>  <PUBCHEM_SHAPE_MULTIPOLES>
583.95
8.75
4.26
3.05
0
0.01
-0.72
0
8.5
-0.01
-4.24
0.01
0
5.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1329.953

>  <PUBCHEM_SHAPE_VOLUME>
304.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 734-Catechol (1,2-Dihydroxybenzene) (289)
 OpenBabel04122607053D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7858    1.3900    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.3900   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.6973   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.6974   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.3949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -1.3948    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.6974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.6974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.4814    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.2404    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.2403    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.7500    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -2.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
289

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.53
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_CONFORMER_ID>
0000012100000001

>  <PUBCHEM_MMFF94_ENERGY>
17.416

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17907302044052260854
18185500 45 18124311863841961887
21040471 1 18338797922051597637
23552423 10 18261396671511714934
29004967 10 18116721909416247465

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.26
1.75
0.59
0.07
0
0
0
0
0.31
0
-0.05
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.585

>  <PUBCHEM_SHAPE_VOLUME>
86.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 733-Catechin-7-O-rhamnoside (44257087)
 OpenBabel04122607053D

 55 58  0  0  1  0  0  0  0  0999 V2000
    4.4844   -0.2621   -1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    0.4135    0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    1.8985    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.8308    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.0954   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    2.5566   -1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -2.7855   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -3.9070    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841    1.7293    2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398    2.4631   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    2.0874    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3363    0.9416   -0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1784    2.1214   -0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5681   -0.3815   -0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5244    0.7403   -0.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0785   -2.0266    0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9688   -0.7043   -0.6036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7980   -2.8337   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -1.5206   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -1.9655    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -0.5723    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.3686    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.2237    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    0.1428   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -2.5515    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.7559    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    0.5532    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    0.5119   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866    1.3327    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979    1.2911   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167    1.7017   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    3.0333    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    1.1678   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    2.8317   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -0.6685    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    0.7863   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -1.8474    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.9154   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -3.2957   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -3.6539    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -1.3052   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -2.4447   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -1.7030    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    2.6421    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    1.6885    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    1.3070    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659    3.4428   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -2.2115    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -3.6194    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.2784    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    0.2001   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573    1.5715   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -4.1259    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    1.3811    2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0123    2.6195   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 44  1  0  0  0  0
  4 12  1  0  0  0  0
  4 45  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 47  1  0  0  0  0
  7 16  1  0  0  0  0
  7 49  1  0  0  0  0
  8 25  1  0  0  0  0
  8 53  1  0  0  0  0
  9 29  1  0  0  0  0
  9 54  1  0  0  0  0
 10 31  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  6  0  0  0
 11 32  1  0  0  0  0
 12 14  1  6  0  0  0
 12 33  1  0  0  0  0
 13 11  1  1  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  1  0  0  0
 15 13  1  1  0  0  0
 15 36  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  6  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44257087

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
239
429
463
261
334
238
389
273
419
317
31
407
346
464
301
396
123
255
388
356
461
430
399
152
422
180
11
306
82
467
204
279
327
128
263
379
183
276
8
196
360
474
338
414
349
139
465
262
372
267
400
105
437
432
189
344
163
218
385
9
140
290
417
458
353
442
200
478
252
472
246
441
251
447
473
440
73
268
333
64
166
434
141
448
477
229
157
277
402
63
426
366
167
57
409
314
452
390
319
72
446
369
287
445
259
351
316
27
202
179
164
40
342
245
26
117
248
479
475
383
449
271
367
256
308
397
98
380
110
45
364
176
29
81
193
335
307
66
146
207
453
411
187
250
42
91
443
158
234
113
336
53
249
68
217
418
423
97
161
370
28
421
352
231
313
221
93
188
14
159
318
170
227
235
126
205
395
103
94
416
254
265
222
122
355
460
376
410
280
375
462
359
206
111
363
468
108
326
39
365
341
172
264
320
153
130
107
86
156
90
424
121
67
323
192
373
209
144
420
135
431
49
101
87
18
174
425
394
450
104
216
85
237
451
275
223
343
384
92
61
332
79
337
65
178
190
198
32
194
208
386
285
133
415
124
284
78
226
177
456
391
112
191
44
33
201
181
230
137
303
382
381
74
404
272
43
296
339
182
62
154
199
361
427
138
142
354
459
75
348
219
120
298
36
311
115
35
225
286
454
56
99
25
58
195
83
3
294
291
330
438
350
10
469
412
310
315
213
55
210
106
340
368
253
269
476
299
300
46
270
215
288
127
392
228
470
436
455
377
428
160
325
100
24
184
52
51
278
362
12
242
169
186
165
76
444
401
312
321
125
147
233
6
21
109
241
168
243
30
131
41
457
22
212
232
304
281
116
305
34
244
7
132
393
89
59
197
38
102
15
293
5
69
47
283
143
118
260
220
224
405
48
289
214
374
171
173
60
292
148
80
162
266
324
398
406
37
95
322
88
155
257
295
2
282
439
114
84
145
347
175
96
119
185
13
4
331
258
20
70
247
129
358
134
466
151
357
302
149
408
77
54
387
71
371
413
16
150
328
240
403
471
378
50
435
136
274
309
203
23
433
211
236
297
345
19
329
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.42
18 0.14
2 -0.36
20 -0.14
21 0.08
22 0.08
23 -0.15
24 -0.14
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 0.08
4 -0.68
44 0.4
45 0.4
46 0.15
47 0.4
48 0.15
49 0.4
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.68
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 22 23 25 26 rings
6 24 27 28 29 30 31 rings
6 5 16 17 18 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_CONFORMER_ID>
02A34F3F00000001

>  <PUBCHEM_MMFF94_ENERGY>
100.3031

>  <PUBCHEM_FEATURE_SELFOVERLAP>
91.44

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385448738901343917
10050765 1 18409446960665888315
10835480 77 18200869690823021928
11007060 377 18334013909201445691
11475781 23 18202289126006118164
12390115 104 18411426145929924755
12422481 6 17240480312400588087
12616971 3 17385723646772663684
12788726 201 17488747744988589985
13540713 5 18266437889914426431
13631057 29 18268702987326298295
13690498 29 17487887020795310895
13782708 43 12607395582058315933
14790565 3 18263084460367363821
15183329 4 16630527323566322721
1577012 14 18114746040272703860
18222031 100 9295290521323547708
18335252 114 18337664231053040036
18608769 82 18339926034827141963
19302320 297 17967538977617208909
19611394 137 17750812115558731859
20691028 202 18411420592627258721
20715895 44 18411418423736806774
21033648 144 18335974282514682743
21033648 29 18338507664278301728
21236236 1 18337670927360975087
21279426 13 18342461452267901446
21756936 100 17989212534566290611
21774942 28 17560805386097396328
23198884 109 17918273152111559365
23559900 14 18341614858869648502
249057 25 17532372161025808694
249057 3 18410857634241892102
2748736 6 18410288138125445197
2838139 119 17988642982583763297
314194 84 9583514330433392733
335352 9 18410014313134121222
3680242 22 18114455721773642784
4073 2 18262801886607201130
4144715 1 18118690052663121314
44880568 143 14764628594986635161
5104073 3 18187080659168799035
5385378 56 18261388897684511658
59682541 52 16774076250284491228
6058803 2 17681265891988590910
6086070 43 17775278400026857883
6328613 192 18272088271193419811

>  <PUBCHEM_SHAPE_MULTIPOLES>
579.27
20.28
3.32
1.23
0.31
1.98
0.08
-16.03
0.28
0.43
0.12
0.73
-0.77
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1260.241

>  <PUBCHEM_SHAPE_VOLUME>
311.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 732-Catechin-3-O-rhamnoside (21626704)
 OpenBabel04122607053D

 55 58  0  0  1  0  0  0  0  0999 V2000
   -0.9731   -0.5054   -0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -2.4378    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    1.2443   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.9137    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -1.0785   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -3.4854   -1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -3.4631    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -0.2710    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    4.5256    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    5.6840   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.6051    0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7338   -1.0164    0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8555   -1.3550   -0.4706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6427   -2.8635   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662   -0.2188    0.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1519   -3.1703   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9263    0.9244   -0.7150 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2158   -1.4696   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -1.1404   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -4.6495    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    2.1982   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    0.1757   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.1641    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    0.4675   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.7879    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    2.7795   -1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.8727    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -0.5566    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    3.9590    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    3.9505   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    4.5404   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.4745    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.5997    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -1.0065   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -3.2519    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    0.0725    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -2.9120   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    0.6295   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -2.2004    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -1.9387   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -4.9616    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -5.2800   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -4.8338    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -0.3704    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.1150   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -3.1701   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    1.4960   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    2.3462    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.3318   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -2.6666    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    4.3927   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -4.0259    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.6876   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    3.9864    2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    5.9391   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 44  1  0  0  0  0
  5 13  1  0  0  0  0
  5 45  1  0  0  0  0
  6 14  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8 28  1  0  0  0  0
  8 53  1  0  0  0  0
  9 29  1  0  0  0  0
  9 54  1  0  0  0  0
 10 31  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  1  0  0  0
 11 32  1  0  0  0  0
 12 33  1  1  0  0  0
 13 11  1  1  0  0  0
 13 34  1  0  0  0  0
 14 13  1  6  0  0  0
 14 35  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 14  1  6  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  6  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21626704

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
76
57
25
72
54
47
64
23
68
49
45
69
36
53
3
65
52
60
71
74
55
30
58
73
4
48
10
44
16
70
32
29
66
39
22
46
17
26
31
19
37
56
14
63
51
11
21
61
28
50
24
27
15
8
75
33
67
38
18
5
62
20
35
42
9
59
43
2
40
12
41
6
13
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.53
11 0.28
12 0.56
13 0.28
14 0.28
15 0.28
16 0.28
17 0.42
18 0.14
19 -0.14
2 -0.56
21 -0.14
22 0.08
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 0.08
3 -0.36
30 -0.15
31 0.08
4 -0.68
44 0.4
45 0.4
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.45
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.53
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
6 19 22 23 24 27 28 rings
6 2 11 12 13 14 16 rings
6 21 25 26 29 30 31 rings
6 3 15 17 18 19 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_CONFORMER_ID>
0149FF5000000001

>  <PUBCHEM_MMFF94_ENERGY>
92.4154

>  <PUBCHEM_FEATURE_SELFOVERLAP>
86.365

>  <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17689991658773234770
11045515 52 18409445925145103529
11552529 35 18269556044575913384
11578080 2 17916563393849631664
12156800 1 17973410279762886457
12160290 23 18048346377745664916
12166972 35 18127689546947480275
12422481 6 17615728079169451049
12553582 1 18264226823068929430
12788726 201 18261385620740321362
13004483 165 18408039598006847330
13134695 92 18194120939511045781
13140716 1 18265617774572172506
13692114 37 17834373650117459957
138480 1 15671819871965562772
140371 6 18187660106444518238
14068700 675 18334573590447202684
14790565 3 17689433785023141084
15775530 1 18056447657203557000
15927050 60 17546444479726895863
16087824 20 18337389349785045533
17138139 8 17619866666890943333
17980427 23 17774453805514495299
18335252 114 18337095836278586239
18681886 176 18125714832401065994
20028762 73 17260451588146359711
20600515 1 18129119946448801635
20642791 13 18262799562881908438
21133410 38 17479460037743029905
21641784 216 18041861553260965548
21796203 349 17540294185718020050
23558518 356 18116440237119214098
23559900 14 17905880732443307483
23929065 36 18266719356369014840
255183 313 18196668293373510969
283562 15 18334572452259607450
3380486 145 18336835289685536881
4015057 19 18119802771221159679
4409770 3 18335694984448152285
463206 1 18263085585834067642
469060 322 16371869347604060597
508180 173 18189595268827229165
6004065 56 17978779435496031310
6443956 14 18192993944345214468
653340 110 18338228246569644746
9777508 108 18194675978372240408

>  <PUBCHEM_SHAPE_MULTIPOLES>
579.27
9.58
7.35
1.2
11.09
7.4
0.14
-9.02
-0.21
-7.82
0.02
-1.09
0.86
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1260.373

>  <PUBCHEM_SHAPE_VOLUME>
312.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 731-(PLUS)-Catechin (73160)
 OpenBabel04122607053D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.4059   -0.6834   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    2.8276    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.9396    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -2.7724   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.9872    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -0.7778   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.6542    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3387    0.5230   -0.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5584    1.9631    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.7034    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.5276   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.1744   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.7548    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -1.6950   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.2515    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.2806   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.4100    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.6350   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.5727    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -0.0407   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -0.4674   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    1.3796    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    0.8304   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.5980    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.5409   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -2.6524   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -0.3462    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    3.0537   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    0.6118   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.3635    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.0436   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.7792    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -2.5465   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -0.9984    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -1.0530    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  6  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73160

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
11
9
3
12
10
5
8
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
90

>  <PUBCHEM_CONFORMER_ID>
00011DC800000001

>  <PUBCHEM_MMFF94_ENERGY>
60.3957

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.782

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17489869362253894323
11471102 20 18412258467462706204
11552529 35 17843405330559655351
11595378 159 16702027460845091931
11796584 16 17458060469329580515
12107183 9 17698457524333576387
12236239 1 17489871570309968869
12553582 1 18272368668228284718
12596602 18 17131548457110755075
12633257 1 16128656344863740675
13134695 92 18342735251853425373
13140716 1 17982443008540474624
13533116 47 18201998845840067819
13544653 18 18408606945969823876
13760787 5 18201995538493496108
14252887 29 18408886256631254992
14386348 63 18113899381537324603
14739800 52 15553582150148993514
14790565 3 17761498388843672692
15196674 1 18340765957607881908
15375462 189 17917709119357011032
15961568 22 16298672801807709548
17844677 252 18411703166461125229
17870717 6 17168148906029987535
1813 80 18129957705732212884
18186145 218 17676767582758602724
18785283 64 17899138496565525676
193927 3 18337962169103788414
200 152 18272364265897355607
20645477 70 18410285904789664382
21033650 10 15647896981879314372
21065198 48 17988931063109165257
21065201 7 17023178301690668034
21267235 1 18342460314264942558
221490 88 18338516327438139052
23175994 123 18333452045405167197
23557571 272 17458616813533759765
23559900 14 17748824081938709326
239999 70 17967813868972601946
26918003 58 18187362125359713498
2871803 45 18260828159733926850
312423 11 18269847436679355820
33824 294 18410288129946532066
345986 75 17846213298604336274
34797466 226 17023192642528499727
465052 167 18272374178239296190
474 4 17414699162615011320
5104073 3 18198897016617311784
5283173 99 18115577137576795381
573450 72 16558749022872455831
602551 16 16660926689564523674
77492 1 17346319344972371845
9709674 26 18334292058865601556

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.9
2.14
1.12
3.44
0.43
-0.14
-4.68
-0.81
-2.75
-0.16
1.65
-0.16
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.101

>  <PUBCHEM_SHAPE_VOLUME>
212.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 730-Caryophyllene epoxide (14350)
 OpenBabel04122607053D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -3.0680   -1.2563   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -0.5194   -0.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5508   -0.2671   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.8526    0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2341    1.2395   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -1.1118    0.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5963   -1.7834    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -0.3954   -1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8302   -2.2378    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    1.8015    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.0721   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.6859   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.7416    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.8275   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.5003    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.7058    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -0.5170   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    0.7170    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.7211   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    1.8554    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.6392    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -2.6126    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.7348   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.6738   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -3.0427    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.4040   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.3376   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.2977   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.7773   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.3181   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.4627    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.8315    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.3135    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.8732   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.4519   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -1.2635    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.1488    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.3195    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    2.7346    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    3.4432    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14350

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
13
16
9
4
8
24
25
19
2
26
18
17
12
7
21
27
23
5
14
11
22
1
10
6
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.25
11 0.09
14 0.14
15 0.09
16 -0.3
23 0.1
39 0.15
4 0.12
40 0.15
6 -0.04
8 -0.05
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 12 13 hydrophobe
4 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000380E00000003

>  <PUBCHEM_MMFF94_ENERGY>
44.936

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18339095825357317374
104564 63 18339375049691965809
108231 29 18341602763334440264
10863032 1 16587747542253315171
11206711 2 18335145258651231358
12423570 1 16820510039649312939
12524768 44 17760074512483914027
13027679 85 18268716193432530073
13140716 1 18410853252531173137
13299463 15 18335129873972972805
14614273 12 18116427042462677453
14761567 1 18193258716114950837
14817 1 12011705766906394677
15279308 128 18410856555445062087
15775835 57 17823137834997303948
16752209 62 18261950752500309066
16945 1 18041278858720222350
17844478 74 17895771706245896291
20510252 161 18411976945135724000
20588541 1 18050003595219078140
22721475 48 18337109089371151005
22802520 49 18261112984484331126
2334 1 18338514256578359976
23419403 2 17765385011807169664
23493267 7 17385447600423475426
23559900 14 18340474570864523554
2748010 2 18264764527003598605
2897 32 17760356704461648405
31174 14 17833002911210042027
353137 74 18264203621454623128
63268167 104 18196936792926238251
7364860 26 17551520267586681625
81228 2 18270688562689729704

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.51
2.49
1.33
2.28
0.73
0.04
-1.23
-0.85
-0.93
0.5
-0.08
0.17
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
672.567

>  <PUBCHEM_SHAPE_VOLUME>
186

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 729-Caryophylladienol II (527418)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -3.8037   -0.6213    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.3651   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.2759    0.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8982    0.6995   -0.5408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4166    0.9891   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.6288    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.4850   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -0.3126    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.8288   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -1.4795    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    1.8454   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2560    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -1.2036   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.1829   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3708    2.8067    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.8709   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.2225    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    0.1740   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    1.0816   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.8500   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -2.1557    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.2759   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5543   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -1.3206   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -2.4577   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.2430    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.1628    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.5069    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.6982    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -2.4075    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    2.8904   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    1.3524   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    1.3412    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.8816    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.1590   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.8252    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    3.6197    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -1.6714   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -2.6425   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -0.4741    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  6  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527418

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
9
22
25
30
39
45
11
20
35
17
38
12
40
48
14
23
42
3
5
28
19
49
2
44
4
36
37
41
43
21
8
16
47
10
7
18
27
26
6
29
34
31
15
24
32
33
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.14
13 -0.28
14 0.42
15 -0.3
16 -0.3
36 0.15
37 0.15
38 0.15
39 0.15
4 0.12
40 0.4
9 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 7 8 hydrophobe
4 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00080C3A00000001

>  <PUBCHEM_MMFF94_ENERGY>
42.4235

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260545658186101610
10353120 184 18187368718166427678
104564 63 18265055730271275081
108231 29 18411135827204244696
10922523 26 18342460292283872806
11086676 242 18408609179358157481
11132069 177 18411415081508438993
12382932 28 18340200774208111305
12553582 1 18341051920772390333
12654903 92 18272654579637446479
13140716 1 18192430994423513427
13221675 6 18407760330891298339
14251711 518 18263913354806730907
14251745 187 18050849124161949424
14614273 12 17969490511871217949
15375462 189 18335702770933560120
15775835 57 18337962284814366469
16945 1 18272369819031723461
19868273 325 18412254047603579623
20510252 161 18340204081628419464
20645476 183 17459490869590667038
20871998 184 18341891836055511157
21501502 16 18196648725164516356
21634736 98 18335994107682670820
22721475 48 18335704982936708365
22802520 49 18337964500764394154
232386 152 18408320003847957068
2334 1 18119531178557235672
23402539 116 18339345444556591670
23419403 2 16622870449255078113
23557571 272 18273492373512535370
23559900 14 18269267973024983258
2748010 2 18050002190680201165
2897 32 18188489047426665413
296302 2 15841833373560256170
353137 74 18260545572154795768
427121 178 16123348839402677961
53812654 25 18411417323523578408
63268167 104 18337393854414162209
69090 78 18202556259575291919
6992083 37 18130515209814769395
7364860 26 18126848437014546153
7832392 63 18200034074448320407
81228 2 18337681806391589456

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.22
2.54
1.15
0.77
1.09
-0.08
-1.35
0.46
-0.53
-0.1
0.1
-0.34
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.01

>  <PUBCHEM_SHAPE_VOLUME>
190

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 728-carvotanacetone (6432475)
 OpenBabel04122607053D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.1018    1.8677    0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.0934    0.1520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3930    0.0563   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.0493   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -1.4426   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.8858   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -1.5413   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -1.0694    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    1.4178    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.4955    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -0.6345    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -0.0581    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.0046   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    2.0083    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.1111   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -1.6256   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.2534    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -2.5482   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -2.0397   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.8968    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -1.1409    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    2.2339   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    1.4666    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.6120    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.6837    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -0.1767    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.1437   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432475

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.12
11 0.14
18 0.15
4 0.06
5 0.14
6 0.49
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 8 9 hydrophobe
6 2 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
006226DB00000001

>  <PUBCHEM_MMFF94_ENERGY>
14.3766

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342173319849041926
12032990 46 18339929208206437494
12251169 10 18337957796684234145
12696612 119 18408610257521529797
12932764 1 17632575010930346785
14325111 11 18410856589847186837
15775835 57 18129106791190651857
16945 1 18338234860318139991
17990270 104 18338801117465191295
193761 8 17906169912400994846
19973954 147 18410859845659198553
20201158 50 18336825290927987371
21040471 1 18267022941251555516
21501502 16 18408046225352400837
21501925 9 18337380617077055658
23402655 69 18125142859100826541
23463225 33 18335419049915618358
23552423 10 18333734623887474127
2748010 2 18409727387047170805
5084963 1 18273214209523015275
528886 8 18339636737780691499
53812653 166 18341045212244405424

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.04
1.78
0.67
0.8
0.24
0.01
-0.08
-0.71
-0.06
0.02
0.05
-0.02
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.568

>  <PUBCHEM_SHAPE_VOLUME>
132.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 727-Carvone (7439)
 OpenBabel04122607053D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.0915    1.8865   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.0833   -0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1199    1.0446    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4467    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    0.0558   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    0.8976    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.5316    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -0.4780   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    0.2507   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.6040   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.0085    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.0129   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    1.0775    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    2.0096   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -2.2289   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.6842    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.5355   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.1608   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -0.6011   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    0.3443   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -1.6505   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.1368    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.1150   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.1108    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.1311    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7439

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.3
17 0.15
2 0.14
24 0.15
25 0.15
3 0.06
4 0.14
5 -0.28
6 0.49
7 -0.29
8 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00001D0F00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.5207

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341611482360741550
10857977 72 17023192660135525803
11206711 2 18264773160009423588
12032990 46 18338527317990846358
12138202 97 17168135724791050463
124424 183 17749942272078490834
12897270 3 18335135371594311245
12932764 1 17821728342731920331
13380535 21 18120108418188571676
14325111 11 18410574036944357237
14911166 2 18410575067847388862
14993402 34 18202276983437227126
15219456 202 18114183064132558577
15775835 57 18271527593267375813
16945 1 18410857633487290522
17844478 74 17968108524876948249
18175812 5 17821729450843882815
18186145 218 18341900709510692036
20201158 50 18334574599115663739
20715346 28 17967814998111280589
21040471 1 18195244648994889168
21501502 16 18194687192231072218
23235685 24 18411980256492276938
23402539 116 18129656388439104654
23402655 69 18194102046519779053
2748010 2 18194406812539450910
29004967 10 18261961755958328963
3248919 1 17775287174855955111
5084963 1 18131061628312175595
528886 8 18412541002884895418
63268167 104 18342736351269633449

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.49
0.91
0.72
0.15
-0.02
0.08
0.52
-0.92
-0.06
0.85
0.01
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.366

>  <PUBCHEM_SHAPE_VOLUME>
130.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 726-carveol (7438)
 OpenBabel04122607053D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.1419   -1.8923    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.1374   -0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0981   -1.0730    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.8981   -0.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    1.4104    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.4829   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.5113    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.0597    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.6665   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -0.0580   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.2274    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.2527   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.2413    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.9931   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.0933   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.2860   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.4865    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.4901    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    0.3436   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.7127   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    0.0787    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -0.8617   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.8974   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.2065   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.7066    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.3685    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.2328    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7438

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
4
5
11
2
1
12
6
9
8
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001D0E00000003

>  <PUBCHEM_MMFF94_ENERGY>
13.1738

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272080638846650120
12716758 59 18342459184123963090
12932764 1 17748824120440375788
13538477 17 18186801378946112994
14128692 85 18263654024649574764
14911166 2 18412543193640054373
14993402 34 18260271819424048469
15219456 202 17775001328008615072
15310529 11 16805322167259012949
15775835 57 17821733827415589956
16945 1 18410854330646909889
20201158 50 17989208118522297694
20279233 1 17704068495552979758
20645464 45 17846483838546688554
20645476 183 17895204310864368430
20711983 138 17846506889499002962
20715346 28 17846497088394325850
20871998 184 18202003273909165127
21040471 1 18267867168491943920
22802520 49 17987253156910129886
23235685 24 18340484474209853349
23402539 116 18200858587841698037
23402655 69 18053081949606920845
23552423 10 18043531831007290493
23559900 14 18342459227949173628
2748010 2 18196646513377580805
369184 2 16153428328768021740
5084963 1 17988085495707325608

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.03
1.49
0.93
0.82
0.18
-0.04
0.02
0.48
-0.95
-0.16
0.79
0.02
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.669

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 725-carvacrol (10364)
 OpenBabel04122607053D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.9010    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.3022    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.3232    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.3674    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.3674   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.3639   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.8543   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.5616   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.4045    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.3369    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.4325    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.2809    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.1111    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.1111   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.2808   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.4326   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    1.8317    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -2.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -2.5190   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    0.0833    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.0842   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -1.4336    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    1.8813   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10364

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.14
19 0.15
2 0.14
20 0.15
21 0.15
25 0.45
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_CONFORMER_ID>
0000287C00000001

>  <PUBCHEM_MMFF94_ENERGY>
27.0553

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339918311436135547
11206711 2 18410853248605321557
12032990 46 18339651156297556131
12716758 59 18342460305221268582
12897270 3 18411984667186300215
12932764 1 17917992767523798414
13380535 21 18126018061286078929
13538477 17 17968376865822770122
14325111 11 18338798918547177408
14993402 34 18041286538184915174
15310529 11 16588018047783305631
16945 1 18410856589804949831
17846911 113 18341038688115203849
193761 8 17906171746388992423
20645464 45 17917702526692793098
20645476 183 17604438516881428998
20871998 184 18129382764251388311
21028194 46 18342175523093320810
21040471 1 18338516326878969798
21501502 16 18194967340110270235
23235685 24 18409166619037317031
23402539 116 18270100396803731591
23402655 69 18196072375978827021
23552423 10 18116999883773559226
23559900 14 18057891252231898462
2748010 2 18194404385903995415
3248919 1 17894631443957859738
369184 2 18131343120416144394
5084963 1 18272942604449612018
53812653 8 18334022699981005460

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.78
1.54
0.9
0.59
0.16
0
0.39
0
-0.83
0
0.88
0.08
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.753

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 724-Carotol (442347)
 OpenBabel04122607053D

 42 43  0  0  1  0  0  0  0  0999 V2000
    0.5630   -0.2202   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.0780   -0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3979    1.2821   -0.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7159    0.1030    0.3591 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7417    2.2742    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    1.5578    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.3462    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    1.2174    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.8352   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    1.8493   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.5530   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.4586    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.6954    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -0.4792    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -2.2902    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -1.2448    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.0068    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.5173    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    3.2258   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    1.6953   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.9593    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.3935    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -2.2391   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    2.2491    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.8338    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.7349   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    2.7855   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    2.0788   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    1.1588   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.5981   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.4696   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -0.3778   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.9484    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -0.4835    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -1.1998    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    0.5042    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -2.4215    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -2.9021    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -2.7307   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -2.2178    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746   -1.3719   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -0.5862    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  1  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  6  0  0  0
  4  2  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442347

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
2
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
12 -0.29
13 -0.28
16 0.14
2 0.28
32 0.4
33 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
5 2 3 4 5 6 rings
7 2 3 7 8 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006BFEB00000006

>  <PUBCHEM_MMFF94_ENERGY>
61.2759

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 10087640424796047765
10967382 1 18339361988728145050
11086676 242 18338817644499138841
11132069 177 18341050722661156890
11769659 78 18261109617383088322
12011746 2 18343585118327240854
12138202 97 17534894187360023253
12251169 10 18273215317513827298
12382932 28 18128821841416528976
13024252 1 16371013936089510953
13132413 78 18413392016284316273
13140716 1 18122618616141279258
13571099 22 18262517117131825451
14817 1 11300606049042903285
15309172 13 16845283913386716502
15375462 189 18334301928900960202
15375462 478 17988923387912910179
15536298 74 18200595916199991784
161256 15 18334852848566653860
16945 1 18196934585366061937
19010151 120 18411421713027498169
200 152 18131055044296135591
20559304 39 18342462585669431434
20645477 70 18263638623366570379
20653085 51 9006764415219781872
20871998 184 18129938966863519318
20871998 22 18341900649560673350
21267235 1 18340779211924566586
21296965 67 18335134280503877843
21501502 16 18411427214770236976
21501925 9 18342455962808768547
22445834 79 18412827984020320018
22721475 48 18408609158083722546
2334 1 17833833046620371466
23388829 49 18343017808902963991
23402539 116 17917703613557097223
23419403 2 17914864687187187425
23463225 33 18412548708035008394
2748010 2 18123468267967157654
3286 77 17703503380698528329
53812654 25 18060137690870973279
63268167 104 18337674238537706057
7364860 26 18199187467701429432
83771 10 18408602552619089730

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.67
2.32
1.05
0.28
0.28
0.25
-2.95
-1.11
-0.32
0.07
0.2
0.28
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.604

>  <PUBCHEM_SHAPE_VOLUME>
188.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 723-Carota-4(5), 11(12)-diene (73809332)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.4359   -1.5754   -0.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4328   -0.4333   -0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2074    0.1831    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0404   -1.6810    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -1.0108    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    0.5655   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.3728   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -2.9015   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    1.6061   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.8432    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   -0.1227    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.1488    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.2957    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    0.1758   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.2793    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.9155   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.9033    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -2.7138    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.1398    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.7100    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.7039    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.0210   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.1172   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.2195    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -1.4344   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -3.1476   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -2.8410   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -3.7386   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    2.1761   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    2.3277   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.2967    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    2.7036    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    2.4376    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    2.8831   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    0.6721   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.8750   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    2.8896    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    1.9247    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    2.9185    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  1  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73809332

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
20
12
24
9
5
14
15
10
16
27
21
19
23
25
26
6
7
18
17
11
4
13
8
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 -0.29
12 -0.28
13 0.14
14 -0.3
15 0.14
3 0.14
31 0.15
35 0.15
36 0.15
7 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 5 rings
7 1 2 6 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
04663DB400000002

>  <PUBCHEM_MMFF94_ENERGY>
43.7333

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 18341057336895137297
12423570 1 16892090148845262087
12491281 212 18410022056274028544
12808571 1 18411417280615973648
13024252 1 17534046743004441822
13839132 238 18271536311919000949
14386348 128 18333731291035505188
14614273 12 17751894029951037124
14617773 55 18120062173949018298
14648413 74 18052829044034620707
14787075 74 17394732125922305963
14817 1 18127960013194536879
15490181 7 18189034482830559820
15775835 57 18261679185733523600
16945 1 18269271442403867206
18981168 100 18058427950369176208
19837323 101 18272363221882783502
19868273 325 17691679404267753654
20379382 53 17907017279262275541
20510252 161 18199752608008920529
20511035 2 17245794119143566260
20653085 51 18343031016196255864
21041028 32 17403742142570039344
21501502 16 18337951182018308495
21524375 3 18335983090553336554
22802520 49 18264782128264978266
23236772 104 18116989094926137331
23388829 49 18262237845563002079
23402539 116 17985823972177697727
23419403 2 16821435411638486898
23557571 272 17835523000608613716
23559900 14 18343305843618594708
25 1 18197226849326915852
2748010 2 18261669294397188029
430814 3 18271801259735059905
5845 1 17617089656515415470
7364860 26 18052263886335958575
81228 2 18045778154937957944

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.21
2.77
1.29
1.23
0.43
0.01
-2.8
-0.48
-0.64
-0.08
0.04
0.17
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.786

>  <PUBCHEM_SHAPE_VOLUME>
178.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 722-Capsaicin (1548943)
 OpenBabel04122607053D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -3.0720   -1.1978   -1.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.8332   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    3.4844    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -0.9878    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.7807   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -3.4137    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.9637    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.1597   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.8137   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -2.3597   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.6829   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -1.4139    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.4304    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2414    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.0917    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.6898   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.6682   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.5683    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    2.4221   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    2.3217    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.7488    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    2.4571   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -3.2152   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.7056   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -3.0305    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.4962    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.5400    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -4.0354    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -3.5994    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -3.6413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -1.2656   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.7349   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.0453    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.6149    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.7198   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4861    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.6796   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -2.1690    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.6446    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2064    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    1.1305   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.8952   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.3881   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    1.2398    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.5685    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    3.6089    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.8663   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.9009   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.3694   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1548943

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
106
68
76
13
99
31
145
122
165
59
195
111
16
8
180
77
67
10
163
41
185
27
95
72
4
161
160
18
187
189
62
149
146
179
172
53
150
115
102
158
118
80
159
63
69
191
206
70
205
176
46
110
167
37
74
100
39
193
129
134
147
120
131
123
197
190
154
48
96
202
33
89
148
155
75
119
113
11
58
56
200
61
170
52
17
92
142
109
64
209
40
133
90
104
30
12
85
101
152
7
87
51
201
184
78
186
23
108
32
174
38
125
82
198
73
203
65
204
135
151
91
15
49
54
1
199
66
45
114
208
196
71
127
143
171
34
105
156
169
173
43
2
107
136
14
50
97
192
84
35
175
112
124
6
24
166
139
83
140
25
181
144
5
188
26
162
137
116
21
177
164
153
47
121
20
44
138
9
168
194
19
128
29
94
117
81
28
103
98
57
132
86
55
183
93
126
182
22
141
157
130
207
178
88
60
79
36
42

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.29
11 0.57
12 -0.29
13 0.44
14 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
32 0.15
33 0.15
36 0.37
4 -0.73
43 0.15
44 0.15
45 0.15
46 0.45
7 0.14
8 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 9 15 16 hydrophobe
5 5 6 7 8 10 hydrophobe
6 14 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_CONFORMER_ID>
0017A28F00000003

>  <PUBCHEM_MMFF94_ENERGY>
38.9222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

>  <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18198083516016544652
10670039 82 18337403656273876334
1100329 8 18342184400943715843
11513181 2 17772761704411663310
12156800 1 16592755787616024334
128993 33 17121706414755378323
13122387 1 17186726013721449914
13615921 28 18058171819920295031
13773456 30 17396684403649704604
14081887 123 18272363123483833274
14117953 113 18192154789403271692
14840074 17 18043840643624985068
19930381 70 16608292685701878960
20600515 1 18337965574732903118
20765182 5 18410300220369141246
20771845 171 17174906749851266863
20905425 154 17622461848738017143
238 59 16605455958776477503
469060 322 18113626663835627506
5282940 2 17827662540215273564
70634741 139 15812876962066343468

>  <PUBCHEM_SHAPE_MULTIPOLES>
430.16
7.14
5.31
1.75
11.15
0.75
0.73
3.38
-0.19
-1.78
0.26
-1.03
-1.84
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
857.085

>  <PUBCHEM_SHAPE_VOLUME>
255.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 721-Capric acid (2969)
 OpenBabel04122607053D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.7761    0.7175   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.3327    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.4378    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.3082    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4366   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    0.5697    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.3656    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.2360    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.5555   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.6600   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.2331   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.1148   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.0179    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    1.1675   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.0120    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.9170   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -1.0335   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -1.1451    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.2165    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    1.2301   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.0670   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.9628    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.8567    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -0.9264   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -1.2693    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -1.1378   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    1.3305    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    1.2642   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.9362   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629   -0.4445   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.8005    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    0.2221   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2969

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
20
152
87
63
177
3
83
164
6
8
74
137
115
31
11
174
4
131
163
150
86
69
149
24
7
109
52
96
29
160
103
148
43
170
112
36
32
126
34
101
154
122
13
85
151
173
25
104
64
110
82
140
23
162
156
44
67
98
159
106
30
80
38
12
107
79
37
172
10
169
28
145
141
46
166
97
123
5
2
176
61
133
51
146
71
18
84
116
89
17
168
114
147
111
60
142
105
27
56
119
155
48
108
161
93
130
91
139
19
47
41
22
157
134
9
76
39
143
95
57
21
40
165
99
125
88
58
128
171
153
90
14
75
54
33
118
35
135
72
15
167
49
77
117
121
129
100
59
102
26
68
42
53
138
70
16
45
81
120
62
132
55
124
92
65
175
78
66
73
113
127
144
50
94
136

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.06
12 0.66
2 -0.57
32 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 12 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00000B9900000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.0637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18341895220853587664
12091667 2 17458345234567503465
12815109 37 18410575080637169452
13533116 47 16878213183454479416
14123238 8 17675924291958169806
1420 363 17989210352010851454
14251718 22 18407760343818300842
14251732 16 18340767156357113400
17834072 33 18409731798252812380
17834076 25 10231754487727602580
187816 3 16008750203639724073
20645477 70 18200597978359813678
20767249 213 13045949006020834198
23402539 116 18334853922540339829
23521765 1 18341894086544410500
42788 4 18410575085079881764
4463277 17 18411981364731242656
57483677 66 18410571777855187858
8209 1 18410855456165588388

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
16.85
0.9
0.6
6.77
0.1
0
0.4
0.3
-0.57
0
0.09
-0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.456

>  <PUBCHEM_SHAPE_VOLUME>
151.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 720-Camphor(2537)
 OpenBabel04122607053D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.5236    0.3669    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    0.2884    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.5208   -0.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6028   -1.2103    0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0159   -0.5640   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.7483   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.1836    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.0317    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.5153   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    1.1276    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.9190   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -1.7778    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.2453   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.8477   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -2.6478   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -2.0000   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -0.9376    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.1053    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    0.0122   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.1571    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.5824   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.7384    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    1.1504    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.1710    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.2768   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.9524   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    2.6250   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2537

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000009E900000002

>  <PUBCHEM_MMFF94_ENERGY>
45.5559

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17059765714998756366
12423570 1 14860341893585486455
13024252 1 15800102487933614696
137420 1 12616704927318302423
15557651 10 18343009008662726072
16945 1 18270977781365510386
369184 2 15648437035393806496
5084963 1 18337934723750752232
68250623 7 16696424186418110912

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.05
1.72
1.52
0.05
0.02
-0.01
0.43
-0.35
0.01
0.3
-0.11
0.07
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.959

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 719-campherenone (5315646)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -2.5015   -2.3362    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.6298    0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9309    0.0354    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3847    0.4526   -1.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1205    0.8880    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.1956   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.0612   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -1.2805    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.1663    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    2.0947    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -0.1168    2.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.2311   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -0.5440   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.1769    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -1.0025    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    1.1570    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    0.8182   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    1.8112    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    0.3394    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    0.8516   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    2.2746   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.6603   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -1.2857   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.0176    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.2500    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    2.5856   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.7120    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.1616    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    0.8477    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -0.5380    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.7927    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.3032   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.0043   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -1.5225   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.2330    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -1.9511   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.4615   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    1.8281    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    1.6590    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252    1.0278    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  1  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  2  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5315646

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
11
15
18
7
23
20
17
12
3
5
21
6
19
14
16
9
2
10
13
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
3 0.06
34 0.15
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 14 15 16 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00511C3E00000001

>  <PUBCHEM_MMFF94_ENERGY>
53.9126

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18113904845031098294
11132069 177 16988839480388230788
11315181 36 17346310484771234346
12423570 1 13631444733190472191
12507557 5 17917985105898202664
13024252 1 17022625264996448173
13214271 11 18201720673613924060
13296908 3 18408322207387641364
13693222 15 18411421743514236026
14142880 1 17130998551031235889
14289901 80 18260268594504865508
15309172 13 14979956982256182356
15534591 1 14057817419290629151
16945 1 18187357727946380557
18186145 218 17676480658064498964
19050596 39 18343582937143120272
200 152 18409161117321393518
20279233 1 18341615884754857342
20645477 56 18260546671603471133
2306618 200 17703786985842075384
23402539 116 18341605980734619069
23419403 2 17487601156287487963
23559900 14 18410848842511986592
27216 239 11024107663611903830
4175511 318 18260547784015539389
4921388 177 16370735824388574762
5104073 3 18343298185117036530
9709674 26 18129664093447072566

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.6
1.67
1.45
12.51
0.11
-0.37
0.95
-0.67
-0.74
-0.11
-1.17
0.02
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
671.527

>  <PUBCHEM_SHAPE_VOLUME>
192.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 718-Camphene hydrate (101680)
 OpenBabel04122607053D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.8204   -1.3244   -1.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    0.7879   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.0965    0.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7961   -1.1275    0.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6234   -0.7911   -0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9949   -0.0609    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.7993   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -0.7306   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    1.3759    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.4639   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -1.4890    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    2.0913    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -2.1615    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.0739    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.1016    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.1308   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.2860   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.0775   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.1374   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    1.0199    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    2.4692    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    1.1361    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    1.0597   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.3196   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    2.5423   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -2.5783    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -1.2482    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.2400    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.0703   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  1  1  6  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101680

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00018D3000000001

>  <PUBCHEM_MMFF94_ENERGY>
56.3167

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15445453642141460650
13024252 1 16083377361079060294
137420 1 14380585787547557433
15557651 10 17535783726605409636
16945 1 18193019065445320512
21040471 1 18196649601279640776
21922407 69 16950554493555803080
29004967 10 17976550720936084682
5084963 1 18121766236751931437
528886 8 17764601206023776170
54276843 12 17902811977866638631
68250623 7 18119560749517903498

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.22
1.77
1.36
0.3
0.07
0.08
-0.08
-0.08
-0.62
0.18
-0.14
-0.07
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.189

>  <PUBCHEM_SHAPE_VOLUME>
130.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 717-Camphene (6616)
 OpenBabel04122607053D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.4716   -1.1360    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8814   -0.4897   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.0363    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0208   -0.0998    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.0449   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.4636   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.9746   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.9861   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -0.7517    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.0337   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -2.1443    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    2.0084    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.3363    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    0.0741    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -1.4544   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -1.5894   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    0.6399   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.8893   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.6548   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -2.0805   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.6076   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.3555    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.2880    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.8273    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.9165   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    3.0386   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6616

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
2 0.14
25 0.15
26 0.15
3 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000019D800000002

>  <PUBCHEM_MMFF94_ENERGY>
36.0362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11670093989340529376
13024252 1 17171845532693912750
137420 1 10174163133779629602
16945 1 18195837173860950186
21040471 1 17904192637969435657
21922407 69 16588030077976301576
241688 4 18128249184742202763
24536 1 18040986311275533650
29004967 10 18192732230338926978
5084963 1 17760358890747974341
528886 8 18124330542644072170
68250623 7 17901702325794696626

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.26
1.67
1.26
0.06
0.64
-0.05
-0.23
0.14
0.43
0.22
0.08
-0.29
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.941

>  <PUBCHEM_SHAPE_VOLUME>
116.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 716-Campesterol glucoside (70699334)
 OpenBabel04122607053D

 98102  0  0  1  0  0  0  0  0999 V2000
    5.3797    0.8654    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659   -1.2333   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    0.1733   -1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6622    0.2605    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244   -2.1677   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -3.4842    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.0098    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5467    0.7302   -0.7550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1211    1.2891   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3663    0.6838    0.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7073    0.3822    0.1105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6442    0.2947    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    1.2607    0.6289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4769    1.1848   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.7669    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    0.8372   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    0.9693   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.7138    0.9829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5152    2.5149    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.2936   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    0.3349    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    1.1478   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    2.7012    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.4928   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    0.6005    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2524    0.4791    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.5262    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8692   -0.1184    2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235   -0.9594   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -1.2148   -0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1067    0.1898   -0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9986   -1.2493   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6389   -2.4798   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    0.6051   -0.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2667   -0.0156    0.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3136   -1.4542   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8867   -2.2904    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -1.8122    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0343   -1.5262    0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2086   -3.3025    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.3631   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.3796   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.3935    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.7107    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.7910    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    0.4779    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.6721   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    2.2621   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    1.7921    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.1561    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    1.7337   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223    0.0576   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    1.6185   -2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -0.0641   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    1.7713    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    3.0449    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    3.0382    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.6540    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -0.7143    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.4306    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.1585   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    2.7256    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    3.3640    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    3.1541    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    1.3805   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    2.5274   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.1328    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.5773    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3796    1.1810   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0643    0.7148    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.4997   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8462   -0.1214    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    0.3093    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.1600    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237   -1.1996   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2987   -1.6725    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9310   -0.3845   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    0.4788   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0698   -0.2655    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4580   -3.3680   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -2.3849   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5332   -2.6542   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    1.6955   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551    0.4510    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4050   -2.4715   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3971   -0.7499   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1687   -1.2834   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7627   -3.3024    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0499   -2.0757    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7926   -2.2876    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -1.3656    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498   -1.9281    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    0.6346   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -3.8527    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -3.7219   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483   -0.1391    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6634   -1.9252   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -4.4395    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  2 38  1  0  0  0  0
  3 34  1  0  0  0  0
  3 93  1  0  0  0  0
  4 35  1  0  0  0  0
  4 96  1  0  0  0  0
  5 39  1  0  0  0  0
  5 97  1  0  0  0  0
  6 40  1  0  0  0  0
  6 98  1  0  0  0  0
  7  8  1  6  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  6  0  0  0
  8 14  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  1  0  0  0
  9 17  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  1  0  0  0
 10 15  1  0  0  0  0
 10 43  1  0  0  0  0
 11  7  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 44  1  0  0  0  0
 12 15  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 22  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 18 55  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  6  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 77  1  6  0  0  0
 31 34  1  1  0  0  0
 31 78  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  1  0  0  0
 34 83  1  0  0  0  0
 35 39  1  1  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  1  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70699334

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
27
11
50
16
33
17
57
35
46
56
26
44
49
24
39
9
60
32
41
58
22
29
55
7
12
43
31
34
42
47
28
38
18
20
59
8
37
40
5
30
45
13
19
14
4
53
48
23
6
25
36
15
10
54
52
1
21
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
13 0.14
17 0.14
2 -0.56
20 -0.28
22 -0.29
24 0.14
27 0.28
3 -0.68
31 0.56
34 0.28
35 0.28
38 0.28
39 0.28
4 -0.68
40 0.28
5 -0.68
6 -0.68
61 0.15
93 0.4
96 0.4
97 0.4
98 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 3 donor
1 33 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
3 32 36 37 hydrophobe
5 18 26 29 30 32 hydrophobe
5 7 8 11 14 16 rings
6 13 20 21 24 25 27 rings
6 2 31 34 35 38 39 rings
6 7 8 9 10 12 15 rings
6 9 10 13 17 20 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0436C94600000002

>  <PUBCHEM_MMFF94_ENERGY>
127.7119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
96.596

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15267344019793511028
10190206 1 15213286510336450125
10533779 47 14476973255174429646
11386260 185 16950567730724573373
11408170 108 18334017173329240963
11411753 29 18342167874100432745
11456790 92 15482673515929590803
11534866 41 17489594454530516038
11578821 258 8862644812003013694
11607047 74 17971197168746091413
12539745 222 18060703876006206441
12741549 16 17418096525482057601
13560911 43 17203327810177105416
13740195 50 11311769597760151189
13782708 43 18261394420838088688
13811026 1 17530966873400999347
13947947 74 14634865349795840869
14117953 113 15864072082879662343
14118638 360 16226036757121229545
14415361 349 17967530212174442307
14747282 305 18339355263216276031
14931854 50 15647050456668255265
150020 25 16515407399839893345
15183329 4 15792022143317688928
15198563 99 16371001858773448869
15247644 1 18411138047513023590
15347590 135 15769783442435320871
15352257 5 18260270724803532330
15392192 104 17132119048570443812
16067689 302 18411981326108880743
1818759 1 18334858338331462603
18603816 31 18272365426103691183
19301679 30 17773885199205235476
19302320 297 14620789435779339514
20105231 36 17918000447901120926
2026 5 18334854961691265099
21781055 127 13182751397942186936
21792934 111 13973967606258012683
21792938 703 17822301223430796755
21895431 317 18337387150292798234
23576562 1 14924803349246763839
3178227 256 15698000755598701896
335352 9 16081084909990820345
45377200 153 18114746044689484723
4760202 170 7997967964287569038
504579 68 16226046708723510551
54039377 194 18273214201349941833
9962374 69 18410289254658407429

>  <PUBCHEM_SHAPE_MULTIPOLES>
787.97
35.57
2.63
1.85
20.79
1.94
-0.11
30.09
-4.38
-1.19
0.26
1.34
-0.31
-1.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1637.729

>  <PUBCHEM_SHAPE_VOLUME>
446.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 715-Campesterol (173183)
 OpenBabel04122607053D

 77 80  0  0  1  0  0  0  0  0999 V2000
    7.9588    0.2879    1.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    0.2288   -0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2462   -1.0008   -0.3280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7615   -0.9340   -0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3260    0.3501    0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9546   -0.1989   -0.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0055    1.4571   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    0.4856   -0.0956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265   -2.1840   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.6259   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -1.6986   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -2.1804    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.6035   -1.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3131    0.4524   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -0.8600    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    1.5271    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -2.0281    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.9566   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.8351    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    1.5713    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.0259   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.1936    1.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9379    2.0845   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -0.0152    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -0.5794    1.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2651    0.1093    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957   -0.5517    2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6099   -0.5182    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    1.6245    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -1.0379    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.9074   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.2112    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.1291    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.3660    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    2.3895   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -3.0824   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.4327   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.9415   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    2.4542    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -1.8666   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -2.2662   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -3.0344   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -2.4352    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.5261   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    1.3763   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    0.5366   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.3641   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.3028    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    2.5332    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -2.9472    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.3106   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.9805   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    0.9591   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.8193    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -0.6186   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.9631    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    2.2789    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.6436   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -0.9824   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -0.1187    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    2.6022   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    2.5976   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    2.2347    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.6530    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654    0.9871    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840   -1.6369    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111   -0.5956    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550   -0.0702   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010   -1.0622    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103    0.4719    2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -1.0681    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790   -1.6074    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4070   -0.1439    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8924   -0.2793    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643    2.0536    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    1.8807    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182    2.1217    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 67  1  0  0  0  0
  2  3  1  1  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  6  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  1  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  6  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6  2  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 44  1  6  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
173183

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
7
5
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
50 0.15
67 0.4
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 27 hydrophobe
3 26 28 29 hydrophobe
5 13 21 24 25 26 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 20 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002A47F00000002

>  <PUBCHEM_MMFF94_ENERGY>
89.2731

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.856

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333448772286620736
10299344 5 13045940201422234507
106641 1 18343020013091689987
10693767 8 7853588897990308112
11456790 92 18272080574801923664
11578080 2 17416387982436429690
11646440 116 18413388739699302704
12035758 1 18334575762983151362
12166972 35 13623531259826192582
12236239 1 17418087728354371062
13073987 5 18337387124068533960
13140716 1 18195240251101618780
13540713 4 18120369857195718279
13668630 136 11530484423958848993
13673619 4 15357693102393204981
13782708 43 16443062794190255074
13811026 1 18187364333848525369
14251764 18 17846212284923371589
14341114 176 18409731746686805125
14849402 71 17917426588145738025
15131766 46 16228602097720246759
15183329 4 9799696991578618815
15188451 53 16153425051982300967
15475509 35 17168695316280812794
20028762 73 12107780809474081808
20105231 36 18336267860867982146
21150785 3 12035448337644565346
21267235 1 18337112272532878190
21403212 168 18272367568827536879
21424621 283 15698007318757025639
21521239 73 7925912577677526273
21623969 137 18334579031469224267
21637258 2 15285637711620803655
21781051 124 17895207597237322274
21792934 111 18334009467767379133
22122407 14 17203334467460465923
22149856 69 18337405846353353529
22224240 67 18342458149675486079
22956985 138 14781487308181137114
23559900 14 18272076220422496236
23576562 1 11455304251220917777
249057 3 9583512127210206297
2838139 119 14908178634455065761
29717793 49 11458423522685437002
3009799 131 10087640394736635895
3178227 256 18409166628049387920
4093350 32 16988844965272802494
4325135 7 12035445034392773659
4340502 62 17967531268335008938
465052 167 17167864183983680516
5104073 3 18190454965616749112
5283156 175 13479131285759716627
5385378 56 18130790027634765822
59682541 35 18334012830283459097

>  <PUBCHEM_SHAPE_MULTIPOLES>
590.94
21.17
1.98
1.61
17.91
0.26
0.11
-2.27
13.24
-0.91
-0.19
0.89
-0.11
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1222.698

>  <PUBCHEM_SHAPE_VOLUME>
338.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 714-campest-5-en-3-ol (11025495)
 OpenBabel04122607053D

 74 77  0  0  1  0  0  0  0  0999 V2000
    7.4996    1.5828   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.1082   -0.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1192   -0.4371    0.9962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4069   -0.5652    0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9478    0.0601   -0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2919   -0.8444    0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3507   -0.3835   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -0.0819   -0.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8724   -0.9821    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.4327   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.1293    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1295    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -1.6209   -0.5805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5360   -2.6262   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    0.2693    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.9005   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.3709    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.5261   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    0.5131    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    1.0788   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -1.2758   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    1.5067   -0.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2110   -1.3511   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    0.2026   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950    0.4923    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210    1.9641    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    2.4322   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    2.8612    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.6430    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.6247    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    1.1384   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    0.2316    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.8152   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.6670   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -1.9538    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.3057    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.1809   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -1.4584   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -2.1380    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.4196    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.4861    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.0968    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -2.6991   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -3.0472   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -2.8514   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -3.1942    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.5660   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.8900   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.6439    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -2.2625   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -1.6694   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.7868   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.8850    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -0.4372    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    0.1540   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.8311   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -1.6028    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -1.8725   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    2.5078    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.9624   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -1.6408   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -0.2938   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    0.5076   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    0.8060    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    1.8603    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -0.1425   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571    0.2080    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556    2.0552    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5096    1.7460   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214    3.4218   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    2.5173   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    2.9156    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    3.8837    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    2.5091    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  1  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  1  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  6  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  6  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  2  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  1  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11025495

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
5
8
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
49 0.15
65 0.4
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 23 hydrophobe
3 26 27 28 hydrophobe
5 13 21 24 25 26 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 20 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00A83C5700000001

>  <PUBCHEM_MMFF94_ENERGY>
82.553

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.771

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14201398317544894844
10554248 39 18199174101953245359
10674148 151 18114187432842097806
10693767 8 14548746058220655756
10763959 59 17846497071130424904
10906281 52 17676499366678374398
11456790 92 17530959199002116096
11578080 2 18129671794048770365
11646440 116 15791729715594053676
12011746 2 16702310087321501690
12035758 1 14490475287696122777
12236239 1 17967809478914911594
12596602 18 17530688727435562617
12788726 201 18040703771474481796
12838862 33 15913321408802949984
13140716 1 15431175757926876262
13540713 4 16055169497864760667
13690498 29 16987705965868870375
13914758 101 18342460322649070642
14251764 18 17386006217161245607
14251764 30 8502655891874380677
14765038 42 16950288428821426101
14849402 71 17168435985638482997
14931854 50 16988575610561587846
15183329 4 16630528406409440099
15196674 1 15625960754516932474
15238133 3 18333725836347762376
15840311 113 17822853057797274213
17349148 13 13038919857996304966
17980427 23 17967535700941478639
18222031 100 14405187257277350666
20105231 36 15068620466676381880
20511986 3 17917986187750276934
20775438 99 12676311884408373973
21033648 29 18200865270647027048
21267235 1 15625393462087966950
21279426 13 16487252213924147391
21424621 283 18407760322496464899
21521239 73 14476956787811061861
21623969 137 14345793842346874809
21756936 100 18113336432095723219
21781055 127 17458634398395783884
21792961 116 17274830168344647799
21859007 373 17560505236312641768
22122407 14 18042137586055571521
221357 26 15410623592460290010
2215653 11 15913331307642354906
22393880 68 16773787139040921655
23559900 14 16056880286053780946
23569914 152 15836511509965455149
23576562 1 16844434098215242269
2838139 119 18336546109696149021
3004659 81 16415479384839559866
312425 54 12974155234818435261
3178227 256 15068343419394461636
3633792 109 18059303063262761046
3882209 13 16194826947298677463
392239 28 15719396157206857359
4058900 60 18343027649132611883
4093350 32 18187080646932444458
4098825 35 18412826850544501902
4340502 62 14996282517783219032
465052 167 11169916086851966654
474113 269 17131275628731627422
5104073 3 14635410659827713573
5385378 56 17022899021542622650
59755656 215 16988847167741490984
999808 66 12612750220459161881

>  <PUBCHEM_SHAPE_MULTIPOLES>
570.36
18.22
2.24
2.01
9.38
0.64
-0.38
16.13
3.09
3.43
0.33
-0.76
-0.09
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1181.228

>  <PUBCHEM_SHAPE_VOLUME>
325.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 713-cajanin (5281706)
 OpenBabel04122607053D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.9764    2.0475    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.7495    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -2.6324   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.8345   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    0.3778   -2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246   -0.3759    0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -0.3123    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.4632    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.0321    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.6683    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.2451    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -1.3052   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    1.7026    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    1.3915    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    0.4020    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.9433   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.2106   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.0698    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    0.0024   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.1385    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.1723    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944   -0.3115    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    2.4389    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    2.5992    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -1.7544   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.0922    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -0.0241   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.2734    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -2.7669   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.4846   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -0.9616    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   -0.8713   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    0.1458    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869   -0.4768    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281706

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.03
12 0.08
13 -0.07
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
34 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 -0.01
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 10 13 rings
6 11 17 18 19 20 21 rings
6 7 9 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
45

>  <PUBCHEM_CONFORMER_ID>
005097AA00000001

>  <PUBCHEM_MMFF94_ENERGY>
78.3263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17631718453651118650
10062212 137 18187927321686882843
11370993 70 15913328004775653190
11646440 116 18059866082030169761
11963148 33 18335696178814005915
12011746 2 18412822478505041245
12107183 9 16738870811228592032
12236239 1 17822010908888669888
12403814 3 17530963566803780429
13140716 1 18267864067963380497
13533116 47 17676760981879166290
13862211 1 18411415138070974995
14115302 16 18186806906521576268
14386348 63 17847065480097548724
15042514 8 18338516473599461163
15099037 51 18411983576818384477
15196674 1 18339359789921128321
15375358 24 17846781810186860486
15788980 27 18040155119313740032
17804303 29 18341330080350989401
1813 80 17095805391892937886
19141452 34 17561079245970133231
200 152 16732979812984795932
20279233 1 17703796924496495174
20645477 70 16128383627647087132
21033648 29 16773502292150646705
21267235 1 18410015451004710995
21279426 13 18055638317385953357
21781051 124 18115891705455993035
22224240 67 16415469463976581758
23175994 123 17203610402029688609
23402539 116 18272644666705091527
23536379 177 16298100969703435665
23557571 272 18131356267569883448
23559900 14 18272096011167800292
23569943 247 17486510212840893599
26918003 58 16630526249840128138
3004659 81 18259707804766948604
335352 9 18411417332788707581
34797466 226 18130516305738565436
3545911 37 18412825767854111882
4340502 62 15051732005810705797
465052 167 17967540085939446643
5104073 3 18268153231021183337
5385378 56 18269283365971929867
542803 24 17748827418927578276
59755656 215 18340209596546061366
67856867 119 18189057671818485828
7495541 125 17749398117376820953
77492 1 17821449058578764632

>  <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.75
1.61
1.08
1.18
0.31
-0.25
0.97
0.78
1.49
0.02
-1.56
-0.07
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
930.127

>  <PUBCHEM_SHAPE_VOLUME>
221.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 712-Caffeoylated  (87984599)
 OpenBabel04122607053D

 95100  0  0  1  0  0  0  0  0999 V2000
   -0.5571   -0.5813    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.2817    3.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.4991    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    1.1162    1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.9912    0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -2.5791    3.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    1.4991    3.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    0.3334    4.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    3.7568    4.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    7.2524    1.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -0.0387    4.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    6.1240    1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    3.3828   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   10.1700   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   10.5914    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    8.3715    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    3.5017    1.7740 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4627    7.5993    2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    8.1221    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.1843    2.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.2493    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.4810    1.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3571   -1.8796    1.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6867   -2.2190    3.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871    0.3205    2.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6990    0.5472    2.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1116    0.6414    3.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3683   -1.0811    3.9604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9597    1.3502    4.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3887    2.5073    3.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549    2.6384    2.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8629   -1.2428    4.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    2.8801    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    9.4872    0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1479    9.3206    0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0574    8.1203    0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129    8.4957    1.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7079    7.4224    1.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3767    2.3047    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    8.2097    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    3.4808    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    4.7096    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.4006    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    6.0199    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    4.6127    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    1.2155    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    7.1525    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    5.7692    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    7.0186    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    1.2758    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079   -0.0439    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    0.1189    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -1.2054    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.1219    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.2664    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -2.6195    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -3.1168    3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -0.2442    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    1.3718    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -0.3047    4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -1.1163    4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    1.7569    5.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    2.4463    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    3.4925    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -2.0692    4.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.4318    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.5863    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    1.9351    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   10.1163    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    8.8014   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -2.9459    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    7.5008   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    9.0712    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -1.7828    3.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    8.0631    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.5448    4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.6863    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.8069    4.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    9.1354    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    7.5418    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.4923    5.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    3.5333    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    2.7727   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   10.0780   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   11.1762    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    9.1057   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    8.1445    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    5.7033    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    6.7190    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    2.2231    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.1903    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -2.1550    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    8.9179    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4590    1.0875    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5081   -3.0279    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 39  1  0  0  0  0
  5 71  1  0  0  0  0
  6 74  1  0  0  0  0
  7 76  1  0  0  0  0
  8 77  1  0  0  0  0
  9 78  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 32  1  0  0  0  0
 11 81  1  0  0  0  0
 12 44  1  0  0  0  0
 13 33  1  0  0  0  0
 13 83  1  0  0  0  0
 14 84  1  0  0  0  0
 15 85  1  0  0  0  0
 16 86  1  0  0  0  0
 17 43  1  0  0  0  0
 17 45  2  0  0  0  0
 18 40  1  0  0  0  0
 18 89  1  0  0  0  0
 19 49  1  0  0  0  0
 19 93  1  0  0  0  0
 20 52  1  0  0  0  0
 20 94  1  0  0  0  0
 21 54  1  0  0  0  0
 21 95  1  0  0  0  0
 22 23  1  1  0  0  0
 22 55  1  0  0  0  0
 22  1  1  0  0  0  0
 23 24  1  1  0  0  0
 23 56  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 28  1  1  0  0  0
 24 57  1  0  0  0  0
 25  1  1  0  0  0  0
 25 27  1  1  0  0  0
 25 58  1  0  0  0  0
 26 22  1  6  0  0  0
 26 59  1  0  0  0  0
 26  4  1  0  0  0  0
 27  7  1  0  0  0  0
 27 29  1  1  0  0  0
 27 60  1  0  0  0  0
 28 32  1  0  0  0  0
 28 61  1  1  0  0  0
 29 30  1  6  0  0  0
 29 62  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 30 31  1  6  0  0  0
 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  1  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 14  1  0  0  0  0
 34 35  1  1  0  0  0
 34 69  1  0  0  0  0
 35 37  1  1  0  0  0
 35 70  1  0  0  0  0
 35 15  1  0  0  0  0
 36 34  1  6  0  0  0
 36 72  1  0  0  0  0
 36 16  1  0  0  0  0
 37 40  1  0  0  0  0
 37 73  1  1  0  0  0
 38 12  1  0  0  0  0
 38 36  1  6  0  0  0
 38 75  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  2  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 42  2  0  0  0  0
 41 82  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  1  0  0  0  0
 47 49  1  0  0  0  0
 47 87  1  0  0  0  0
 48 49  2  0  0  0  0
 48 88  1  0  0  0  0
 50 52  1  0  0  0  0
 50 90  1  0  0  0  0
 51 53  2  0  0  0  0
 51 91  1  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
 53 92  1  0  0  0  0
M  CHG  1  17   1
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
87984599

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

>  <PUBCHEM_CACTVS_HBOND_DONOR>
14

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJEiAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-[3,4-bis(oxidanyl)phenyl]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromenylium-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LOXRHOFBKUTJEZ-FEFFISETSA-O

>  <PUBCHEM_EXACT_MASS>
773.21403331

>  <PUBCHEM_MOLECULAR_FORMULA>
C33H41O21+

>  <PUBCHEM_MOLECULAR_WEIGHT>
773.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
340

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
773.21403331

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
54

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
97

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
22  1  6
25  1  6
38  12  6
34  14  6
35  15  5
36  16  5
17  43  8
17  45  8
28  32  5
31  33  6
37  40  6
39  41  8
39  43  8
26  4  5
41  42  8
42  44  8
42  45  8
44  47  8
45  48  8
46  50  8
46  51  8
47  49  8
48  49  8
23  5  5
50  52  8
51  53  8
52  54  8
53  54  8
24  6  6
27  7  5
29  8  6
30  9  5

$$$$
NMPC 711-Caffeic acid (689043)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.3190   -1.7785    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.8849    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.9658    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -1.1869   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.1250   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.1270    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.2122   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.7918    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.5453   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.5473   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.4746   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    0.3952    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.0669    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.1734    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    2.0284   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    2.5925   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -1.5038   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.4238    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -1.3667    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    1.8522   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    0.7109    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
689043

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
10

>  <PUBCHEM_CONFORMER_ID>
000A839300000001

>  <PUBCHEM_MMFF94_ENERGY>
32.6032

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412265021176552998
10980938 120 18410011044025373774
11062470 55 18272089404869723785
11471102 20 18408881823882016612
12032990 46 18337392638943783110
12346645 6 18342740710956779662
12932764 1 17346587599786472741
13380535 76 18335702796809125162
14144814 61 18413108359780516017
14251717 144 18408600379001959303
14325111 11 18411419527205616253
14576447 43 18199175373047286799
15219456 202 18187636964628010213
15442244 35 18267587905397049569
15501101 241 18260266343403952092
15536298 74 18342739607007733550
18186145 218 17967811626635825739
200 152 18272642477099887159
20279233 1 17095241436537016995
20645477 70 18410571747737792927
20871998 22 18126004858715295510
21501925 9 18337099090987966450
22485316 2 18409164407287330639
23402539 116 17274819164432577013
23402655 69 18412259528330223461
2748010 2 18192697961406879940
449060 62 18411420635455053572
4990 188 18060151950489470156
5104073 3 18411419505725655379
581208 293 18334855047668835764
77779 3 18410857663947525075

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.78
1.51
0.61
5.93
0.1
-0.01
0.08
0.47
-0.89
0
0.04
-0.01
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.004

>  <PUBCHEM_SHAPE_VOLUME>
137.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 710-Cadinene (3032853)
 OpenBabel04122607053D

 41 42  0  0  1  0  0  0  0  0999 V2000
    0.1164   -0.2562    0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3818   -0.1715    0.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8512    1.0300    0.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2407    2.2989   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0174    1.0948   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -1.4882    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.3674    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.3976    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -1.5671    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3452    0.9362    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    2.4154   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -0.2259    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -1.3090    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.5291   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   -2.1983   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.3069   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.0992    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.1282    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    3.1771    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    1.2234    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    1.0530   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -2.4193    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.4364    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    3.2293   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    2.5400    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -2.3031    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.2199    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    1.8553    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    3.3450   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    2.4414   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.5896   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -0.2132    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -0.5680    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.2735    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -1.0762    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -0.7298   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -2.4574   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.6127   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.5915   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -2.3134   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -3.1940   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  1  0  0  0
  3  1  1  6  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  3  1  1  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  1  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3032853

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
12 -0.29
28 0.15
3 0.14
32 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 8 13 14 hydrophobe
6 1 2 3 4 5 7 rings
6 1 3 6 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
002E471500000001

>  <PUBCHEM_MMFF94_ENERGY>
31.6614

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17759237792408645493
10967382 1 18194119852657245507
11322862 65 17836935498876513279
11578080 2 17416095474126735009
116883 192 18340764849901692229
12524768 44 18340202973236375163
13140716 1 18266172842532508458
14251711 518 18337944602255018171
14614273 12 17971742277525592196
14817 1 17979645536856613844
15001771 113 18411143506447377808
15490181 7 17612583437084712056
161256 15 18413390934195040538
16945 1 18200865279300297432
19868273 325 18335144133121853606
20559304 39 18196379336557813417
20645476 183 17249231106402951678
20645477 70 17975687609236730983
20871998 184 18200311005233606911
20871998 22 18412270536067769363
21501502 16 18338233752712378456
21524375 3 17107909730154904289
22721475 48 18340765927632424400
22802520 49 18198063577659874538
22889148 1 17683228175691791670
2334 1 18409445881958151354
23388829 49 18268424814081711361
23402539 116 18335128809248513714
23419403 2 16755421987616258153
23557571 272 18340211787031733334
23559900 14 17405987359117842542
241688 4 18334856069739398192
2748010 2 18338228280438746571
3071541 250 18264505016753364211
5255222 1 17903352611402241616
5845 1 11679153643104806737
7364860 26 18196374946811326849
81228 2 18264482880291551809

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.44
2.98
1.13
0.86
1.09
0.44
-2.71
-0.25
-0.1
0.75
0.02
-0.06
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
622.773

>  <PUBCHEM_SHAPE_VOLUME>
180

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 709-cadina-3,5-diene (91723677)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.7943   -1.0775    0.8330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4694    0.0482    0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3785   -2.2302   -0.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0430    0.1921    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.1135   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -2.4093   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.3034    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.9185    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -2.0497   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    1.2933    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.3215    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    1.3441   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    1.2099    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.5005   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.5856   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.3632    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -0.2248    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -3.1614    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.3193   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -0.8901   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -3.1826   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -2.7756    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    2.1846    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.8943    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.7959    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.1250   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -2.0338   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -2.8837   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    2.2000   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812    0.3760    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    2.1365    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    0.3902    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.0678    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4050   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.5131   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.8210   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    2.7315   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    3.4655   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    2.5391   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91723677

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.15
11 -0.29
12 -0.14
15 0.14
2 0.14
29 0.15
30 0.15
4 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 7 13 14 hydrophobe
6 1 2 3 4 5 6 rings
6 1 4 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0577979D00000001

>  <PUBCHEM_MMFF94_ENERGY>
33.194

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268990877875768911
10608611 8 18263926536198525489
11680986 33 18265616489881130930
12423570 1 18267593574743292090
13140716 1 18266182721052332201
13380535 76 18408036308030172080
13897977 150 18266177219368076033
14120999 15 17621580036391990503
14614273 12 18128535057902665586
14648413 74 18120377553566193449
14817 1 18123770886867361551
15219456 202 18337395928920237625
15279308 100 18191030006034931692
15490181 7 18342173388420728162
15775835 57 18202004360361583563
16945 1 18261124009813047027
17990270 104 18051413963837423987
18186145 218 18130233657317735408
19868273 325 17905896133704881304
20511035 2 18337672997060185162
20525323 117 18194113238671379592
20871998 184 18265901430854050009
21296965 12 18410856568461832759
21501502 16 18338241449251600851
21524375 3 18410291419295284577
21947302 44 18192708934652545593
220403 375 18408878512483388891
22889148 1 17774152543169668175
2334 1 18410297990637640209
23402539 116 17840013379884100742
23419403 2 17104783861916120950
241688 4 16611955158975828787
25 1 17904204728555529477
2748010 2 18338527343290716513
3060560 45 17695613070509425031
3071541 158 18048045077442444166
5255222 1 18200314458186827123
5939293 188 17472125181485460528
69090 78 18343015631370200377
7364860 26 18053377704288995808
81228 2 17765995382378136826
9862522 239 18263622036013001680

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.57
2.88
1.13
1.21
0.52
0.27
-3.03
-0.44
-0.55
0.82
0.05
0.14
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.841

>  <PUBCHEM_SHAPE_VOLUME>
175.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 708-Cadina-1,4-diene (6427091)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
    1.2252   -0.3265    0.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0482   -0.2505   -0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795    0.9466    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    2.3016   -0.4077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8014    1.0420   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.2214    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -1.5474    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -1.4883   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.0289    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    3.6334   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.4854    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -0.2155    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.4874   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.6259    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -2.7469    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -0.3890    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.1777   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.0366   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.9506    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    2.3099   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    2.2584    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    3.0897    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -2.4665    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -2.4331   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    1.9563    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.7309    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    4.4744   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    3.7373   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -0.2714    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.1230   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.6813   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -2.4158   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.4271   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.8763    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -2.6032    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -1.5224    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -2.6911   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -2.8964    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -3.6311   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  6  0  0  0
  5  9  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427091

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
11 -0.28
12 0.28
15 0.14
2 0.28
24 0.15
25 0.15
4 0.14
5 -0.28
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 7 13 14 hydrophobe
6 1 2 3 4 5 6 rings
6 2 5 8 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006211D300000002

>  <PUBCHEM_MMFF94_ENERGY>
21.8953

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17616528901179421829
10967382 1 17834113426263974283
11578080 2 17532069692396382244
11680986 33 18340484568925850689
12382932 28 18341322362162740344
12524768 44 18342174483574059287
12553582 1 18409454665261756179
12696612 119 18339641268907924170
12716301 132 17905872691905353080
13140716 1 18410854352163892779
14178342 30 18196648721117579873
14790565 3 17907883715848065152
14817 1 12884739521225303790
15502708 68 17618501425255936123
16752209 62 17975693883455365695
16945 1 18193841444244966471
17990270 104 18266742565744404491
193761 8 18410853286985928053
19868273 325 18410581651715742359
20510252 161 17910668765941875504
20559304 39 18123192569694956315
20645476 183 17540555521397309246
20645477 70 17834674177775233527
20871998 22 18412831312773078454
21501502 16 18411138068986866163
21650355 55 18336530634601901506
22445834 79 18123755511164042155
22802520 49 17123673462948953174
23184049 29 18409444773925361962
2334 1 18339079401339054423
23388829 49 17839452637749285983
23402539 116 18125985101949610381
23419403 2 17411004704919158433
23552423 10 18121785203506826207
23557571 272 18056481652175334638
23598294 1 17975136435508057706
241688 4 18409448076733925473
257057 1 18337095847965891459
2748010 2 18412539933516984605
3071541 236 17831288407293444568
33824 294 17616813675118965723
43471831 8 17905323279662584960
54173680 148 18265609888421470786
5902787 121 18408318891314615178
598444 67 17766567845567976719
7364860 26 18054235598283813463
81228 2 18268146448671638697
8272917 22 17834120019566820607

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.46
3.68
0.9
0.2
2.37
-0.09
-3.66
0.67
-0.92
-0.1
0.55
-0.26
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.99

>  <PUBCHEM_SHAPE_VOLUME>
176.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 707-Cadina-1,3,5-triene (91750420)
 OpenBabel04122607053D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -0.0817    0.2872    0.5048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1615    0.5003   -0.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7191   -1.0696    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.6172    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    1.5043    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.2552    0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895   -0.7506   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -1.9704   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    1.2137   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -1.1723   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    2.2592   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    1.0664    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -3.5925   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -0.0327   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.3950   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.2388    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.7809   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.4092    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.2651   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    1.9749    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -2.3897    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -0.6717   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -2.8059   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -2.1315   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    2.6794   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    3.0801   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.5508   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    1.9016    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.5029    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.4426    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -3.5355   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -3.9055    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -4.3906   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.2296   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    2.9041    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    2.1054   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    3.1071   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  1  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91750420

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.14
10 -0.15
14 -0.15
15 0.14
2 0.14
22 0.15
23 0.15
24 0.15
3 -0.28
34 0.15
5 0.14
6 0.28
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 4 11 12 hydrophobe
6 1 2 3 6 7 8 rings
6 1 3 5 9 10 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0578001400000001

>  <PUBCHEM_MMFF94_ENERGY>
30.4704

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266458715655937079
10967382 1 17906454329271904739
12138202 97 18192147320281037726
13140716 1 18339927013134790561
13380535 76 18340482365396689698
13538477 17 17901093441619855104
13583140 156 16878493652517506497
13897977 150 18337952260524357829
14648413 74 18191873323132390323
14817 1 17263513027997545688
15042514 8 17976822304540179450
15490181 8 18336265729640368170
15669948 3 17975975685192560032
16945 1 18195809806297698042
18186145 218 18270970029139854413
193761 8 18410861000884465142
19868273 325 17329153975313042038
20510252 161 18053671553103500712
20559304 39 17978793402708150283
20588541 1 17981333600906952859
21501502 16 18411134740397715749
21524375 3 18261103106112453745
22344851 341 18341888546136955691
2255824 54 18265621974269401229
22802520 49 17841179919177108492
2334 1 18411703209531811969
23402539 116 18053647355410683879
23419403 2 16256110379814423848
23526113 38 17344354595040143872
23552423 10 18339641123200724479
23557571 272 17261053515398159636
23598294 1 17759239991690565698
25 1 18118694222680707143
257057 1 17185023969505290267
2748010 2 18410303505454730471
305870 269 18336819810417628184
3071541 158 17975979760736696508
3071541 236 18119235410040367834
3091708 16 9409142772720869178
350125 39 18337967734985466299
63268167 104 17905053551553083283
7364860 26 18125997165969549091
7832392 63 17908420260584227901
81228 2 17763752391426337738
84936 182 18129654193115165977

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.67
3.52
0.87
0.99
2.18
0.05
-3.87
-0.24
0.05
-0.28
-0.51
-0.23
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.915

>  <PUBCHEM_SHAPE_VOLUME>
175.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 706-Cadina-1(10),4-diene (10223)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -1.3612   -0.2038    0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -0.3346   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9938    1.1651    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    0.9308   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -1.3010    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    2.2884    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    2.1108    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.6923   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -1.5605    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.3605   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.5777    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -1.1773    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -1.2263   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    3.3612    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -2.8067    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.2765    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.4692   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.3017    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.3140   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -2.2874    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.3664    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    3.2341    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.3388   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.5943   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -2.4853    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.0722    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -0.6554   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -0.3474    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.0872    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.0641    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.2941   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -2.0213   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -1.4083   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    3.8092    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    4.0930   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    3.1923    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -2.6014    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -3.1269   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -3.6441    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10223

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
11 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 2 3 4 6 7 rings
6 2 4 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000027EF00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.8711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194687192040849848
11321824 6 18200586991321286871
11578080 2 17488155237091563817
12382932 28 18196655098969525040
12553582 1 18412545418138084623
13140716 1 17978230791941198490
13538477 17 18046919177588186702
14817 1 10217484222310072687
15001771 113 18262524663151987662
15042514 8 17905331723737048635
15076042 46 17835242246959704696
15375462 189 18339090370875517083
15490181 8 16972520820365817749
16945 1 18338232798723242887
17804303 29 17765151666587204346
193761 8 18411703183836465361
20510252 161 17334768687480850088
20559304 39 18409454712490078442
20645477 70 18127976523740231375
20871998 184 18056196865061342519
21501502 16 18336834078193496789
21524375 3 17407957051512436516
21650355 55 18120642536000285026
21731228 192 17045140793163310360
22112679 90 18270410381794347874
22445834 79 18339934795831925331
2255824 54 18123756610390709885
2334 1 18410295774508316446
23388829 49 18342450482435760468
23419403 2 17105310751234362908
23552423 10 18267306606698757229
23598291 2 17843691195187387703
23598294 1 18268438927407575714
257057 1 18338221674784326518
2748010 2 18341047406861910916
34934 24 18339360768846780033
53812654 25 18197496225380740677
54173680 148 17977105660849481762
58807428 26 17908694382482242736
6338986 31 18269536317411262775
7364860 26 18268994356836201904
81228 2 17978222760204551274

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.73
3.37
0.96
1.53
1.76
0.18
-3.24
-0.28
-1.66
-0.71
0.39
-0.23
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.555

>  <PUBCHEM_SHAPE_VOLUME>
177.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 705-Cadala-1(10),3,8-triene (593889)
 OpenBabel04122607053D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -0.0628   -0.3679    0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3446   -0.4228   -0.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9822   -1.4372   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.5475    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.0146    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.4753    0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0849    0.8830   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.1358   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    1.0222    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -0.0904    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.0440   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.6945   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.2762    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -2.3365   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5488   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.5999    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.6258   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.4318   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.2299   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -2.5010    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -1.9334    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.9272   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.9699    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.0075    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.9627   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.7277   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -2.6378   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -0.9036   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.3884    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -2.0126    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.2915    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -2.4187   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -1.9149   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -3.3500   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    4.0980    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    3.6142   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    4.0732   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  1  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
593889

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.14
10 -0.29
11 -0.15
15 0.14
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
5 -0.14
6 0.14
7 -0.29
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 4 12 13 hydrophobe
6 1 2 5 7 8 11 rings
6 1 3 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00090FE100000001

>  <PUBCHEM_MMFF94_ENERGY>
34.7328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689432006874518893
10967382 1 18051134996926123573
10989021 7 18411698833192538199
11321824 6 17903059050144895411
11578080 2 17387110023993747268
12423570 1 11897602534647599272
12553582 1 18408605829368543363
13140716 1 18410577262417252723
13380535 76 17116356723782570620
13538477 17 17971474001173448514
14178342 30 18197776820005570977
14817 1 12053162122402185130
15375462 189 18113907022073407818
15442244 35 18341338855174714867
15669948 3 18118687604320934602
16752209 62 17975410222408970565
16945 1 18193837041903488040
17990270 104 18339645658369866323
193761 8 18410296882731626892
19868273 325 18410295774365904670
20510252 161 17911237213564348424
20559304 39 18196089060876712379
20645477 70 18122056778890641423
20871998 184 18052543174984372508
21501502 16 18339929315516816067
21524375 3 17328580034385634748
22112679 90 18340781385082572587
2255824 54 17833835245632993117
23184049 29 18409444769561524074
2334 1 18338519745657080687
23388829 49 18054772147073253166
23402539 116 18127682739339452597
23419403 2 17468140852220847596
23463225 33 18411706495192440383
23552423 10 18050573133979255733
23559900 14 17550668817161854750
23598291 2 18270974521854812179
23598294 1 17903077733431838456
257057 1 18410281515079568233
2748010 2 18411697699051964941
3071541 250 18338806726792700231
34934 24 18410575106180444764
6338986 31 18338220622649539067
6992083 37 18199487509879497275
7364860 26 18198062688590847960
7832392 63 18341059596369655849
81228 2 18194111928442590873

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.81
3.36
0.91
0.22
2.4
-0.22
-3.9
0.11
0.5
0.35
-0.41
-0.33
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
637.133

>  <PUBCHEM_SHAPE_VOLUME>
174.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 704-Cabreuva oxide D (21603104)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -1.7752   -0.4341    0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -1.0177   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7307    0.3581   -0.9171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9044   -1.4677   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.3861   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.8866   -0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2707   -0.9655    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.9037   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.5984    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.9835   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.6355    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.4726    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    1.0113   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    1.7566    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    1.0286    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    1.2988    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -1.7614   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    0.2329   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    1.6368    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    2.3265   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -1.9370    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.2480    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.6907   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -1.4969    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.2869    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.0943   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.3178   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -2.9550   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -3.0061    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -3.4720    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.3157    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.6132   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.4645   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    2.0575   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.8226    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    1.4889    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    1.7915   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    0.2305   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.9934    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.2590    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21603104

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
12 -0.28
14 -0.29
15 0.14
16 -0.3
23 0.15
3 0.14
35 0.15
39 0.15
4 0.28
40 0.15
6 0.42
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
3 4 10 11 hydrophobe
6 1 2 3 4 5 6 rings
6 2 3 7 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0149A32000000001

>  <PUBCHEM_MMFF94_ENERGY>
46.2279

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

>  <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18335423443593582152
12423570 1 15884993650579147711
12491281 212 18131067117269830392
12592029 89 17971173851810563493
12808571 1 18129944477047999672
13024252 1 15719382962761388511
13172582 1 18262525788243671141
13214271 11 16515400759767712900
13380535 21 18408893919085071338
13764800 53 18131642191763045328
14614273 12 18261103110296586615
14617773 55 18120945163464094476
14817 1 11699259184034339479
15309172 13 18263365806526749449
15534591 1 17774727467623986705
15775835 57 18408324367429410088
15906896 17 18341898519357251223
16945 1 17901381199664214859
19837323 101 17918001567948555207
20510252 161 18269835474657366346
20525323 117 18339922731210787982
20653085 51 15841543072357096145
21041028 32 17762916754342249707
21339142 149 17703782635103521029
21501502 16 18342450427086937086
21524375 3 18271525273884588241
21731228 192 18338527334858985857
23236772 104 18261387892524637554
23402539 116 17988353871202374695
23419403 2 15550195770036107815
23557571 272 17557118895175715002
23559900 14 18341895195922709788
25 1 16199601168535789257
2748010 2 17825948113687728708
276578 36 18057619663204032913
427121 178 17842030752219564963
430814 3 17773041856332483717
5845 1 11553406969376278319
6442390 28 17631475422399529979
81228 2 18267022936882949487

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.32
2.28
1.49
4.62
1.17
-0.03
-2.83
-1.06
-1.44
-0.15
-0.97
-0.02
-0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
663.124

>  <PUBCHEM_SHAPE_VOLUME>
185.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 703-Butylphosphonic acid, 4-isopropylphenyl propyl ester (91740846)
 OpenBabel04122607053D

 47 47  0  0  1  0  0  0  0  0999 V2000
   -1.7379   -0.5285    0.3865 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5620   -0.8240   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.0795    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -1.2759    1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.9201   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -0.5869    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -0.9857   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -0.1692    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.3423    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -0.6660   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.9113   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404   -0.6243    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.7864   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -0.0598    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -0.9484   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.2218    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.8934   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -1.4928    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    3.2945   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    3.2534    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.3936   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -1.9924   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.0985    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    0.4877    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636   -0.4809   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.0646   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.1850    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    1.9803   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4945   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0876   -1.1371    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973    0.4540    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9180   -0.9182   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -1.0120   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.2899    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -1.2942   -2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.0207    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    3.9578   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    3.7165    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.8485   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    1.0630   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.5917   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.2545    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -1.3473    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -1.8894   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    2.6823    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    2.8074   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.2687    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  1  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91740846

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
133
111
79
146
27
151
31
147
118
108
53
4
48
3
80
106
23
144
92
120
77
141
101
154
115
67
6
124
104
43
95
148
56
17
136
28
14
105
73
29
149
26
55
87
90
52
110
109
96
134
7
46
129
12
69
74
38
64
130
76
1
89
117
45
91
112
131
57
34
49
140
114
100
81
94
153
70
19
138
32
62
33
102
61
137
82
103
41
132
88
84
63
122
142
50
5
145
85
42
83
139
71
113
123
8
78
20
119
72
150
51
156
24
25
125
11
58
126
128
121
18
40
107
60
116
10
59
22
152
35
47
44
65
86
15
98
30
155
143
21
36
54
93
99
39
13
97
127
135
75
16
68
66
9
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.24
10 0.08
11 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.35
3 -0.55
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.7
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 20 hydrophobe
1 4 acceptor
3 8 17 18 hydrophobe
6 9 10 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0577DAAE00000002

>  <PUBCHEM_MMFF94_ENERGY>
26.1164

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408046212736583186
10906281 52 18265636379921969341
12166972 35 17675925391390845876
12236239 1 17530680996177944191
12403259 415 17632283563519486808
12670546 56 18187925046018607586
12788726 201 18188482489328135617
13533116 47 18041271089525739922
15048467 5 17203612575778999027
167882 2 18050005790296091285
17357779 13 18272356569131806269
17492 89 18194961829852449898
187816 3 18040714775428327987
192875 21 17894639153471616236
200 152 17603301553175501615
20344682 1 18060138743122279751
20600515 1 18115611312646731061
21285901 2 18130516244579920646
21304253 13 18273496780344653801
2297311 6 18411986832182100886
23352939 185 18272656782787215456
23402539 116 18413101758468828535
23419403 2 18117814772635824461
23557571 272 18343023255185278452
23559900 14 17822572831949249153
23845131 108 17263296033830067433
314173 85 18341061761122687819
4325135 7 17775289373915997678
59755656 215 18335703797695208878
621550 34 17846499201460220254
633830 44 15410896263154840298
6913067 236 18131624578308171990
7495541 125 18042132119337222051
81228 2 18192450601023169801

>  <PUBCHEM_SHAPE_MULTIPOLES>
397.83
13.43
2.45
1.12
7.17
3.55
-0.04
-6.2
0.21
0.75
0.09
-0.3
-0.27
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
768.898

>  <PUBCHEM_SHAPE_VOLUME>
242.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 702-Butylated Hydroxytoluene (31404)
 OpenBabel04122607053D

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.0079   -1.9528   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.6433    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.5969   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.1195    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1198   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.5887   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4923   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.5146   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    0.3616    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.5297    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -1.5687   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.9923    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.8662   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.2376    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    2.2009   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.6922   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    2.0904   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1046   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.9835   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.9949    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -0.1797    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.3824    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.9476    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.9472    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -2.4024   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -1.0072   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -2.0084   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.3099    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.9611    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -2.8008    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    0.0724   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.3768   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.4879   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.3429    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.1317    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    0.5402    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    4.0777    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    4.0662   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    4.1009    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -2.2241   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31404

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
15 -0.14
16 0.14
17 0.15
18 0.15
2 0.14
3 0.14
4 -0.14
40 0.45
5 -0.14
6 0.08
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
4 2 9 10 11 hydrophobe
4 3 12 13 14 hydrophobe
6 4 5 6 7 8 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00007AAC00000001

>  <PUBCHEM_MMFF94_ENERGY>
76.8687

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260828202546319937
104564 63 18195253221485900365
10618630 7 18409167688573824974
108231 29 18261682583142267394
10967382 1 18410571794739248745
11132069 177 18201714055116780634
12553582 1 18410295804478317323
12759256 9 18124314062712236557
13132413 78 18412826918979369141
13140716 1 18410858732898971273
13296908 3 18412830191633568462
13538477 17 18044381513393974676
14022347 108 18263941963520293827
14115302 16 17748835098350475487
14181834 199 18048024461330463340
14252887 29 18201447994772654402
14289901 80 15697993071912882295
14614273 12 18043523919688068021
14648413 74 18191303995200351505
15490181 8 17618216651570483201
15848700 24 18343297054986723229
16752209 62 18048308951532282469
16945 1 17821447958439369982
17990270 104 18265894846674459921
19591789 44 17110455636565560304
19868273 325 18411420591977795125
20361792 2 18341613736965280183
20388701 513 18339068303391630928
20510252 161 18198338455667188672
20645476 183 17470750805230898452
20645477 70 18124871524351965039
20711985 344 18196104235033027540
20871998 184 18199183984139866092
20871998 22 18342183271161458406
21041028 32 18339096981030821345
21296965 67 18412263943419343001
21501502 16 17976543810544701794
21524375 3 17328302446359744597
22802520 49 17913218563666605390
2334 1 18410857710717794921
23388829 49 18340762727829203644
23402539 116 18342163488953751142
23419403 2 17757225548997376188
23463225 33 18409166584503388355
23557571 272 18341332180901233396
23558518 356 17615128780812285395
23559900 14 18268145367215677398
2748010 2 18411975871088289004
3091708 16 9283290481456989096
31174 14 17902532698077360515
3312278 4 18259992560718975626
34934 24 18410845551701919961
352729 6 17545881525320322849
4175511 71 18340783618692679653
589210 1 17689718558392076215
5902787 121 18187924044521088010
6992083 37 18059866068818342951
7364860 26 18053947534722236833
74978 22 18338797948169665055
81228 2 18265903449278091816

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.34
2.94
1.01
0.11
2.7
-0.14
-2.53
0.02
-0.11
0.1
0.08
-0.48
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
667.797

>  <PUBCHEM_SHAPE_VOLUME>
190.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 701-Butylacetate (4398339)
 OpenBabel04122607053D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.2680    0.7965    0.0225 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3229   -1.2824    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.4535   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.3021   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.5122   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    0.6378   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.2301    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.0212    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.1286   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.0755    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -0.9157   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.9938    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.1154   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.2044    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.2776    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    1.2984   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    0.9105   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    0.8161    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -0.4792    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
4398339

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
11
9
17
15
4
3
16
5
13
7
6
8
14
12
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
6 -0.11
8 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 8 anion
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00431D0300000002

>  <PUBCHEM_MMFF94_ENERGY>
1.3711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856551308441264
12932764 1 17385712604290295924
14325111 11 18410856564277700206
190213 19 17632579353379497512
3248919 1 17346608468890113212
5460574 1 9151173151631152244

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.62
0.95
0.59
2.95
0.13
0
-0.27
-0.16
-0.44
0
0.07
-0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.174

>  <PUBCHEM_SHAPE_VOLUME>
99

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 700-butyl tetradecyl ester (6423452)
 OpenBabel04122607053D

 72 72  0  0  0  0  0  0  0  0999 V2000
    0.9422    0.6292   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -3.5470   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    0.5605    1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -2.6531    2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -2.2403   -5.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -3.6919   -5.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -2.0314   -5.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -4.6608   -6.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.4220   -4.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -4.4003   -8.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -1.6601   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -4.6006   -8.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.2117   -3.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -6.0143   -7.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.0281   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -7.1306   -8.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -0.3513   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -6.9240  -10.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.1932    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.4393   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -1.7522    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -5.5134   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    0.3512   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -4.9182    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -4.7715   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -2.6777    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -2.2518   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -0.1817   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -1.4802   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -5.2042   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -1.8300   -6.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -1.6623   -5.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -3.7278   -5.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -4.0525   -4.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -2.5901   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -0.9772   -6.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -5.6870   -6.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -4.6127   -6.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -3.4971   -4.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.2589   -4.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -5.0507   -8.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -3.3793   -8.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.6641   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -2.2174   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -4.3502   -9.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -3.8826   -7.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.1645   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.4327   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -6.0587   -8.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -6.2049   -6.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.6384   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    1.0226   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -8.0833   -8.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.2248   -8.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.3762   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.2624   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -6.8279  -10.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -7.7731  -10.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -6.0260  -10.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -6.5781   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -5.4202   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.3822   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -4.9521   -3.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -3.6915   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -4.9768    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -5.4725    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -3.2628   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    0.4182   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -1.8978   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -6.0450   -3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -4.3949   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -5.4802   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 28  1  0  0  0  0
 23 62  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 30  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  2  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
6423452

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
435

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-butyl O2-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid O1-butyl ester O2-tetradecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>O</I>-butyl 2-<I>O</I>-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
1-O-butyl 2-O-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-butyl O2-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid O1-butyl ester O2-myristyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-30-26(28)24-20-17-16-19-23(24)25(27)29-21-6-4-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UBKBKYQIPBPYHZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.1

>  <PUBCHEM_EXACT_MASS>
418.30830982

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
418.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.30830982

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  23  8
21  27  8
23  28  8
27  29  8
28  29  8

$$$$
NMPC 699-Butyl Octyl ester (66540)
 OpenBabel04122607053D

 54 54  0  0  0  0  0  0  0  0999 V2000
    1.6449   -1.9326    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    1.8583    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -2.1633    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.2131    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -2.5030   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -1.3619   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -2.2187    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -1.6141   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -3.3775   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.4148   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -3.1231    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2561   -0.6433   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    3.0840    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.5651    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -0.3105   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    3.3050    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    2.0050    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.8717   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -0.3295   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    0.9235    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    4.4130    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    2.0347   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.8336   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    2.0155   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -3.4202    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -2.6915   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.1988    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.4370   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.0466    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.2962   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -2.5102   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -1.8107   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -3.5066   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -4.3087    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -0.2290    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    0.4856   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.9668    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -3.0163    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7572   -1.5200   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9048    0.2251   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1427   -0.7983   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    4.0178    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    2.8050   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    3.5663    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    2.3778    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    2.2884    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.0505    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -1.2445   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    4.1693   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    4.5532    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    5.3623    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.9759   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.8189   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    2.9217   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66540

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
9
61
23
32
3
6
52
89
104
87
103
18
82
73
58
2
49
29
78
70
60
51
115
94
37
5
90
86
27
33
80
96
113
12
98
38
56
95
105
34
111
47
114
43
97
25
63
59
93
48
88
92
66
16
76
79
26
54
28
64
39
106
57
55
109
42
45
75
99
83
53
17
41
8
77
44
91
85
112
68
110
102
30
19
13
62
7
69
65
71
74
100
67
50
72
81
22
24
36
10
15
21
4
40
108
84
14
35
101
46
20
11
107

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.28
14 0.63
15 0.09
17 0.28
18 0.09
19 -0.15
2 -0.43
20 0.63
22 -0.15
23 -0.15
24 -0.15
3 -0.57
4 -0.57
48 0.15
52 0.15
53 0.15
54 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 7 9 hydrophobe
3 6 8 10 hydrophobe
6 15 18 19 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000103EC00000001

>  <PUBCHEM_MMFF94_ENERGY>
38.2969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

>  <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18265351640918340108
10675989 125 18336542840814638297
10764073 3 17699535312560153600
11513181 2 18058455296669004679
12788726 201 18413393141787170657
14251757 5 18409734006156237301
14289585 56 17531257093390328068
14363568 33 17687480361451636537
14681490 219 18342171190114741855
14931854 50 18411140242530533879
15183329 4 18343301479631128511
15210252 30 18043245953810667956
15238133 3 18189604115980330514
15250474 111 18267299825357048409
16752209 62 18342181059406424858
17093844 170 18268142248536768184
3014063 31 18412819197113064835
338550 245 18265896843997925809
57527573 199 17907554163460156712

>  <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.48
5.1
1.24
15.55
2.69
0.07
-0.01
6.8
3.96
-1.12
-0.7
0.22
-2.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
932.913

>  <PUBCHEM_SHAPE_VOLUME>
279.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 698-Butyl 9-tetradecenoate (87382688)
 OpenBabel04122607053D

 54 53  0  0  0  0  0  0  0  0999 V2000
    5.2494   -0.2439    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.1821   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    1.0475   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.8003    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    0.4134    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.4973    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    0.7533   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    1.2356    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.1081    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180    1.8996    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760   -0.1189   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    0.4404   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297   -1.0987   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    1.2958   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -2.5427   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -0.8790    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.0537   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -0.7104   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466   -3.5237    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999   -1.5023    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.6590   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    2.1295   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.1492    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.2794    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.6745    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.7719    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.5779    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.1575   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.4236   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.8423   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    0.1568    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.6204    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.4488    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.9814    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    2.9316    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -0.3959   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8615   -0.1874   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3005   -0.8581   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876   -0.9991    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009    1.8496   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4025   -2.6623   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -2.7840   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   -1.9356    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -0.5834    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    1.0095   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -0.3754   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2313    0.3490   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342   -1.0429   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -3.4527    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8238   -3.3296    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -4.5495    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7650   -2.5714    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838   -1.3684    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -1.1690    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87382688

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
24
62
49
21
36
28
3
18
39
14
79
40
45
26
11
34
82
32
74
72
15
2
4
8
22
33
67
43
68
6
81
44
53
77
69
9
76
63
17
52
42
57
50
13
55
59
27
75
37
60
73
61
66
20
10
48
38
71
80
51
70
35
29
47
19
46
16
64
7
41
56
65
58
31
30
12
23
25
54
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.14
12 0.66
14 -0.29
17 0.28
2 -0.57
35 0.15
40 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
4 11 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
05355AA000000001

>  <PUBCHEM_MMFF94_ENERGY>
2.4591

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 16773796945331927574
12091667 2 17822296756480263353
12592606 108 18334575737856899714
14178184 131 17845649382611126631
14251764 46 17703786985879310249
14428016 248 11311766298782376930
14729087 3 11314307252599446013
15152005 1 17908982451115883559
15183329 4 17168136862904441859
15461852 350 18408045112855657612
15690457 1 18408884015333481634
16120349 18 18114185255573948756
17093844 174 15769777923739819729
195137 175 8574711308174063518
21054139 6 18260828224627986811
21095123 293 9583512136338756970
21315759 40 18335988592644235344
21315763 28 18411982451606167800
21360442 43 18260548940338220587
21362267 20 18413105057026005954
21362267 313 9007068942567806940
22224240 67 18201717324325306142
22288116 15 17822295725724678395
28498 318 16443068258443599304
33684 2 18260832557564510976
3711267 37 9150887326043423226
4339292 15 17917701432109142319
437795 160 18341321258820304306
5758199 1 11600001042646920212
57828716 94 15937508396360289883
59682541 35 17275378799303845936
67123 10 18343300354334151992
8209 1 16515693209034665672
999808 66 17775569754261499839

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
34.61
2.48
0.91
44.75
2.45
0.06
23.61
1.67
-8.13
-0.2
-0.28
-0.1
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
734.416

>  <PUBCHEM_SHAPE_VOLUME>
253.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 697-Butyl 9,12,15-octadecatrienoate (5743460)
 OpenBabel04122607053D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.0383    0.1440   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -1.3300   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    0.7588    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.6856    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.8639    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -1.3862   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.2551    2.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    0.8391    3.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -0.6700   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    2.3025    4.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -0.6729   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    0.1216   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    0.7782    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    2.8168    4.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.0791    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    4.2454    4.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.3812    2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5719    4.2884    4.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3470    4.8136    5.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470    4.7736    5.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3604    4.0658    7.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1167    4.6485    8.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6020    3.9488    9.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0909    4.6374   10.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    1.2427    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    1.3440    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.2824    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -0.7018    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.9201    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573    0.3793    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.5208   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -2.3935    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.3948    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -0.8290    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.2865    4.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    0.6884    4.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.3546   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.1997   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    2.9582    3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -0.9043   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.6919   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    0.8454    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    1.8037    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    2.1695    5.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    0.6178    3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.1627    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    4.7420    5.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    4.7892    4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006   -1.4874    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.7937    3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -1.9888    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295    3.8214    4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849    5.2779    6.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2243    5.8014    5.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2219    4.2531    4.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    3.0201    7.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4035    5.6924    7.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6977    3.9535    9.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2844    2.8995    9.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4306    5.6777   10.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4601    4.1210   11.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961    4.6350   10.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  2  0  0  0  0
 10 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  2  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5743460

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl (9E,12E,15E)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(9E,12E,15E)-octadeca-9,12,15-trienoic acid butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butyl (9<I>E</I>,12<I>E</I>,15<I>E</I>)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_NAME>
butyl (9E,12E,15E)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl (9E,12E,15E)-octadeca-9,12,15-trienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12E,15E)-octadeca-9,12,15-trienoic acid butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h5,7,9-10,12-13H,3-4,6,8,11,14-21H2,1-2H3/b7-5+,10-9+,13-12+

>  <PUBCHEM_IUPAC_INCHIKEY>
QQNROWCMALTXCD-VSUQNLBLSA-N

>  <PUBCHEM_XLOGP3_AA>
7.5

>  <PUBCHEM_EXACT_MASS>
334.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
334.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)CCCCCCCC=CCC=CCC=CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.287180451

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 696-Butein (5281222)
 OpenBabel04122607053D

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.7955   -0.1798    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -1.0693   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232    1.4932   -0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477    1.6549   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -2.4230    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -0.4873   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.3090    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -0.0119    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.2032    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.9932    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.3185   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -1.0206   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.0586    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -0.3925    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -0.3645   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.6575    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    0.3514   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.8393   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    1.0032   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.7147    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -2.0746    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.6964   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -2.0872   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.6493    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    0.6763   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.0356    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.4897   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    2.7796    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.6856    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -0.4581   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554    1.7613    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024    2.5937    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281222

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
26
17
31
23
44
21
42
5
35
37
11
20
7
47
9
15
36
29
18
3
19
43
40
45
41
25
22
12
48
2
28
14
24
8
27
33
6
30
38
10
13
16
32
4
46
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.57
6 0.09
7 0.03
8 0.08
9 0.47

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 6 8 11 16 17 18 rings
6 7 12 13 15 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
183

>  <PUBCHEM_CONFORMER_ID>
005095C600000001

>  <PUBCHEM_MMFF94_ENERGY>
61.4616

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16950004738258847196
10366900 7 18412823616492183067
10498660 4 18343302535270372136
10670039 82 18337681819440255636
10688039 33 14996277015998652958
10912923 1 17822004311808458003
11089746 13 18040717008674074508
11128504 68 14189570857963955434
12236239 1 18040431096568788050
12390115 104 17917160386441691553
12596602 18 17458346342605964361
12633257 1 15357982312859170684
12730499 353 17346319327792723654
13533116 47 15792007814578705337
13631057 29 17605279678253861491
13675066 3 13118004396466427555
14251718 22 18202004347671802189
14341114 176 13984664759095125534
14341114 328 17458341957423021912
14528608 73 18342455950071533669
15142526 21 17314797515014889288
15188451 53 12035740855119714505
15348495 7 13262690261010105805
15885798 251 9007060162294254558
15961568 22 18334861610442895820
17844677 252 15698002942211549985
17857418 61 10015579493726974701
19141452 34 11386369257315670521
19784866 140 15985110695131636074
200 152 14189582931312450002
20369508 70 10879983649663201598
20645477 70 16200163075339815262
212847 35 18412542094423676178
21637258 2 12391525140025107380
22061861 79 16343428331931264100
221357 26 16630528414456322480
22224240 67 14707488148802951056
22289505 5 17418093200622897032
22950370 63 11095885968784977450
23557571 272 17988929989525492637
23559900 14 17841425930541056919
26918003 58 13190336881026948854
2767999 5 18040152937280521437
300161 21 18040714749637139317
3060560 45 16200432473110880956
3472631 163 18336270149636677820
34797466 226 17846505875770904237
4325135 7 18412544336422946143
46194498 28 16845297167920062040
474 4 17749395883497798878
4990 188 17489592251159122406
5104073 3 18336831871329770547
5281201 14 16558754494476259288
53794403 172 18195808702734852552
542803 24 18040715865954141703
5924683 9 14274036475635248281
59755656 520 18260264174836396678
67856867 119 18336823070245708026
7808743 9 18337953493142795186
8863177 126 11887082489319301245
960060 61 13614516372495276866
9841814 1 10375580474318369414

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
14.89
1.62
1.17
5.02
0.09
0.23
-6.01
-2.57
0.91
0.02
-1.79
-0.03
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
830.1

>  <PUBCHEM_SHAPE_VOLUME>
208.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 695-Butanoic acid, 2-amino-3-hydroxy, propyl ester (13783256)
 OpenBabel04122607053D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.8428    0.0470    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -2.0294    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    1.4846   -1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.4976    0.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.3245    0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2247   -0.8822    0.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2498    0.7084   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.6958   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.3077   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.5004    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.2620   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.1016    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.1047    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.5436   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    0.1375   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.6053   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.3785   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0197   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.2434    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.5672    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.2639    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    1.7727   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -2.1566    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.7925   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -0.8551    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -0.5487   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13783256

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
274
268
267
84
419
366
174
395
376
170
34
343
345
361
292
397
106
360
142
390
239
323
313
125
37
275
126
177
269
337
286
403
256
332
26
330
194
391
123
210
378
71
31
412
420
162
35
131
134
386
421
414
13
223
261
151
371
312
25
306
245
193
86
417
290
124
211
208
188
385
12
392
251
382
381
46
165
277
341
398
346
340
291
369
304
87
422
78
117
373
309
21
118
10
322
110
406
296
242
128
289
129
375
192
33
407
362
405
413
273
401
218
338
55
359
219
380
408
144
249
150
319
374
65
334
216
248
352
79
182
370
93
372
400
301
214
224
149
143
342
18
49
244
317
302
155
198
379
44
314
91
305
92
191
138
246
402
190
160
347
5
355
353
415
116
310
321
238
186
133
394
389
316
368
387
66
8
221
212
222
96
195
39
108
227
24
114
303
257
354
365
329
189
176
201
217
113
241
328
348
158
7
215
178
298
410
231
85
42
270
203
339
285
137
333
161
259
94
326
187
120
293
282
230
122
112
52
168
240
235
276
393
226
383
15
331
167
104
357
184
99
233
175
318
156
3
100
284
335
16
252
207
139
56
95
19
377
324
63
320
111
196
109
396
181
404
409
20
166
107
358
185
159
308
29
11
145
115
418
23
89
287
82
363
41
234
288
70
202
127
59
22
325
272
199
132
253
232
271
36
367
197
416
356
50
9
307
17
147
311
205
237
61
102
255
72
171
76
173
6
264
297
97
57
146
77
64
299
90
278
30
364
336
236
228
140
315
229
281
2
344
169
164
38
243
265
14
119
148
141
294
254
28
283
384
103
45
81
247
73
27
300
121
262
200
88
295
163
180
157
135
54
136
69
220
209
349
60
225
206
250
266
388
280
98
179
58
327
83
351
47
350
68
154
411
62
399
183
80
32
260
153
279
172
74
152
213
263
105
51
43
258
75
67
40
101
53
48
130
4
204

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
2 -0.68
21 0.36
22 0.36
23 0.4
3 -0.57
4 -0.99
5 0.33
6 0.28
7 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00D250D800000001

>  <PUBCHEM_MMFF94_ENERGY>
7.4566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18041276582967823872
13024252 1 14634871937921711953
14577589 140 18336273344569904865
20211469 26 18273207621153907550
20524608 308 17703791371219799837
20653085 51 17023175068007568957
20711983 138 18340484585857975547
20871998 184 18202571687050365791
23402539 116 17060334081702945257
3248919 1 18413389843463231812
528716 315 18187652431111223786
75552 356 18412547630172420258

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.79
6.18
1.44
0.97
7.67
0.13
0.18
1.39
0.43
-1.13
-0.05
-0.52
-0.07
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
378.239

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 694-Butanoic acid ethyl ester (7762)
 OpenBabel04122607053D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.1836    0.4465    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -1.5592    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.2484   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    0.5565    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    0.6585    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -0.3361    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -0.2597    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.7419   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.8744   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.9283    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.1796    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.2028   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.0614   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    1.2701    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    1.3279   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.8877    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -0.8919   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.2350   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    1.3895   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.3936    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7762

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
32
28
11
18
20
21
16
12
31
17
24
8
22
10
23
9
15
7
29
26
27
5
14
25
4
6
2
30
19
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001E5200000001

>  <PUBCHEM_MMFF94_ENERGY>
0.6792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113338591715076405
11062470 55 17385724686212693149
14325111 11 18410573989451725670
14390081 3 18341892965858776089
21293036 1 18202562899399461541
23235685 24 18410570690927411329
5460574 1 9295289443176019044

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.03
1.05
0.59
0.02
0.26
0
-2
0
0.06
0
-0.02
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.773

>  <PUBCHEM_SHAPE_VOLUME>
99.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 693-Butanoic acid (264)
 OpenBabel04122607053D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.1010   -0.8632   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.2475    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.4139   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -0.6148    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -0.2191    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.0358    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.0038   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.1203    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -1.1927    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.2984   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -0.7828    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.9021   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.5536   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -0.4250   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
264

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
3
7
4
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.5
2 -0.57
4 0.06
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
3 1 2 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000010800000001

>  <PUBCHEM_MMFF94_ENERGY>
0.0944

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9150876287628364454
20096714 4 18411419556874878345
21040471 1 18266178520447546688
29004967 10 18340206297694173034
5460574 1 9295287244284690759

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.36
1
0.58
1.45
0.14
0
-0.34
0.01
-0.39
0
0.06
-0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
198.098

>  <PUBCHEM_SHAPE_VOLUME>
73.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 692-Butanedioic acid (1110)
 OpenBabel04122607053D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.8998   -0.8740    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.8812    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.2670   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.2651   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.5438    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.5341   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.0626   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.0620    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -1.1857   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.1642    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.1567   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.1747    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4688    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.4818    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1110

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
13 0.5
14 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 7 anion
3 2 4 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000045600000001

>  <PUBCHEM_MMFF94_ENERGY>
5.1317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.564

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574002336608164
12932764 1 17385997360458373475
14325111 11 18410574010952916416
14390081 3 18341328972064869001
19973954 147 18410014368119428041
23552423 10 18260830422907385134
29004967 10 16558755619720695826
3248919 1 17274830142168174567
5460574 1 9295291642183417858

>  <PUBCHEM_SHAPE_MULTIPOLES>
141.16
4.43
1.15
0.56
0
0
0
0
-0.01
0
0
0
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
265.946

>  <PUBCHEM_SHAPE_VOLUME>
86.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 691-Butanamine, 2-methyl- (7283)
 OpenBabel04122607053D

 19 18  0  0  1  0  0  0  0  0999 V2000
    2.1458    0.9029   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.3821   -0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7979    0.7748    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.3580    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.7469    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.8093   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.2689   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    1.7341    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    0.7121    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5147    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.1763   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.5587   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -1.8637   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.8820    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.7172    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.8105   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.0447    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.0498   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    0.8475    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7283

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
8
5
9
4
15
14
11
6
16
13
2
7
10
12
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
18 0.36
19 0.36
4 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001C7300000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.2199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340210803109468255
20096714 4 18410575050477504824
21040471 1 18411698772746205632
23552449 1 18197216073148397168
23552449 11 17536868876057616427
5943 1 12714488988901722851

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.64
1.5
0.65
0.05
0.66
0.01
-1.19
-0.09
0.12
0.02
0.03
0
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.114

>  <PUBCHEM_SHAPE_VOLUME>
79.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 690-Burnaminea (101699)
 OpenBabel04122607053D

 46 50  0  0  1  0  0  0  0  0999 V2000
    0.5651   -3.1554   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    1.8659   -0.3465 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -0.8800   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.6402   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3652    0.4914   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5314   -2.0039   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -0.4119    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    0.3080   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.1049    0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6183   -0.6663   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    1.0103    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.0539    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.3131   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    2.8728   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    2.7409   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.6694    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.7065   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -1.7566   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -1.5555    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.2016    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -1.0388    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.3184    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.4125   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -2.2052   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -2.8382    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.5478    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.1428    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -2.3242    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.8452   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    0.2955   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    1.1595    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    1.1556    2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    3.0459    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    2.0222    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    3.8861   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    2.7851   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    3.2608    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    3.2265   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -2.7619   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.5834    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -1.7729   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -3.9755   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.6145    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.2609   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -1.7083    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    0.6984    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  1  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  6  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  2  0  0  0  0
  9 28  1  1  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101699

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 0.27
13 -0.18
14 0.27
15 0.18
16 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 0.05
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
5 0.45
8 -0.33
9 0.54

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 cation
1 3 cation
5 3 8 13 16 17 rings
6 16 17 19 20 21 22 rings
6 2 4 5 7 11 12 rings
6 2 5 8 13 14 15 rings
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00018D4300000001

>  <PUBCHEM_MMFF94_ENERGY>
57.1436

>  <PUBCHEM_FEATURE_SELFOVERLAP>
51.194

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18200312113298317609
10906281 52 18261970569616426661
10967382 1 18264766743465147340
1100329 8 18051130594643005195
11132069 177 18339924818591274120
11578080 2 17915152785162152921
11680986 33 17975695305094756987
12011746 2 18409728495301603646
12236239 1 18060138799489753863
12403259 226 18339914936034945824
12553582 1 18262254290570837236
12633257 1 18060146401049228864
13140716 1 17833828648758262464
13172582 1 18409459076197943696
13224815 77 18260272919383821940
13583140 156 15267054797001747030
13965767 371 17266983881665066673
14142880 1 18271806770579137953
14178342 30 18270972227994175121
14223421 5 18266742372449809638
14790565 3 18191881221414653028
15196674 1 18408880741576579814
15209289 33 18273216408714978450
15209294 21 18060428975384326361
15309172 13 18410859845543121610
16945 1 18264219164957156684
17357779 13 18262782047551718629
192875 21 18340485672647952299
19591789 44 18339080381061447214
200 152 18342730849738235287
20028762 73 17985828357313609143
20261772 1 18338528447334831688
20510252 161 18343578534337574336
21267235 1 18408606980931221630
23184049 59 18409737286904589963
2334 1 18409449176514623932
23388829 49 18412267263534531957
23402539 116 18271796964926188719
23419403 2 17629449090994161553
23557571 272 15912505591916773193
23559900 14 18268982258383158872
238 59 16166625487690276333
2748010 2 17255687395668087732
3286 77 17775277300636315216
3380486 145 18262808358970233905
34934 24 18191296290107825310
350125 39 18411980269588389784
4340502 62 17843976845089023345
5104073 3 18340194195183020578
6992083 37 18338241560598957994
7097593 13 17247501592193516418
7471813 234 17195147666909987390
90525 40 18411135810140127614
9709674 26 18050559647565863718

>  <PUBCHEM_SHAPE_MULTIPOLES>
436.92
7.03
3.05
1.09
3.49
0.42
0.37
-2.21
1.35
-0.65
-0.61
-0.79
0.31
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
972.78

>  <PUBCHEM_SHAPE_VOLUME>
229.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 689-Bufalin (9547215)
 OpenBabel04122607053D

 62 66  0  0  1  0  0  0  0  0999 V2000
   -0.1770   -3.2454   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    2.2218    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    0.0113    0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9477    1.6817   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.8369    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4267   -1.4695   -0.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6381    0.0666   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1617   -1.0473   -0.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0925    0.4664   -0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1521   -0.2322   -0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5270    0.7488   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.1553   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.1984    0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5438   -2.1563    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -1.5763    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -1.7532   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.0932    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    2.0059   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    0.3507    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.0029   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.0441   -2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    2.5774    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    1.8678    1.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1865    0.2779    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.5811   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -0.4368    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    2.0543   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8134    1.2479    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.8945   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    0.4576    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -0.0566   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    1.1737   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.6148   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.4621   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.7950   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    0.6811    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -3.2451    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.9408    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -0.7842    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -2.4644    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -2.2077    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -2.1840   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -1.9621    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.5503    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    2.5398   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    2.2465   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    0.0967    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -0.1150    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.6560   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.4528   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -2.6476   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    0.1898   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -1.0061   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    0.6406   -3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    3.6454    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    2.5041    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    2.2134    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -3.7319    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    2.1828   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -1.4266    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    3.1895    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    3.0344   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 58  1  0  0  0  0
  2 23  1  0  0  0  0
  2 61  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  6  0  0  0
  5 15  1  0  0  0  0
  6  7  1  6  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  6  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8  5  1  1  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  1  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13  8  1  6  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9547215

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
13 0.14
2 -0.68
23 0.28
24 -0.14
25 -0.15
26 -0.07
27 -0.14
28 0.71
3 -0.23
4 -0.57
5 0.28
58 0.4
59 0.15
60 0.15
61 0.4
62 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
5 5 8 13 15 17 rings
6 3 24 25 26 27 28 rings
6 5 6 7 8 11 12 rings
6 6 7 9 10 14 16 rings
6 9 10 18 19 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0091ADCF00000001

>  <PUBCHEM_MMFF94_ENERGY>
111.5675

>  <PUBCHEM_FEATURE_SELFOVERLAP>
51.012

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17560526213133108480
10692045 39 18263070059864474810
11089746 13 18343581824039767638
11578080 2 17630870776491844008
11796584 16 11602832272187515905
11961588 58 16917058997149675723
12166972 35 14548473362515553636
12403259 327 16009038318720160192
12403259 415 18340218452393423115
12422481 6 17749938982022720332
12633257 1 16226047824966588752
12670546 177 11959735983951357736
13140716 1 17393023055767676810
13224815 77 17532369966830062006
13402501 40 18412823607575863192
13533116 47 18335985250959037179
13544653 18 11602822423579326101
13583140 156 18340496658895091395
13692114 37 18186523237423966979
13965767 371 18115010996725741084
14178342 30 18044658839580366698
14251764 30 8358260345498052361
14739800 52 18263068964494846457
14955137 171 18048875200274587418
15183329 4 10592046835063929939
15238133 3 18041002864670667652
15664445 248 12535331420704345154
17349148 13 17386009511327354295
17492 54 15913046546957744809
193927 3 11169905070049914328
20157964 124 18273214175395391909
20197701 30 18408039607077018083
20715895 44 18272367538383250329
20775438 99 9942936929307216172
21033648 29 18336555991951517488
21421861 104 15502375651738938492
21452121 103 18335979796408398746
21475661 188 18409447020293673112
21792934 111 18041288656875819193
21859007 373 17170098267347875653
22149856 69 18191612829951792097
22950370 63 9151178666379748809
23227448 37 18200590414431184071
23559900 14 18114476569049077374
2838139 119 18340762633941524349
3472631 163 18131627910970490052
34797466 226 17775570819250014813
350125 39 18261396594518750092
4340502 62 18113340791297365001
465052 167 11458429015938085505
474 4 18114189605357207355
495365 180 18412265021514241002
5104073 3 18261119539353401385
513532 50 18201445753247827038
7808743 9 18119258508807359852
7970288 3 8718286636357939784
8509985 295 17530687601790270413
86090 222 12396574066554205768
960060 61 13901908907722438097

>  <PUBCHEM_SHAPE_MULTIPOLES>
552.75
12.2
2.79
1.61
11.69
0.18
-0.23
-9.1
2.13
-1.1
0.32
-1.21
0.03
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1193.873

>  <PUBCHEM_SHAPE_VOLUME>
299.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 688-Bryonolic acid (159970)
 OpenBabel04122607053D

 81 85  0  0  1  0  0  0  0  0999 V2000
   -6.8536    1.9217   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    2.9293    0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226    1.3673   -0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.0810    0.4330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3663   -1.3940    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7945   -0.4326    0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3681   -1.6490   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1414   -1.0448    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -2.3108   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.8141    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    0.4477    0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3319   -2.7655   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.1179    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.7853    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -0.3521   -0.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0027   -1.2023   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.1601    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    1.0913   -0.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0652    0.7195   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.1006   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -2.1827    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0139   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -1.8474   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.1645   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    1.9559    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -2.3229    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    1.5313   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8938    2.2951    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    0.0745    2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.0881   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -0.6282   -2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -0.6022    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    1.7952   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.7596    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.8239   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -3.2217   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    1.7583    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    0.3272    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -3.4878    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.3597   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    1.6974    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.5908    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.0398   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    2.0803    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.4097    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.8245   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -2.0722   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.2471   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.8375   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    1.7343   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.1801   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -3.0779    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -1.6690    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -3.1679    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -2.3590    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.4473   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -2.2295    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -0.6509   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    0.1045   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    2.2838   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    2.5588    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -2.7532    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -3.1356    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -1.6194    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.8782   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    2.1178    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    3.3724    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    0.2602    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.9752    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.6697    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    2.9205   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    2.5288   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    1.6119   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740   -1.7222   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -0.3060   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750   -0.3310   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -1.6577    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989   -0.0640    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3754   -0.5486   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789    1.6268   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183    3.3803    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 80  1  0  0  0  0
  2 33  1  0  0  0  0
  2 81  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  1  0  0  0
  6  4  1  6  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  6  1  1  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  6  0  0  0
 11 25  1  0  0  0  0
 11 29  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  6  0  0  0
 16 24  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 33  1  1  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  6  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
159970

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
13 -0.28
17 0.14
18 0.06
2 -0.65
20 0.14
27 0.28
3 -0.57
33 0.66
5 0.14
8 -0.28
80 0.4
81 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 33 anion
3 22 31 32 hydrophobe
6 11 15 22 25 27 28 rings
6 4 5 6 7 9 12 rings
6 4 5 8 10 13 17 rings
6 6 7 14 16 18 24 rings
6 8 11 13 15 20 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000270E200000001

>  <PUBCHEM_MMFF94_ENERGY>
148.8563

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.943

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342173341545203735
10675989 125 18338235934244827306
10692045 39 14418121890612770552
11135609 187 18342735251615918993
11763715 3 12822749296502089466
11961588 58 18335414669302294643
12236239 1 18408882915199575963
12422481 6 17386001801998267036
12788726 201 17417818296587284641
13150687 139 17846228804259155596
13690498 29 17701812413789471671
13782708 43 13254795724609989453
14068700 675 17913774912846467426
14394314 77 18413113840634689361
14528608 73 18342176652564088340
14767858 380 18130505318188374389
14790565 3 18196376922976103617
14931854 50 18059867177284207612
15082195 135 18201722898861047280
15183329 4 17632576037696484469
15289351 153 17846216679777982344
15475509 84 12901536936815751998
15799311 1 16200167486107743271
15961568 22 18186519899479997380
17349148 13 15770060523153676403
18222031 100 15482667978951536688
18335252 98 18336551616324439307
18608769 82 18266182906385278875
19319366 153 18411694387675261166
1979834 28 13551471432505276512
20511986 3 18411689998418267814
20715895 44 18408041836349589548
21033648 144 17968090898653003679
21033648 29 17240491312038841426
21033650 10 15410349762156543211
21298829 104 18335423469416614484
22393880 68 17917704759706547679
23522609 53 17488487259337882281
23559900 14 18059569251786123305
23569914 152 17197151655926962100
23569914 2 17172599758979913653
2838139 119 18188487948411039805
3004659 81 18341329990283445450
3117164 225 10737293454236765301
34797466 226 17917720101403653878
350125 39 18343305894583514235
3610482 184 16772699674627625745
3633792 109 18339643339572628392
3737641 26 10302997330865433804
4149490 64 18259705583916143851
44317340 157 18339367374907141577
465052 167 8862943892329180224
474 4 18186807997512035994
5104073 3 18113905931119956107
6036956 94 16749593755856709116
6669772 16 17416106507581428096
9981440 41 18335989778451089010

>  <PUBCHEM_SHAPE_MULTIPOLES>
661.52
16.03
2.87
1.59
3.41
0.11
0.05
-8.45
-5.5
-1.97
-0.07
0.7
0
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1409.351

>  <PUBCHEM_SHAPE_VOLUME>
362.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 687-Borreverine (442020)
 OpenBabel04122607053D

 76 82  0  0  1  0  0  0  0  0999 V2000
   -3.0722   -0.0969   -2.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -1.5837   -0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.6162    1.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    3.3796   -2.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.5067   -1.2059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5011   -0.3577   -0.8831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    0.7468    0.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2136    0.5201   -0.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    0.8510    0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7972   -0.1487   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.9554    1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.9791   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.6067   -3.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.9941    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.1213    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -2.5243   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    1.8827    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    1.4709    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    1.8895    2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    3.3233    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    0.5200   -2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -2.7746   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    0.3732   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -3.8551    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078    1.6122    3.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -4.1221   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.2362    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.8501    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -4.6572   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.1385   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -0.3248    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.5508    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    2.6426   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -1.0227    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.6254    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    4.8042   -2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.1596    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    1.4733   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.7688   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -1.0488   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.4608   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    1.6615   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.5557   -4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -1.8374    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    0.7334    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    2.8547    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    1.1555    3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.9300    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    2.0567    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    2.6678    3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    4.1382    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.3917    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    3.5320    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    1.5508   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.0629   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    0.5372   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -2.3638   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -0.9663    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -4.2769    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.0128    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    1.2803    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    2.6589    3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -4.7608   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -5.7064    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    0.7402   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.0038   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    0.1403   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -2.0203    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    2.7782   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    3.0401   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -1.0940    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -2.1624    3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    3.2310   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    5.3322   -3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    5.0024   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    5.2231   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  3 58  1  0  0  0  0
  4 33  1  0  0  0  0
  4 36  1  0  0  0  0
  4 73  1  0  0  0  0
  5  6  1  1  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  1  0  0  0
  7  8  1  6  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8  5  1  6  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  9  7  1  1  0  0  0
  9 14  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 45  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 29  2  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 64  1  0  0  0  0
 30 33  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 34  1  0  0  0  0
 31 67  1  0  0  0  0
 32 35  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 35  2  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442020

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.81
12 -0.14
13 0.27
14 -0.29
15 -0.33
16 0.1
17 0.14
18 -0.28
2 -0.87
21 0.27
22 -0.15
23 -0.18
24 -0.15
25 0.14
26 -0.15
28 -0.15
29 -0.15
3 0.03
30 0.18
31 -0.15
32 -0.15
33 0.27
34 -0.15
35 -0.15
36 0.27
4 -0.9
44 0.4
45 0.15
5 0.14
57 0.15
58 0.27
59 0.15
6 0.64
63 0.15
64 0.15
67 0.15
68 0.15
71 0.15
72 0.15
73 0.36
8 0.18
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 cation
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 11 19 20 hydrophobe
5 1 5 6 10 13 rings
5 2 5 6 12 16 rings
5 3 15 23 27 28 rings
5 5 6 7 8 9 rings
6 12 16 22 24 26 29 rings
6 27 28 31 32 34 35 rings
6 7 9 11 14 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006BEA400000001

>  <PUBCHEM_MMFF94_ENERGY>
117.6827

>  <PUBCHEM_FEATURE_SELFOVERLAP>
77.624

>  <PUBCHEM_SHAPE_FINGERPRINT>
11049842 53 17986417567054754366
11445158 3 18260559921836158765
11578080 2 17975665575363302389
12156800 1 17690050886172234859
12160290 23 17488764327272179185
12166972 35 18265308720834786692
12422481 6 17692519028063350498
12788726 201 17985000437905066135
13140716 1 17917987304663190673
13149001 5 17695303291809217543
133893 2 17691384340226060655
13583140 156 17385723577778691539
13726171 33 17626703661614312016
14028597 1 17987497248892662915
14932701 244 17262743455974557332
15361156 5 17489591143727336450
16090146 7 18412259540862178046
20600515 1 18059849606045407776
20691752 17 18123468276810884718
20739085 24 18050019796152418266
21033648 29 17906688679925985784
21033650 10 17274561887575989992
21987440 362 16336691414272910656
229495 10 17750239256308941733
3380486 77 18337093601639980348
469060 322 18341888533785245473
50150288 127 17693423122678155312
513202 73 17539123957733296370
57527452 28 17399736810931908003
57527573 199 17560803169930642866
59444896 2 16889811076680084183

>  <PUBCHEM_SHAPE_MULTIPOLES>
720.94
8.27
4.92
3.49
5.45
1.76
0.15
-2.04
-3.6
0.89
1.82
-0.96
-2.95
-4.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1599.861

>  <PUBCHEM_SHAPE_VOLUME>
386.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 686-Borrerine (182658)
 OpenBabel04122607053D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -1.9687    1.8571    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -1.0430   -0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    0.4505   -0.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1993    0.1767   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    1.1183    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    2.5529    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    2.8294   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.4451    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -0.9099   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -0.5322    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    2.2742   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.8506    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -1.8787   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -1.7296    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.1088    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.4519   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -2.6634    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -2.2375   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    0.3901   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    2.8077    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    3.1866   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    3.8471   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    2.8082   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -1.9179   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -0.2379    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.6266    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    2.2688   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    3.2858    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.8942    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -2.9247   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257    0.1991    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.1803   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -2.2500    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -2.8459    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -3.6209    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -3.2145   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -2.3667   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -1.5996   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
182658

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
3
11
9
4
5
6
8
1
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.81
10 -0.29
11 0.27
12 -0.15
13 -0.15
14 -0.28
15 -0.15
16 -0.15
17 0.14
18 0.14
2 0.03
24 0.27
25 0.15
29 0.15
3 0.59
30 0.15
31 0.15
32 0.15
4 -0.33
5 -0.18
6 0.18
7 0.27
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 2 cation
1 2 donor
3 14 17 18 hydrophobe
5 2 4 5 8 9 rings
6 1 3 4 5 6 7 rings
6 8 9 12 13 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002C98200000002

>  <PUBCHEM_MMFF94_ENERGY>
36.6801

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.696

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340482262618375888
10616163 171 18411420566429927142
10967382 1 18123469371747294388
11132069 177 18339356371158991248
11578080 2 17201897432039226833
11680986 33 18341319085229904465
12032990 46 18411141355090658066
12553582 1 18268431419725854950
13140716 1 18339641144564765504
13214271 11 18342450422643932508
13760787 19 18115594738547432934
138480 1 16032110062980244593
14115302 16 18190188896751299108
14178342 30 18335409124457213770
14223421 5 18413666928878039880
14787075 74 18043252555612907122
14790565 3 17183634732554153205
15042514 8 18337114449680097651
15196674 1 18411136918679312320
15475509 84 18057629696923156369
16945 1 18195523920510958692
17357779 13 18265033890525917439
19141452 34 18272093803401694075
19591789 44 16750728451586696996
20645477 70 17831564741664261599
21267235 1 18410865347174876502
21501502 16 18408328795540685636
221490 88 18412267216638181138
2334 1 18411699902401745286
23402539 116 18187641393377420122
23557571 272 18271252638103540766
23559900 14 18268425725448286410
2748010 2 18342452625761636836
3091708 16 8990569699896411977
3312278 4 18339080389376704904
335352 9 18051130298585323494
3421961 26 18049167966878055363
34934 24 18336541608105828705
352729 6 18198341749674638614
5104073 3 18340762664100884474
54173680 148 18337955588665004865
69090 78 18194116322447621357
81228 2 18335975420327607305
8809292 202 18265897964678233496
9709674 26 18198623229199777670

>  <PUBCHEM_SHAPE_MULTIPOLES>
360.47
7.33
3.31
0.8
3.1
0.86
-0.04
-4.06
0.71
-2.98
-0.06
-0.49
-0.32
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
775.365

>  <PUBCHEM_SHAPE_VOLUME>
199

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 685-Borreriagenin (44583980)
 OpenBabel04122607053D

 29 30  0  0  1  0  0  0  0  0999 V2000
    1.5918   -1.8871   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    2.1959   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.1884    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -0.8235    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.4091    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    0.0045   -0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1431    0.4029   -0.6207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3313   -1.5157   -0.8099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3930    0.4361    0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6110   -0.7432    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.7992    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.7896    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    1.7905   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.6374   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -0.6883    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.3136   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.3508   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -2.0203   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.6136    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -2.7517    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    2.5205   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.8176    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.4223   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.3725   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.0898    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.6421    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    3.0838    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.5132    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -0.3732    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  1  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  6  0  0  0
  8  6  1  6  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9  6  1  6  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44583980

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
11
15
9
8
17
16
14
2
7
6
4
12
13
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.28
11 -0.29
12 0.66
13 0.28
14 0.28
15 0.42
2 -0.68
20 0.15
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.57
5 -0.68
7 0.14
8 0.42
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
5 1 6 8 9 12 rings
5 6 7 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
02A84C2C00000001

>  <PUBCHEM_MMFF94_ENERGY>
27.4048

>  <PUBCHEM_FEATURE_SELFOVERLAP>
46.134

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337952294646836301
11132069 177 18198345254447131801
11471102 22 18336838523495425290
12251169 10 18408317804830106138
12382932 28 18119817055954611243
12423570 1 11567579274573047863
12696612 119 18409172082293616420
13140716 1 18337391672455225186
14648413 74 18338517417774510112
15076042 46 18408323297760695320
15219456 202 18408037416379810021
15775835 57 18129384976196092096
16945 1 18411700976075374414
17804303 29 18335426703563423974
17841504 4 18335419015624698826
17990270 104 18338520711998601918
19973954 147 18339083674826226229
20511035 2 18411131416388635876
21501502 16 18336273353202186773
21524375 3 18058169599564731166
2334 1 18409452492008083701
23388829 49 17620754324571148103
23402539 116 18410564077448207911
23419403 2 13423901368622617198
2748010 2 18408887304366002453
5084963 1 18131631162260849891
53812653 166 18193556657859072050
7364860 26 18343309171448232726

>  <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.93
2.31
0.88
0.99
0.78
0.01
0.78
-1.41
-0.38
0.01
-0.01
-0.06
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.958

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 684-Epifriedelanol (119242)
 OpenBabel04122607053D

 83 87  0  0  1  0  0  0  0  0999 V2000
    6.6815    1.3473    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.0051   -0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5148    0.3185    0.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8232   -0.8087   -0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4662    0.4486   -0.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0667    0.1340   -0.1897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9065    0.6346   -0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6926   -1.1972    0.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144    1.5106   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.6209   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5973    1.7000   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.1849    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -2.0656   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -2.0810    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -1.8857    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    1.4003    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -1.4109   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.7032    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.3706    0.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6470    1.9257   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -0.8496    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.3383   -2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    1.2792    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.0078    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055   -2.0932   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    1.1323    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4080   -0.9105   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    1.9899   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -1.2010    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    2.5050    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288    1.3252   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.6302    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.0743   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.7927    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    2.4509   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    1.4062   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    2.5481   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    2.0141    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.3144    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -3.1268    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.3113   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -2.9439    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.1004    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.7438    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.8438    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -2.7888    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    1.6691    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    2.2521   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.6031   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -2.2566   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -1.7252   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1679    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.5461    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.7672    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.7285    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    2.7880   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    2.0742   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.3125    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.7687    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.8486   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -0.6911   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.8075   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.6234    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    0.2341    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.7955   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.5140   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -2.7175   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    1.4999    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -0.0723   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -1.7843   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.1542   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    1.6794   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.0327    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424   -0.8310   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   -1.1671    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.2562    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077    3.4414    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594    2.4868    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    2.5303    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    2.2638   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    0.5107   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168    1.2554   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    0.8962    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 83  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  6  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  2  1  6  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  4  1  1  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  1  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7  5  1  6  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  6  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10  7  1  6  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 23  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 10  1  6  0  0  0
 19 29  1  0  0  0  0
 19 55  1  0  0  0  0
 20 28  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 19  1  6  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119242

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
26 0.28
83 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 23 30 31 hydrophobe
6 2 3 4 5 9 11 rings
6 2 3 6 8 12 14 rings
6 4 5 7 10 13 15 rings
6 6 8 16 21 23 24 rings
6 7 10 19 20 26 28 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001D1CA00000001

>  <PUBCHEM_MMFF94_ENERGY>
178.5685

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187087294729454641
10319926 262 17967822660254082115
10366900 7 13470687048710582319
10675989 125 17112125245600975725
10906281 52 18114196249661110310
11045977 3 18413388748383760544
11578080 2 17559379448032471225
12236239 1 18271804644232709590
12422481 6 17894348869453742965
12596602 18 18342172297868404690
12616971 3 16660366990922561078
12633257 1 16950567713454590502
12788726 201 18264204699792465561
13140716 1 18335139834408203548
13224815 77 18201445799928237190
13533116 47 18270402668471297974
13583140 156 18271525411418493801
13782708 43 12540695924708366849
13811026 1 18408881837225776333
13911987 19 16774078488099725745
14341114 176 18408322190492544042
14347332 77 9295297118325041385
14790565 3 17757846893521527700
14856354 85 14562820945644144395
15021287 119 16587746438731791157
15082195 135 10447347883708078610
15142383 8 16081359722470786183
15183329 4 18040998440627077175
15196674 1 18409169934583251486
15238133 3 18186812365356425004
15788980 27 18261117382921167311
15840311 113 18196380221822742769
17349148 13 17821738250962827366
17980427 23 18335139829897024173
1813 80 16732996313937853103
20511986 3 18340193150783533707
20715895 44 18336264531597966473
21033648 144 18409725132796067261
21033648 29 18059563720052609138
21130935 74 18409165511189657882
21236236 1 18409727396322881471
21279426 13 18336268955166160431
21421861 104 17822281337241384850
21859007 373 17314494955822112333
22149856 69 18198369350073785547
23402539 116 18410007745611985311
23522609 53 14780412023968232599
23559900 14 18267041495616153198
23569943 247 16661753376527715482
2838139 119 17989199335383138881
3004659 81 17822018609817779492
32027 91 17558287443976660119
335352 9 18334579014257505534
3383291 50 17895482530936851971
34797466 226 17489593359128588629
34934 24 18411134736171482591
350125 39 18408042892969469236
3633792 109 18339636725481702781
3680242 22 18113900412197646378
392239 28 18272938249221126640
4073 2 18113624525263700554
4093350 32 17489032560742864191
4340502 62 18409169891628206315
465052 167 12324246048811224016
5104073 3 18333452053446177312
59755656 215 18262522481330038406
6004065 56 18271800272594409789
6086070 43 17560788978831500641
7226269 152 18343302544345610153
7495541 125 11097854116279131678
9981440 41 18335428958959721579

>  <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.48
2.51
1.5
1.94
0.07
0.34
-5.22
-4.26
-0.81
-0.12
0.28
0
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1325.766

>  <PUBCHEM_SHAPE_VOLUME>
352.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 683-Borneol (64685)
 OpenBabel04122607053D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.5806   -0.3364   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.6919    0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -0.0345   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    1.3596   -0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2656   -0.3099   -0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4204    0.1536    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    1.1229   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.5703    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -2.1805    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -0.5519   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.1013    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    2.1787   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.9705   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.1795    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.1188    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.8618   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    1.1760   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    2.2753    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.9535    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.4169    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.5364    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.7545   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.0764   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.5754   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.5679   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.5421    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.2121    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -1.1239    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.2482    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64685

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000FCAD00000003

>  <PUBCHEM_MMFF94_ENERGY>
54.8504

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16836028013697246501
12423570 1 10506537089036113465
13024252 1 14418145036301986128
137420 1 13227668337374176065
16945 1 17915999391544488108
21040471 1 17971462155479313117
241688 4 17842861944007304080
29004967 10 17418088845014115358
369184 2 18338784633781278768
5084963 1 17766520867389597477
68250623 7 15032210082386118548

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.16
1.66
1.5
0.11
0.34
0.03
0.27
0.36
-0.15
-0.31
0.16
-0.15
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.071

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 682-beta-longipinene (25203064)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.5067   -1.1522   -0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3872    0.7843    0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2706   -0.2855    1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6260    0.2257   -0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8974    0.7987   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -2.1760   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.1885    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.7943   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.4553   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.0576    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -1.9788   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.7866   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    2.0252   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.9871    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    0.9729   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.8055    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.7315    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.2394   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.3752   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -3.1371    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.7921    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.6605    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.4246   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.4327   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    2.1141    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.9078    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.4456    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -2.7913    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.4384   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.7901    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -2.5683   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.9592   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    1.9723   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    2.0943   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.9029    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.0610    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.1603    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    0.7419   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    1.3567   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  1  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25203064

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
15 -0.3
38 0.15
39 0.15
4 0.12
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 13 14 hydrophobe
7 1 2 3 4 7 8 10 rings
8 1 2 3 4 5 6 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0180917800000001

>  <PUBCHEM_MMFF94_ENERGY>
58.7573

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.457

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17967812726063122679
12423570 1 11823158038046091387
12524768 44 18113625594241116964
13024252 1 15648442558320692713
13299463 15 18127410270265537815
13380535 239 18268160926974998631
13380536 237 18411127052395992219
13571099 52 18042104531865357532
14181834 199 18199735960852863686
144361 1 18333729143266650286
14614273 12 18194120956495469492
14761567 1 18060413659594108971
14817 1 16188961417836341187
15557651 10 17242449417445757559
15852999 172 18198034006862678738
15881359 60 18188492500833488203
16945 1 18338239236958399390
18186145 218 18270677563410229957
20082192 1 18335988669958681152
20511035 2 18343582932479251806
20653085 51 18260264135996555029
21296965 12 18113899424233998005
21501502 16 18410581716114001318
21947302 44 18261386685528077085
22344851 262 18192403403637843740
2334 1 18340772657973050574
23559900 14 18129685070963956972
25 1 17465663386399006917
2748010 2 18340774822626050846
3060560 45 17901918899979449629
369184 2 17489314121640032576
5084963 1 18269002040801752262
528886 8 18268995288833503707
63268167 104 18056200176454604386
68419 9 16988004864788888977
77492 1 17416963924607761925
8030462 33 17775570857377381460
81228 2 17764594613254569922

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.94
2.12
1.47
0.22
0.83
-0.29
-1.36
0.44
0.53
0.43
-0.55
-0.44
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.117

>  <PUBCHEM_SHAPE_VOLUME>
175

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 681-biyclogermacrene (5315347)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -2.5694    0.2303    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.7601   -0.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2880    0.7439   -0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7416    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.3458    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.4307   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.2476    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -2.4583    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.7129   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -1.5538   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.6799    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.3388    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    2.0892   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.8424    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -1.4631   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.2438   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.2292   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -2.5114    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.2959    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.3397    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.3879    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.1980    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.3471   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.3174   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    1.4236   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.0551    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -2.9813   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -3.2411    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    2.5188    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.8126    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.2729    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.3276   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    1.9671   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.4872   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    3.1413   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.0106    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -1.0316   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.4643   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -0.8644   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5315347

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.28
11 0.14
12 0.14
13 0.14
14 -0.29
15 0.14
16 0.1
17 0.1
2 -0.19
26 0.15
3 -0.06
36 0.15
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00511B1300000001

>  <PUBCHEM_MMFF94_ENERGY>
43.0463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18114474352888072474
11132069 177 18341314653118333250
12011746 2 18337380570296463686
12382932 28 18339635749848672840
12524768 44 18341048519163767671
12696612 119 18261673765537303178
13172582 1 18335132102981748248
13380535 76 18268981141216596307
14181834 199 18411408518771972165
14251717 144 18340473513738092231
14817 1 12073617600218988476
15775835 57 18270110348285258184
15852999 172 18197194035676352745
15881359 60 17761440999252383660
16945 1 18271240500193795587
18219364 16 18335706026866891235
18981168 100 17913800406833099755
20201158 50 18337664235284599531
20511035 2 18194672903069752050
20645476 183 17897730005132205220
21501502 16 18190461764866515363
22721475 48 18339362937963279752
2334 1 18193559093295608339
23419403 2 15945918440003713022
2748010 2 18337398252429193607
42630746 31 18412537726663482159
528862 383 18335134306410760281
63268167 104 18343014463339562579
7364860 26 18060420205166492116
7832392 63 17699290962848271017
81228 2 17612029278724006848

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.66
2.46
1.33
2.92
0.44
-0.14
-0.78
0.36
-1.36
-0.36
-0.24
-0.18
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
621.413

>  <PUBCHEM_SHAPE_VOLUME>
182.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 680-Bisabolol oxide B (117301)
 OpenBabel04122607053D

 43 44  0  0  1  0  0  0  0  0999 V2000
    1.0901   -0.1635   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.5451   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.8570   -0.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2674    0.3213   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4119    1.1651    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.3846    0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8761    0.8251    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -1.0109    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.3456   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.5988   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.0744   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -1.5765   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.7750    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.5425    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.8304   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -0.7319    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730   -1.0694    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.1220   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.5466    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.2080    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.2794    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.6699    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    0.6114    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.9082    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.7581   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.1797   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    1.7700    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.9413   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.3735   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.8391   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -2.3755    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.0360   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.4902    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -1.9766   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -2.7392   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.7102   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    0.1949    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.9318    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -1.5473    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.3917   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -1.6797   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156   -0.2652    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -1.6893    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117301

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
53
42
61
39
57
46
60
28
55
32
58
40
49
34
20
48
24
41
65
59
52
45
6
51
12
54
29
63
11
26
56
23
50
7
19
47
8
64
36
22
62
27
31
18
33
25
13
17
14
16
3
1
9
44
43
21
5
37
35
38
10
15
30
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
12 0.14
13 -0.29
14 -0.28
17 0.14
2 -0.68
3 0.28
33 0.15
40 0.4
6 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 10 15 16 hydrophobe
5 1 3 5 6 7 rings
6 4 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001CA3500000004

>  <PUBCHEM_MMFF94_ENERGY>
41.8364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18201432558512285432
10465860 71 18113627771841978284
10646746 165 9583519819438650034
11132069 177 18339920424702554218
11578080 2 16734360816769529596
12032990 46 18343303634749935407
12236239 1 17022618654545913938
12251169 10 17203603817559772131
124424 183 17775562014292907217
12507560 40 18202273732368731521
12596602 18 15267052674961218974
12892183 10 17203608151192336698
13288520 33 18408886222303086959
13581323 91 18272651255474995685
13675066 3 17632571626269270921
13690532 89 18333168380005438031
14115302 16 18334583476997609543
14252887 29 17060623278740398334
14993402 34 17675923201168351937
15342816 4 18186239507082529302
15375462 478 16200434667332793105
15653759 3 18202842158368200521
16752209 62 17822836620815065821
16945 1 18271797986917310800
17804303 29 18342176665776115705
17834072 33 18335703892009656213
17834074 16 18341894056516835614
1813 80 18187087238841924516
18186145 218 13623534519779936652
18785283 64 17986093322646510968
19141452 34 18202561809095382311
193927 3 18188220887576793715
19422 9 18186522077043584000
19862831 5 16226046669514910282
200 152 15574991741279457016
20281407 28 18343023276623048746
20281475 54 18340773637172593130
20645477 70 18411136960885563687
20671657 53 17967249810374552773
20871999 31 17967529047857801645
21267235 1 18334866008272758187
22854114 59 17346875650173568778
231179 274 9367352522114121811
23184049 59 16056876927236049568
23402539 116 17531520989102467468
23402655 69 12324230664412514155
23557571 272 18334852784738366780
23559900 14 18199187296198026190
3060560 45 13334733523026847786
3286 77 17846215605318265289
42 15 18272652363824536419
4325135 7 18261109708242020196
474 4 16662065831272706780
5104073 3 18410576206124583593
633830 44 14924515117547680444
69090 78 17917704738891386735
7364860 26 18193840568156696813
74978 22 17896040008895409683
83771 10 18408884035879838257

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.98
1.77
1.1
3.28
0.1
-0.1
-4.34
-0.41
0.12
0.33
-0.93
0.23
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
692.389

>  <PUBCHEM_SHAPE_VOLUME>
196.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 679_CID_8343
 OpenBabel04122607053D

 66 66  0  0  1  0  0  0  0  0999 V2000
    1.0173    0.5979    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085   -1.4410   -3.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -1.2651    1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.8934   -1.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    2.3390   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2531   -0.0314   -5.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1758    3.0367   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.3674   -4.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    2.7683   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.1845   -6.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    2.6544   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.1625   -4.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    0.8140   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.9756   -4.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    3.5798   -3.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    3.3862   -5.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    2.6050   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403   -1.0169   -7.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    5.0260   -3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807    4.1278   -5.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -0.2386    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -1.1430   -2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.4704   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    0.0476   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    1.6325    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.8176   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    2.4603    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    2.0422   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    2.7543    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.4452   -5.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    4.1144   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    2.7979   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.9104   -5.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.2078   -3.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.8392   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    2.2386   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    0.6938   -7.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    0.8770   -6.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    2.6961   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.6170   -2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    2.5509   -3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    1.5155   -4.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.3126   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    0.3434   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -0.5863   -4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540   -1.9021   -4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    3.2463   -4.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    3.5012   -3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841    4.0848   -4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    3.0997   -6.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    3.0165   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    3.1559   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    1.5565   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -1.7176   -7.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -0.6666   -8.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -1.5324   -7.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    5.1067   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    5.6103   -4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    5.4831   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    4.3949   -5.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    5.0508   -6.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    3.5284   -6.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.9428    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    0.5100   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    3.4265    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    2.6831   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
8343

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
394

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BJQHLKABXJIVAM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.4

>  <PUBCHEM_EXACT_MASS>
390.27700969

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27700969

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  9  3
6  10  3

$$$$
NMPC 678-Biochanin (5280373)
 OpenBabel04122607053D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.5524    2.0354   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -2.6771    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.8226    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -0.1973    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871    0.6295   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.3391   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.4943    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    0.9977   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.6620    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.3127    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -1.3558   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    1.7227   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    1.3257   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.2342    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.2192   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -1.0253   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3125   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.0629    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.0477   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.0304    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -0.2851   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    2.6355    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    2.3672   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.3044    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    0.2774   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -1.8163   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    0.0027    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.0173   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7878    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6083   -0.1917   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    0.6415   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -1.1637   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -0.4163   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280373

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.03
11 0.08
12 -0.07
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.45
4 -0.36
5 -0.53
6 0.09
7 -0.01
8 0.08
9 0.47

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
6 1 6 7 8 9 12 rings
6 10 14 15 18 19 20 rings
6 6 8 11 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
12

>  <PUBCHEM_CONFORMER_ID>
0050927500000001

>  <PUBCHEM_MMFF94_ENERGY>
74.5475

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846483860860172098
10062212 137 18260264196310765307
11045977 3 18131345340877475856
11315181 36 17846502547271392112
11524674 6 17060617793782669918
11646440 116 18130797772045785249
11796584 16 18342742918950401486
11963148 33 18335414716743354627
12011746 2 18341606006467245837
12107183 9 17029355182017177344
12236239 1 17676206866615391232
12390115 104 18128542561685811905
12403259 415 18272641334037777840
12403814 3 17385719176144179677
12788726 201 18187642449296368912
13140716 1 18266740362974840601
13288520 33 18412265038398659213
13533116 47 18058446517555319106
13760787 19 17894628162413032651
13862211 1 18410570730363105143
14386348 63 17918277554131095974
15042514 8 18265898137210797963
15196674 1 18338516464481609489
15788980 27 18187366540665266976
15880784 105 16630236013119525783
16988056 13 14800635011090470348
17804303 29 18340484560372995441
17834072 33 18040999553382432868
18681886 176 18334858363964012364
19141452 34 17703788163042942375
19489759 90 17988924461907961385
200 152 16515399660134726700
20279233 1 17775290468916380238
20681677 155 18186801404737159058
21033648 29 17060043822832085200
21267235 1 18337113466639287803
21641784 216 14490759984442196966
2215653 11 17917711284073113422
2297311 6 18342463633857989180
23035841 295 18335701624630764802
23175994 123 17203610401882027968
23402539 116 18412821404114397094
23557571 272 18202006486782325948
23559900 14 18342735264970247560
26918003 58 16559032705182879122
3004659 81 18261114084639680164
335352 9 18410291424418615453
34797466 226 18272943739197146212
3545911 37 18411982442388004991
474 4 16951699188920528684
5104073 3 18338518663272874257
5385378 56 18268720411828938827
542803 24 17603303756546225140
59755656 215 18341615876160076814
67856867 119 18116438222985774908
7495541 125 18131068264680538136

>  <PUBCHEM_SHAPE_MULTIPOLES>
402.82
13.05
1.64
0.95
8.01
0.42
-0.11
0.75
1.48
-2.1
0.02
1.28
-0.03
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
895.778

>  <PUBCHEM_SHAPE_VOLUME>
214.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 677-bicyclosesquiphellandrene (521496)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.3589   -0.9853    0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2270    0.7719   -0.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4892   -2.1079   -0.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1889    0.3466   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.3798   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -1.6655   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -1.4144    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    1.3269    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -0.2394    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    1.1357   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -3.4029    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.8475   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    1.7197    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.5174    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    1.5295   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.8355    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.5723   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.3375   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509   -0.1207   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.5860   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -2.4528   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -1.5316    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.1679    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.8857   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.5699    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.1651    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.5964    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    2.0557   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.8349    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -4.1571    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -3.2275    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    0.8458    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    2.2928    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    2.3432   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    2.2236    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    2.9865    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    3.2847    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530    1.3128   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    2.3187   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  6  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521496

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
5
8
15
2
6
12
13
3
7
11
10
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.15
12 -0.14
15 -0.3
2 0.14
28 0.15
38 0.15
39 0.15
4 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 8 13 14 hydrophobe
6 1 2 3 4 5 6 rings
6 1 4 7 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F51800000001

>  <PUBCHEM_MMFF94_ENERGY>
26.9303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409445847630178399
12326174 3 17988364771592040324
12423570 1 17829913253175450608
12654215 9 18337670793752434020
12716301 132 18265047119051738064
13140716 1 18409174281137777499
13380535 76 18269550697082738150
13464514 151 18270401572806432896
14617773 55 17260472465987783322
14761567 1 18048338663910360102
14790565 3 12936730714667138090
14817 1 11059454484443854326
15001771 113 17256252544755690134
15219456 202 18410296916853559621
15279308 132 18337682991802400470
15490181 7 18411419557044034247
15852999 172 17823391899719591375
16945 1 17972333818928668543
18186145 218 18272384060948241060
19049666 15 18264209106502770233
20511035 2 18261399948397993918
20645477 70 18129372723055401757
20871998 184 17903925796093768251
21029758 11 17760920745410869191
21041028 32 17330852222841324777
21501502 16 18411129264304013255
21524375 3 18198623430910200950
21947302 44 18342736295282168621
220403 375 18055055808209462112
2334 1 18337680818153420279
23402539 116 17837483425230129087
23419403 2 16764849286348909844
23493267 7 17168445812343703152
23526113 38 18198637540146670758
25 1 18272940435502040836
2748010 2 18335434486007228199
2803657 2 17621613712972043608
305870 269 18335975432732292330
495365 180 18268128891346817413
5255222 1 18262806159624627511
53812653 166 18409172073487455940
7364860 26 18267016163745832467
81228 2 17474660028228280915

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.55
3.16
1.05
2.02
1.85
-0.01
-2.73
-0.3
-1.25
0.81
-0.14
-0.18
1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.018

>  <PUBCHEM_SHAPE_VOLUME>
176.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 676-Bicycloelemene (56842786)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.9631    0.5295   -0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3268    0.2606   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.7738   -0.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2360    0.6100    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1452   -2.0538   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.7796    0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1220   -1.8618    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    1.0131   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.0110    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    1.7355   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.7465    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.1660   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.8319    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7542   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -1.3645   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    1.2289   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -0.9252   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    0.8910    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -2.6271   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -2.6686    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -1.6807    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.8307    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    1.1500   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.4812   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    2.0095   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.9245    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.0161    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    0.8034    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.4848    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.0058    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.7231    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -1.2932   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    3.3084    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    2.4333    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.6110    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    2.5728   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.0233   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.6405   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -1.2740    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  6  0  0  0
  4  1  1  6  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
56842786

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.28
12 -0.29
13 0.14
14 -0.3
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.23
5 0.09
6 0.14
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
3 2 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
03635A2200000001

>  <PUBCHEM_MMFF94_ENERGY>
57.5643

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18194415397973230534
104564 63 17692818090250044952
12423570 1 8254806007812697739
12524768 44 18336824302964047279
12654903 92 18201154360527127727
13132413 78 18115288017673737840
13172582 1 18337379440287723482
13380535 21 18193575568742475247
13380536 237 18196086866042779678
13380536 305 18409446955984733943
14181834 199 18265588009720843556
14614273 12 17906725152882786717
14648413 74 18341895246269957046
14817 1 15099409063648522548
14993402 34 18269835320244278607
15219459 52 18342740702108421231
15490181 8 17900820766667215092
15775835 57 18265331883757307693
15852999 172 17759771003976744076
16945 1 17969224434626498315
18981168 100 18058458779528051115
19765921 60 17677632963440833534
20082192 1 18341603862888246483
20233049 118 18043810887959540340
20511035 2 18040992947332263469
207724 885 18200884963051246127
21041028 32 18125745429452268049
21501502 16 18194410106631790974
21524375 3 17905600352292776232
22344851 262 17702076188751702278
22344851 341 18115314513158214458
22802520 49 18122359131169893750
2334 1 18263357169658617159
23402539 116 18196085543757784038
23419403 2 15523585260502310447
23493267 7 17389676188947252499
2748010 2 18261107534508416703
3060560 45 18125419952909929143
3250762 1 18194410115301015562
353137 74 17974860475517443606
4369600 1 18264767666772670806
5084963 1 18060415777377034735
5255222 1 18193853758027194781
528886 8 18340209574722779230
54276843 12 18198639734468776715
568465 68 17969523548796712371
63268167 104 18412833494531893401
7364860 26 18200869690231924636
74978 22 18343018904441235111
81228 2 17689153409679078728

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.1
2.52
1.35
1.72
0.94
-0.3
0.2
0.57
-1.29
-0.13
-0.27
0.01
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.957

>  <PUBCHEM_SHAPE_VOLUME>
181.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 675-Bicyclo3.1.1heptanes,2,6,6-trimethyl (10129)
 OpenBabel04122607053D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -1.1870    0.2283   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.9056    0.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7581   -0.9863    0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1854    0.0878    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    0.4545   -0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2988   -1.8401   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -1.0454   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    0.0163   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    0.8935    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    1.2859   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.9938    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -1.5896    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.5300    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.2121    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.6407   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -2.2229   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -2.7287    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.1716    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.4696   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.4784   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.5983   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.9747   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    0.2608    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.1099    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.8501   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.9656   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    2.3466   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.1982    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10129

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000279100000001

>  <PUBCHEM_MMFF94_ENERGY>
36.0541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17750524046841746583
13024252 1 14491575993214023948
137420 1 12707214581449318467
15557651 10 17096660806947664791
16945 1 18125168125707125915
18185500 45 17915733172144043342
20653085 51 17916883390303655664
21040471 1 18337117851162379096
23211744 25 17701800288552682555
23211744 41 17530958073002557861
23235685 24 18335139808274727732
241688 4 17186728208349414042
2748010 2 18337407014136025782
29004967 10 18120659024189882019
369184 2 18199757019082758144
5084963 1 16806176431906284119
528886 8 18411696577954704864
68250623 7 18200884976336918791

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.7
1.52
1.27
0.38
0.46
0.08
-1.17
0.33
0.46
-0.04
-0.45
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.377

>  <PUBCHEM_SHAPE_VOLUME>
121.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 674-Bicyclo[5.1.0]octane, 8-(1-methylethylidene)- (535068)
 OpenBabel04122607053D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.0450    0.7850   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0451   -0.7833   -0.7714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0542    0.0003   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.5433    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -1.5435    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    1.2973    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.2967   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -0.0004    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.0004    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.2740    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    1.2724    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    1.2767   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.2730   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.6116    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.3164    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -1.3189    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -2.6115    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    1.3165   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    2.1262    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.1266    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -1.3134   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -0.0016    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.0002    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -1.3165   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -1.3126    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -2.1653    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    1.3156    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    1.3090   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    2.1643    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  6  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
535068

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.16
10 0.14
11 0.14
12 0.1
13 0.1
2 -0.16
3 -0.08
4 0.09
5 0.09
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 9 10 11 hydrophobe
7 1 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00082A1C00000001

>  <PUBCHEM_MMFF94_ENERGY>
20.2459

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340764931163276857
12251169 10 18410853231398850962
12382932 28 18264770029036215458
12932764 1 18410301306462941572
14325111 11 18411418388691370036
15076042 46 18341331089557391096
15775835 57 18341901800305713433
16945 1 18410578387577325743
17804303 29 18266183833702218390
17834069 15 18409730616820307754
20528008 55 18412257354786595097
20653085 51 10879720917559559526
20871998 184 18200881789329020503
21501502 16 18412823594853640270
22445834 79 18115020793103402322
23402539 116 18201146694738290319
23552423 10 18187087294919059822
2748010 2 18049176470870674535
29004967 10 15357694210299484038
369184 2 18411978065858385413
5084963 1 18339082588167897240
75552 356 18336830887143585163

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.81
1.76
0.81
1.68
0
0.05
0
-1.15
-0.21
-0.12
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.705

>  <PUBCHEM_SHAPE_VOLUME>
133.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 673_CID_22833308
 OpenBabel04122607053D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -1.2177    0.0114    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.0747    0.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5970    1.0313    0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8904   -0.0524   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.3084    0.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9120    1.2727    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -0.0237   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.0106    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    0.0636    2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -2.4827   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.0069    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    1.9678   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.0740   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.0635   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.5802    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.6713    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.0357   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    0.0007    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.0442   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.8658    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    0.9066    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.0091    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.0793    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    0.9628    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.8081    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -2.6525   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -3.4013   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -2.3079   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
22833308

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,5S)-2,6,6-trimethylnorpinane

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,5<I>S</I>)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_NAME>
(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,5S)-2,6,6-trimethylnorpinane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XOKSLPVRUOBDEW-XHNCKOQMSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
138.140850574

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2CC1C2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H]2C[C@H]1C2(C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.140850574

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  11  6
3  12  6
5  10  5

$$$$
NMPC 672-beta-Himachalene (11586487)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.4117   -1.5939    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.3810   -0.6532 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9257   -1.8027   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.0141   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -0.6512    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.9398    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.4436   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.5651   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.4986   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.4231    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.9341   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.2564    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.2172   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    2.8351    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    0.0132   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.4649   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.0799   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.6711    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -1.0152    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.3789    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    2.5449    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.6301   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.2745   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.1446   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -1.2477   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.3959    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.5076    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -2.2615    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -3.7875    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -3.0931   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.9708    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    2.0267    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    0.7966    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    3.2665   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.7953    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    3.5380    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -0.7862   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    0.9309   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.2549    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  6  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11586487

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 10 11 hydrophobe
6 2 4 6 9 12 13 rings
7 1 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00B0CBB700000001

>  <PUBCHEM_MMFF94_ENERGY>
38.3488

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411418427308970668
11471102 20 18409442553775221941
11680986 33 18264212581157205898
12423570 1 9836509147023356455
12491281 212 18341063963897591874
13140716 1 18193832867564626210
13380535 76 18267864076495519836
14251711 518 17470169158931409595
14251717 144 18409726236312388079
14817 1 14977146428318644376
15775835 57 18260551146932727460
16945 1 18412549803299089652
18186145 218 18411419557101965925
193761 8 18050567636262965294
20511035 2 18117005592169808430
20559304 39 18341332197490154868
20645476 183 17897740978662954932
20645477 70 18408597046977496559
21501502 16 18048589614923698086
21524375 3 18333732454844574164
22112679 90 18051119294562801162
22344851 341 18043798999484985146
2334 1 17906735061330010628
23388829 49 18270110198177596133
23402539 116 18198888250368033686
23419403 2 14817923985053148772
23559900 14 18197794378760486956
241688 4 17978510832588534842
25 1 18335702779576320220
2748010 2 17978521054605541428
2897 32 18411140199459638452
34934 24 17905043651384797873
528862 383 18333723611528043147
528886 8 18412821382650317586
63268167 104 18336829701674738612
7364860 26 18342172245838186093
7832392 63 17910117910616469889
81228 2 17324363390228899467

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.42
2.89
0.99
2.61
0.15
0.28
-0.89
-0.55
-1.31
0.29
0.08
0.22
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.866

>  <PUBCHEM_SHAPE_VOLUME>
177.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 671-beta-Gurjunene (6450812)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.9384    0.1967   -0.5409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2675   -0.3181   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -1.2516   -0.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0579    0.7222    0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4917    0.1599    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5765   -2.3058    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -1.3541    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4762    0.0799   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.4645    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -2.3099   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    2.1820    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    0.8357   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    2.2840   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -1.6840    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    3.2275    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.7636   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -1.5773   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    0.6300    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    0.6072    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -3.2696   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -2.2619    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.5867    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -0.6622   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.0467   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.1738   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -0.7529    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.4811    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.2224    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -3.3306   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.0903   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.3725   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    0.8011   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    2.6917   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    2.9098   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.5759   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.0301    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.7162    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    3.0848    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    4.2439    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  1  1  6  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  4  1  1  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  5  1  6  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6450812

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
11 -0.28
13 0.14
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.23
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 11 12 13 rings
7 1 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00626E7C00000002

>  <PUBCHEM_MMFF94_ENERGY>
47.2932

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.273

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18053103925972560438
10967382 1 18338793515309468564
12382932 28 18340194306340577226
12423570 1 12330508909950341708
13132413 78 18196923577734173360
13140716 1 18410572911695055322
13172582 1 18412826871639608003
15490181 7 17762055836447264559
15775835 57 18047476913240327085
16945 1 18265615574778601661
193761 8 17978220887662535846
20511035 2 18199173173955523974
20871998 184 17907582428318138544
21041028 32 18338251353319630505
21130352 189 18337382760355426443
21501502 16 18264768942641955167
21639500 275 18267003120404713823
22344851 341 17765439038210796488
2334 1 18267020755087198286
23388829 49 18268425741799688180
23419403 2 17253087226957456032
23559900 14 16178760355382453440
25 1 18264212589441471229
2748010 2 17692813683756199622
305870 269 17977935014718403032
3071541 158 18260820471409989028
5255222 1 18047474705616483431
528862 383 18262240026821001299
549884 4 17984712370037368821
63268167 104 18339079401396985779
7364860 26 18268420420335214940
81228 2 17903916647771242896

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.94
3.21
1.03
1.22
1.53
-0.09
-1.33
0.14
-1.32
-0.24
0.32
0.1
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.006

>  <PUBCHEM_SHAPE_VOLUME>
175.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 670-beyerene (107412)
 OpenBabel04122607053D

 52 55  0  0  1  0  0  0  0  0999 V2000
    0.8367    0.6997    0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6391    0.6116   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3117   -0.7949   -0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6679   -0.4975   -0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6151   -0.7764   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -1.9305   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    0.0763   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2083   -0.4792   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -1.8598   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    1.7518    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    2.0478   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.5464   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.0132    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    0.9684    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.6926    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    1.9787   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -0.5115    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -0.0933   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.3032    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.1137   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.7697   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -0.3659   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -0.3518   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -1.7917   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -1.8977   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -2.9058   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -2.0669    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.6676   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    2.7189   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    1.8415    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    2.8101    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    2.4432   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    2.1933    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.8907   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.4614    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.0297   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.2650    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.8718    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.4879    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.2523    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    1.7253   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.9736   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.4901    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.2376   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   -1.1399   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.4941    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -0.9863    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.3725    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.1974    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.1472   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.5521   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -1.1306   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  1  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  1  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107412

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
13 -0.29
17 -0.29
3 0.14
35 0.15
43 0.15
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 8 19 20 hydrophobe
6 1 2 3 4 6 9 rings
6 1 4 8 11 14 16 rings
8 2 3 5 7 10 12 13 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001A39400000001

>  <PUBCHEM_MMFF94_ENERGY>
91.1523

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341320111789845935
10366900 7 18040723545266243051
104564 63 18056487153337344344
10608611 8 18335138687219750253
10863032 1 17822014215528275939
10922523 26 18413110558772240116
10948715 1 18259983777742794817
10967382 1 18411418431609225732
11132069 177 18060131033640236878
11471102 20 18410572898577511948
11578080 2 17559932382001423817
12011746 2 18408605829500003159
12236239 1 17489591160770159567
12403260 363 18410002213678075821
12592029 89 18412262805327304443
12633257 1 18260836951510779371
13140716 1 18339918345791008450
13221675 6 18410295825984548998
13224815 77 18341895207541378817
13296908 3 18113902696982973904
13533116 47 17676481697288621899
13571099 22 18130792265253996532
13583140 156 17603583053784788291
14115302 16 18131070458564502030
14289901 80 15647052659659034390
15196674 1 18411699868010540381
15219456 202 18260271892638672929
15309172 13 18343589555165789279
15536298 74 18343021103512112828
15653759 3 17822297911166576315
15775835 57 18059576931424661069
15848702 151 17131000767002206454
16752209 62 18201726102399897040
16945 1 18410581664558569470
17349148 13 18131346388823102631
18186145 218 18342749519771179790
19862831 5 18343030999195806268
200 152 18060696191718297965
20645477 70 18411136948195626454
21267235 1 18411708664019225022
21501502 16 18410012117667276289
22854114 111 18333448755206705438
2334 1 18052254295410567326
23419403 2 14966635316274654135
23463225 33 18408601448659637156
23493267 7 17894909620679255585
23559900 14 18259982682436431240
2748010 2 18337673130140751036
296302 2 14851895763272971094
3286 77 17894907408644497302
335352 9 18266459806392988324
34934 24 18339355396322682180
474 4 17459757106403648708
5104073 3 18410012126362680825
69090 78 18343579668219548423
7364860 26 18271243936637513984
74978 22 18336263543391335626
90525 40 18413390921083343780
9709674 26 18410015463320134470

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.59
7.68
2.07
1.2
1.6
0.38
-0.34
-0.23
0.8
-0.92
0.23
-0.19
-0.21
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
882.202

>  <PUBCHEM_SHAPE_VOLUME>
227.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 669-Beuerenol acetate (5256173)
 OpenBabel04122607053D

 86 90  0  0  1  0  0  0  0  0999 V2000
    0.7077   -0.1746   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.7847   -1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -3.6911    0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6823   -1.8425    0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6444   -3.8812    1.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7161   -3.6107    0.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2461   -1.2198    1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5831   -0.1698    2.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5413   -0.3405    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -3.8636    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -1.9550   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -4.4994    2.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3602   -3.4073   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -2.8440    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.5060    1.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4836   -5.0275    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -5.2345    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -4.3143    2.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6150   -0.6007   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.9792   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -0.7403    3.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    1.6549    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -5.0069    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    1.0392    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -2.0810    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -1.5668    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7446   -0.2279    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.9252    1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -3.8099    4.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240   -3.4414    3.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -1.8196   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.2419   -1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    0.8020   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.8038    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -3.0718    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -1.3923    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -4.0091    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -4.8134    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -1.5450   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -1.5899   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -5.5757    3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -4.0107   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -3.6527   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -3.0788    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -3.0123    3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.7987    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -5.8714    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -5.3459   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -5.6164   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -5.7985    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -5.6389    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -3.4466    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -1.1708   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -2.9094   -2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.7573   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -1.3507    4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.0274    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    2.3012    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    2.2687    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -5.9911    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -4.3993    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    1.8105    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -1.3048    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -2.1265    2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -1.6689    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.4879   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.1773    4.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5520    4.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.0496    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -2.8201    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.5588    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -3.0127    4.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -4.5322    5.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -3.3420    4.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9808   -2.7808    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -2.7181    3.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577   -4.0106    3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -1.6589   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -2.0363   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -2.7936   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    0.4149   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.2032   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.2984   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    0.6891    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    0.1672   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    1.7698   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  2  0  0  0  0
  3  4  1  6  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  6  0  0  0
  5  3  1  6  0  0  0
  5 35  1  0  0  0  0
  6  5  1  1  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  6  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12  5  1  6  0  0  0
 12 29  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 46  1  6  0  0  0
 16 23  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 12  1  1  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 18 52  1  0  0  0  0
 19 26  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 28  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  6  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
5256173

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
885

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,12,14<I>b</I>-octamethyl-2,3,4<I>a</I>,5,7,8,9,10,11,12,12<I>a</I>,13,14,14<I>a</I>-tetradecahydro-1<I>H</I>-picen-3-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DTHUXXMWYWKQKX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.6

>  <PUBCHEM_EXACT_MASS>
468.396730897

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H52O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
468.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.396730897

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
26  1  3
12  29  3
15  22  3
18  30  3
3  17  3
4  20  3
5  12  3
6  25  3
7  14  3
8  27  3

$$$$
NMPC 668-Betulinic acid (64971)
 OpenBabel04122607053D

 81 85  0  0  1  0  0  0  0  0999 V2000
   -7.0556    1.1972   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -2.7463    1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.1664    2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.9517    0.0643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8148   -0.8125   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3215    0.4773    0.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6849    0.2334    0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8561    0.5186    0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1252    0.3112   -0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6313   -0.4948   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8142   -1.0635   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5666   -1.9249   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.5042    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.1812   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.5963    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.9122   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -2.0779   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -0.4343   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.2522    0.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4221    1.9464    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.5530    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.3468   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -0.7184   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    0.6430   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.2424    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    1.0391   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9438    2.0515    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -1.6362    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913   -0.9992    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154   -1.2876   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.6807   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    2.9381   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    3.6749    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.8262   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.1064    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.5899   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.1679   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.9518   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.6810   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.2693    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.5060    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -2.8689   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -2.6711    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    2.0790   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.2615    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -2.6021   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -2.3287    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -3.0735   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -1.7945   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1917    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    2.2710   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    2.6726    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.5310    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -0.9144    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.7456    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -1.0901   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    0.6019   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.2093   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.5951   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -1.4522   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.4786    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    1.2598   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.5630    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.7858    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -0.8104    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.3131   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.9499    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    3.0637    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -1.0982    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.9958    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.3583    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.9970   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -2.3563   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -1.1809   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    0.8164   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.4532   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    2.6108   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    4.0104   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -3.1313    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    4.7081    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    3.4808    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 75  1  0  0  0  0
  2 28  1  0  0  0  0
  2 79  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  6  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  1  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  4  1  1  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  6  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8  6  1  6  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  1  0  0  0
  9 36  1  0  0  0  0
 10  8  1  1  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  1  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19  9  1  6  0  0  0
 19 24  1  0  0  0  0
 19 31  1  0  0  0  0
 19 50  1  0  0  0  0
 20 27  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  6  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64971

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.06
19 0.14
2 -0.65
26 0.28
28 0.66
3 -0.57
31 -0.28
32 0.14
33 -0.3
75 0.4
79 0.5
80 0.15
81 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 18 29 30 hydrophobe
3 2 3 28 anion
5 9 11 19 23 24 rings
6 4 5 6 7 13 15 rings
6 4 6 8 10 12 16 rings
6 5 7 9 11 14 17 rings
6 8 10 18 20 26 27 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000FDCB00000001

>  <PUBCHEM_MMFF94_ENERGY>
156.1044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.971

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412543253832750445
10906281 52 17845671308439432807
11089746 13 18334858316291941878
11578080 2 17459487700136781056
12107183 9 18049721815283696890
12166972 35 18059858329434910522
12236239 1 18187364303198718027
12403260 363 18341048523564126193
12596602 18 18113618984682106995
12633257 1 18338232666033093330
12788726 201 17560810905029950161
13224815 77 17703794703935138466
13533116 47 17968372351796597458
13583140 156 18041290910440582080
13782708 43 17894630314366117571
13811026 1 18410008866804008771
13878862 14 18263062401447325012
14528608 73 18342460369482364940
14790565 3 18270683180947650813
15082195 135 18131357397077288718
15183329 4 18343300349711929221
15196674 1 18342176661454748653
15788980 27 18412263913592059187
17349148 13 18059856151527768963
17844677 252 18409455769310587105
18608769 82 18339365283959987427
18681886 176 18202844358003314066
20511986 3 18341883138899775860
20715895 44 18269272353222030477
21033648 144 18335411426317286460
21033648 29 17022890259835640933
21315764 268 18261669281918903413
21859007 373 17605260784555349149
22149856 69 17632307770103366771
22393880 68 18057893626546875492
23522609 53 17772780336148994617
23559900 14 18202008677268258318
255183 451 17771636650761623446
2838139 119 18271241720138828061
3004659 81 18412263917686436500
335352 9 18341618097222099798
3411729 13 18336543923884829696
34797466 226 17918001581012747125
3493558 16 18341339937217187073
350125 39 18411419523206477100
3680242 22 18339082579509443315
4058900 60 17897174726692312676
4073 2 18041847323369408698
4325135 7 18131069325257541221
4340502 62 17895472630720053586
474 4 18042409213220489532
5104073 3 18409736149249888649
5283173 99 18337389340657176869
6036956 94 16248555145826669772
6086070 43 18044074787993346788
67856867 119 18412822499410282384
8988823 20 18113894949189220766

>  <PUBCHEM_SHAPE_MULTIPOLES>
661.52
14.54
3.13
1.49
11.4
1.46
-0.13
2.97
1.27
-3.35
0.03
-0.25
-0.32
-0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1406.262

>  <PUBCHEM_SHAPE_VOLUME>
366.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 667-Betulin  (72326)
 OpenBabel04122607053D

 82 86  0  0  1  0  0  0  0  0999 V2000
   -6.0058    1.3789    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -2.8314    1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.9762    0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -0.8888   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2427    0.4621    0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7525    0.1825    0.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7961    0.5700    0.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2123    0.2106   -0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8884   -1.1708   -0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5616   -0.5067   -0.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6430   -2.2725   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.9706   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.5008    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.5576    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -2.2062   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.9184   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.1792    0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1401   -0.4497   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.9937   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -0.8445   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -1.5094    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.4828   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    0.5487    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.4355    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.0231   -0.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6317    2.0233   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.6739    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    2.5873   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -1.0311   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.3192    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.7785   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    3.6205    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    0.7580   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.1269    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.4267   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2535   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.9642   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -2.7480    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -2.9975   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -1.7724   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    1.2865    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    2.5047    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.0025   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    2.2401    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -3.2040   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.9573   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.6394   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -2.2679    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.1661    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    2.4802   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    2.6511    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177   -0.7768   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   -1.5737   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.6484    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.5010    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -0.8572    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -0.4096   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.2281   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.4826   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    0.4355    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    1.1272   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.8693    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -0.5982    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.9630    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    1.1309   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    3.0412   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    1.8291   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -1.9110    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.9493    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973   -1.0092   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -0.4547   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -2.0728   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -1.2242    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091   -2.3821    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.0400    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    2.2943    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -3.5907    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.4166   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    3.8418   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.2855   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    4.6385    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    3.4742    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 76  1  0  0  0  0
  2 27  1  0  0  0  0
  2 77  1  0  0  0  0
  3  4  1  6  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  1  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  3  1  1  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  6  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  5  1  6  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  1  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  1  0  0  0
 10  7  1  1  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17  8  1  6  0  0  0
 17 23  1  0  0  0  0
 17 28  1  0  0  0  0
 17 49  1  0  0  0  0
 18 25  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72326

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
17 0.14
2 -0.68
25 0.28
27 0.28
28 -0.28
31 0.14
32 -0.3
76 0.4
77 0.4
81 0.15
82 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 18 29 30 hydrophobe
5 8 9 17 20 23 rings
6 3 4 5 6 13 14 rings
6 3 5 7 10 12 16 rings
6 4 6 8 9 11 15 rings
6 7 10 18 19 25 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00011A8600000001

>  <PUBCHEM_MMFF94_ENERGY>
165.3227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410853308655534277
10906281 52 17988379117136327503
12107183 9 17976817588818517384
12166972 35 18409732854582989892
12236239 1 17989486316291333334
12403260 363 18340201895210256849
12422481 6 17967810544225245549
12616971 3 18272645736362970799
12633257 1 18339359665483322738
12788726 201 17274834523399113001
13224815 77 18202289099766549274
13533116 47 18041556936905771314
13583140 156 18113629970954885448
13782708 43 17749106638909913059
13785724 45 17979917103925072990
13811026 1 18409162251340368147
14251764 38 18337114470965829021
14528608 73 18342740749337321660
14787075 74 18413670231718349035
14790565 3 18342460386709433877
14856354 85 16559036034557714695
15183329 4 18342172250602431063
15196674 1 18413388739640799453
15788980 27 17968100781140519299
17349148 13 17917993862608408083
17844677 252 18335425651349125461
18681886 176 18202279204779298634
20511986 3 18271230703705611784
20715895 44 18268144249849297989
21033648 144 18336539529526605516
21033648 29 17240751891762313301
21267235 1 18343029882256779086
21315764 268 18261105240953975197
21859007 373 17460300067647716797
22149856 69 17704082793879436211
23522609 53 17772778137062442025
23559900 14 18201162057667912278
23569943 247 16879617172928514082
2838139 119 18343298210301563101
3004659 81 18412262818327685602
335352 9 18412827989327845110
34797466 226 17918000502649018647
3493558 16 18411425007263003077
350125 39 18411419523216987532
3680242 22 18339361864089821226
4015057 19 18409164433094499729
4058900 60 17969793063086081564
4073 2 18114185297615968130
4325135 7 18202561783235381727
4340502 62 17967529120872336666
460360 51 18268165192062126833
474 4 18261394489953087206
5104073 3 18409733958790102963
5283173 99 18336261245890073285
6086070 43 17971452040683670724
67856867 119 18412538825563219088

>  <PUBCHEM_SHAPE_MULTIPOLES>
646.81
14.28
3.18
1.42
7.25
1.18
0.02
2.52
0.47
-3.39
-0.06
0.19
-0.21
-0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1365.268

>  <PUBCHEM_SHAPE_VOLUME>
361.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 666-beta-Vatirenen (608753)
 OpenBabel04122607053D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -0.6471   -0.3398   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8962   -1.0658    0.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6299   -0.7331    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    1.1823    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.6009   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.7231   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.1601    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    1.6328    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -2.5975    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.0384    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    1.6825   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    0.8832   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.3179   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.7875   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.5865   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.7814    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -1.7922    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.6303    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -0.9079    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -1.0869   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.1447   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.7812   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -0.5412   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    2.2445   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.9071    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.9815   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -2.9785    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -3.0259    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    3.1063    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    2.7549   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.3219   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.9809   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -2.3177    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -2.2198   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.8058   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.5258    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    0.1015   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
608753

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
8
2
5
7
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.14
10 -0.29
11 -0.15
12 -0.29
13 -0.28
14 0.14
15 0.14
29 0.15
3 0.14
30 0.15
31 0.15
4 -0.14
5 0.14
7 -0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
6 1 2 4 5 11 12 rings
6 1 3 4 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000949F100000003

>  <PUBCHEM_MMFF94_ENERGY>
31.2803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411132567334557872
10967382 1 18410291410684250834
11132069 177 18338509755394507705
11680986 33 18196927984112299249
12032990 46 18412266116519710067
12138202 97 18334289842973752303
12173636 292 18261387789361169605
13024252 1 17530965787122322675
13214271 11 18340480183806426480
13221675 6 18410570673747561744
13464514 151 17761762976108916757
14115302 16 18187936057797698964
14911166 2 18409722950636149821
14993402 34 18060412521491215741
15219456 202 18413671305133053866
15309172 13 17418097615432428966
15375462 6 18123470746036725831
15775835 57 18114181874321194041
16945 1 18336537283353479457
18186145 218 17968095266328664862
19422 9 18338801113375789896
20201158 50 18412826889019781282
20510252 161 18341332189137948225
20511035 2 18200307844064129397
20588541 1 18340488876345447461
20645476 183 18041283157945464998
20871999 31 18408317791913386981
21501502 16 18411138038922023520
22721475 48 18412546521970475256
22802520 49 18412543244899859608
2334 1 17977379765598749193
23402539 116 18269825432992036948
23463225 33 18340768122550623182
23557571 272 18341908397966187334
23559900 14 18411981322419535418
2748010 2 18122052371726103241
3286 77 16845279597197700523
3312278 4 18410298029587498152
34934 24 18412816997889414272
528886 8 18411412912813581824
598444 67 18409449163677136171
7364860 26 18197214973763967672
8809292 202 18408606976119153435
9709674 26 18341054025797384902

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.7
2.28
0.92
2.96
0.36
0.2
0.5
0.65
-0.6
-0.3
-0.03
0.15
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.051

>  <PUBCHEM_SHAPE_VOLUME>
174.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 665-beta-Sesquiphellandrene (12315492)
 OpenBabel04122607053D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -0.5730    0.1420   -0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2990    1.3180   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4659    0.5602    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    1.8970    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -0.4829    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.3868   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    2.4163   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.9289    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -0.7593    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.7712   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    0.3816    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -0.9889    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.9057   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.2498   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -2.0994    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -0.6841    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.9819   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    1.5187    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.6691    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    2.3116    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    2.7595    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -0.1352    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -1.4182    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -0.4704   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    2.9154   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    3.1993   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    2.0647   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.1434    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.4773    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -1.1162   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    1.1486   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -0.9825    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -1.1893   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -0.3603   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.8269   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -1.8488   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -2.7370    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.8443    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -2.6892   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12315492

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
32
17
42
26
31
38
36
41
34
44
25
27
19
40
43
30
12
46
37
22
14
16
7
33
29
35
4
11
39
45
13
24
3
5
20
8
23
9
2
10
6
18
15
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.29
12 -0.3
13 -0.28
14 0.14
15 0.14
24 0.15
30 0.15
31 0.15
32 0.15
33 0.15
5 0.14
6 -0.29
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 4 8 11 hydrophobe
6 1 3 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBEB6400000001

>  <PUBCHEM_MMFF94_ENERGY>
21.3609

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16805323309667390917
10618630 7 18335417963357516204
11140007 195 16773526473111869574
11543360 7 13334730245818977545
11578080 2 17629447952664376273
12119455 92 12895073985823385889
12251169 10 17131833187672454988
12553582 1 18342166748654866622
12596599 1 18131915970354183018
13296908 3 18334564750644767348
13533116 47 18057039323529669819
14252887 29 18262513809601007944
15276787 5 14908179716612847854
15375462 189 18272930505948940346
17349148 13 16487252201482240477
1813 80 18340784675428623852
19766037 51 18187370921679595418
20291156 8 18202565047220836706
20339313 130 18115305704011835909
20361792 2 18408038532934163596
20645477 70 18338510953706110039
20671657 53 17458337554987007172
20711985 344 17896588497267164604
20871998 22 18335695061673212776
20871999 31 17530966851931476901
21524375 3 9079113354180192404
22445834 79 17988922314060264584
2255824 54 18128535062535359976
23500284 214 9871742499204016324
23557571 272 16733250314388702508
2871803 45 18261394425613227098
31174 14 18131060571961633304
328317 168 12540705842188597702
4072396 5 16630536141819736691
81228 2 18041544841718962516
83771 10 18413390917247344752
90316 7 16773804701161929009
94968 8 18410294718326273738

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.71
2.07
1.36
0.37
0.69
-0.04
-5.23
-0.22
1.07
-0.23
-0.18
0.1
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.864

>  <PUBCHEM_SHAPE_VOLUME>
184.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 664-Beta-Myrcene (31253)
 OpenBabel04122607053D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.1517    0.0761    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.7286    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.4312    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    0.2290   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -0.6529   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -0.4578   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    1.6580   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.4442   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.5884   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    1.4515   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.1383    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.0167    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.7801    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.4125    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.4641    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.4714   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.4947   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.0715   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    2.2492   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.1422   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    1.7118   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.4378   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -2.4137   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.5609   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    2.2090   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    1.5619    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31253

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
17
56
20
52
48
29
3
21
22
9
26
58
42
10
12
14
18
43
51
31
49
8
53
44
19
13
25
40
45
36
27
4
6
41
55
46
57
32
33
47
2
16
1
39
34
54
28
24
7
23
37
15
11
30
50
59
38
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.3
15 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.28
5 -0.14
6 0.14
7 0.14
8 -0.15
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 9 hydrophobe
3 4 6 7 hydrophobe
5 1 2 3 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00007A1500000005

>  <PUBCHEM_MMFF94_ENERGY>
10.5491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.403

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18342742935354160981
13839132 238 17822304469644823820
14390081 3 17894632543474736185
15276787 5 8069761692734954399
15310529 11 18201718427483048383
15775835 57 18341334504130406964
18342897 137 12607126141273721521
20653085 51 18121512258345968377
20711985 344 14979127842951087673
20767249 145 13767913611810072182
21293036 1 17417812906413753504
21947302 44 18187369826478785188
230 275 17240489086997621908
23211744 41 18188507881211725498
23235687 12 18268710519759210789
23402539 116 18115297994481963183
23552423 10 17844820178527547919
23557571 272 18042985318263008715
305870 269 16588296155621675144

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.61
1.52
1.32
1.41
0.29
-0.32
1.16
1.37
-0.41
0.4
-0.1
-0.28
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.004

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 663-beta-Farnesene (5281517)
 OpenBabel04122607053D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.5378    1.7441    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8277    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.5575    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.2291    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.2548    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.0532   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7683    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.5793   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -1.7922   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -0.1635   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -3.0949    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.6965   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -0.7113    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    0.2715   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.1842    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.6883    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.6774    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.6705   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    0.6104    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    2.1130   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.2920    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.7312    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.0637   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9425    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9019    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    2.5418   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    3.6319   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    2.1562   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -3.1076    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -3.2587   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -3.9286    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.0826   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.3007   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.6891   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.7420    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.6967   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.2191   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -1.5699    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.2018    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281517

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
107
488
219
152
422
379
54
221
197
352
283
176
294
248
445
143
56
271
489
321
135
252
366
46
428
484
80
329
311
349
156
270
278
282
163
162
293
444
240
177
279
267
68
138
416
436
128
468
376
383
263
385
287
344
464
69
475
238
424
200
433
487
218
420
43
192
324
179
73
153
62
317
365
144
164
377
288
235
83
250
470
476
315
186
261
98
175
137
142
426
307
9
312
140
473
417
388
118
378
148
327
402
398
309
25
391
290
23
78
491
466
357
458
90
320
114
34
392
333
298
384
19
189
129
122
166
58
74
435
386
406
275
430
117
115
323
350
482
268
139
93
85
371
112
168
269
256
214
57
15
368
132
249
181
255
160
170
183
16
418
84
341
313
216
396
154
165
434
45
102
304
319
79
220
242
291
421
479
66
485
134
94
409
119
180
198
302
190
31
460
490
91
194
13
370
207
87
241
456
390
382
347
167
178
169
401
246
110
133
343
486
109
75
305
227
399
224
454
359
262
318
1
97
64
127
299
389
225
400
471
457
111
411
446
100
310
314
130
419
301
228
226
182
266
185
120
439
32
172
211
296
116
257
231
26
29
51
239
60
286
450
363
455
123
208
222
146
481
372
136
474
76
173
483
316
95
337
14
99
405
429
369
328
427
404
353
364
171
30
203
331
149
213
204
55
161
280
297
274
232
472
151
303
414
108
332
229
340
126
375
145
387
463
407
236
243
6
12
103
33
101
81
374
48
355
7
92
308
367
155
338
285
191
193
210
61
467
408
440
345
300
188
264
230
196
465
49
339
88
39
295
394
443
63
351
233
70
44
104
336
441
342
205
89
273
5
121
330
105
326
292
335
212
141
442
202
50
284
36
27
20
477
223
449
362
258
217
209
356
65
174
10
195
410
462
67
413
381
432
373
2
82
244
438
40
72
451
361
21
53
259
452
265
11
480
325
395
24
358
96
431
59
334
28
469
478
306
8
131
393
215
71
254
42
437
159
41
247
125
272
461
459
322
281
37
113
38
245
22
47
86
158
346
276
397
201
348
453
77
234
52
124
492
253
380
237
360
199
251
206
4
423
260
425
157
448
289
354
415
447
187
412
403
18
150
35
147
184
277
17
106

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.14
10 -0.14
11 0.14
12 0.14
13 -0.15
14 -0.3
15 -0.3
2 -0.28
22 0.15
25 0.15
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
6 0.14
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 15 hydrophobe
1 8 hydrophobe
3 9 11 12 hydrophobe
4 1 2 3 7 hydrophobe
5 4 5 6 10 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005096ED00000003

>  <PUBCHEM_MMFF94_ENERGY>
16.4454

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18261662753552737061
116883 192 18192418684805150108
12596602 18 16987730171966907611
12616999 72 18041569134433075892
13533116 47 18201162148268310067
14251705 54 18409170999856681123
14251717 144 18270950319339468534
14251757 17 18187639181358382753
14350558 41 18410576227198668057
14848160 33 18410848828836294027
15375462 189 17775003517956704601
15635459 17 18335420183824323883
15757776 16 18340478998474522124
17834074 16 18262240031675196507
20291156 8 18200037213869161598
20442098 301 17703508792172769440
20645477 70 18272077310389511717
20671657 53 18335981965398518667
2255824 54 18057320806410857440
23557571 272 17385434423748758445
2871803 45 18340764858549571108
3323516 105 18260554432888936931
5352402 22 18191042264457293995
81228 2 17764586512761386553
9795274 37 17970914349370458563

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.43
2.93
1.45
6.31
0.68
-0.39
2.69
0.07
-2.92
-0.11
0.79
0.15
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.297

>  <PUBCHEM_SHAPE_VOLUME>
191.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 662-beta-Eudesmol (91457)
 OpenBabel04122607053D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -3.0729    0.2492    1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.0123    0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8674    0.4069   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6123   -0.1553   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5555    0.8552   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -2.0097   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.5703    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.4661   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    1.3807   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.2833   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.4585   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -1.0360    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.9501   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.6600   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    1.7206   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    2.5223    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.3322   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -0.1777   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    1.0107    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.8269   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.0035    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.1285   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -2.2975   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.6467    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.6147   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.4384   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -0.7897   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -0.4405    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -0.7595    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -2.0399    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -0.3492    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.9716   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    1.6435   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.2763   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -0.7760   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -1.6473   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    2.4514    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.9818   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.8672   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    2.8520    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.1634    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    0.5228    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  6  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91457

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
13 0.14
16 -0.3
3 0.14
40 0.15
41 0.15
42 0.4
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 10 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 9 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001654100000001

>  <PUBCHEM_MMFF94_ENERGY>
44.4322

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290345632828573
10967382 1 18411701001971375940
10980938 120 18409448076923764262
11132069 177 18412257316353325070
11471102 20 18410854360853924118
11615757 297 18272374169981248321
12491281 212 18341344378117613730
12654215 9 18263075527020075948
12932764 1 17822568318223516191
13140716 1 18338797939300032458
13221675 6 18410011039551188390
13380535 21 18336839704764366822
13380535 76 18410292548972306334
13897977 150 18339923834737710836
14144814 61 18412825785112900941
14251717 144 18411415111578459015
14289901 80 15502380002071291455
14648413 74 18340769355248422090
14993402 34 18341332219054811678
15196674 1 18410292488752716724
15309172 13 18412550885989823627
15536298 74 18343580772036569460
15775835 57 18334298699090730548
16945 1 18411984676140147102
17802600 8 18410004446918800933
17844478 74 17894921719369993685
18186145 218 18130796663042272076
19422 9 18059860549616601663
200 152 18131343121064802727
20233049 118 18335137536432083748
20645477 70 18336259059883400359
21501502 16 18267020746739662094
21524375 3 18409448128194651871
21639500 275 18341884212588833013
22094290 62 18411982498581217476
22854114 111 18409167731265139028
231179 274 17894903027450665214
2334 1 18122626329680554758
23402539 116 18200304417128470846
23402655 69 18341609300506741141
23493267 7 17313103029724814881
23557571 272 16485822870541422359
23558518 356 17612305660175017888
25 1 18407763629463046582
2748010 2 18122349239928802350
3060560 45 18341888571864587726
3286 77 18408035221461442606
5104073 3 18410292497326827689
528886 8 18341893000313511902
53812653 166 18410574032865713216
5939293 188 18339351972875336996
63268167 104 18411425003025285144
69090 78 18342173418390664375
7364860 26 18271802462584313572
74978 22 18342736355411509487
7832392 63 18341891913581076774
81228 2 17541658752081933859
9981440 41 17402320968421360008

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.37
2.17
1.01
3.1
0.5
-0.38
1
0.87
-0.73
-0.08
0
-0.11
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.303

>  <PUBCHEM_SHAPE_VOLUME>
186.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 661-Beta-elemene (6918391)
 OpenBabel04122607053D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.1243   -0.8292   -0.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7580    0.4430    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6965   -0.2462    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7015    0.8866    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -1.9407   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -1.4940   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.5541   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.6082    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.3450   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.2012    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.6815    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.1910    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5289   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -1.7189    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.5877   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.2011    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.5125    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.7414    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.2236   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -2.8207   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -2.2889    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -2.3160   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.3255   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.1150   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.1082   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.4847   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -1.4231   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9785    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.4825    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    2.6812    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.8538    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.8215    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.5286    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    3.3583   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    2.5074   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -2.0806    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -1.6755    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.9087   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.5955   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6918391

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.28
11 0.14
12 0.14
13 -0.3
14 -0.3
15 -0.3
2 0.14
27 0.15
3 0.14
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006990F700000001

>  <PUBCHEM_MMFF94_ENERGY>
42.9749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18201723912414904342
11132069 177 18412268324133036881
11206711 2 18342447166758041964
11680986 33 18126568903706048490
12186901 62 18199210462919155844
12423570 1 16621783766789541575
12932764 1 17632294597100702190
13024252 1 12901536910829071799
13140716 1 17908418405032113082
13380535 21 18269850721822876458
13380535 76 18267578022798497203
13380536 127 18260551138664545906
13538477 17 18186803556489419688
13764800 53 18201159866706791369
14289901 80 16009022934537416508
14614273 12 18337941303635492061
14787075 74 16885562580513508298
14817 1 9605861603820754725
15219456 202 17917718963606624294
15490181 7 17830172407581631259
15775835 57 18200876162684349168
16945 1 18201724019293363671
17844478 74 18341057409809341554
19010151 120 16733265771538111567
19422 9 18113339726024286034
200 152 15213289872404233730
20510252 161 18272653484584212704
20511035 2 18055063264373259118
20525323 117 18271515464137189998
20602899 9 15984812697779501269
20871998 184 18343586256604298461
21296965 12 18271241595479008597
21486144 27 16773519966362938754
21501502 16 18339925892138146611
21524375 3 18054501401051695325
22802520 49 17987810596536470598
2306618 200 17531508932717869764
2334 1 18341049627513314878
23402539 116 18198324324987433926
23419403 2 15334003153794635623
23598294 1 18408605876871172472
2748010 2 18271250400236000254
53812653 217 17917699206509149663
53812653 8 18336835307013118454
7097593 13 17751347396837057538
81228 2 18269547398263161114

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.54
2.29
1.33
4.95
0.48
-0.27
0.65
1.66
-2.05
-0.06
-0.07
-0.05
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.807

>  <PUBCHEM_SHAPE_VOLUME>
183.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 660-beta-Cedren-9-alpha-ol (7076814)
 OpenBabel04122607053D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.2480    2.4260   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    0.5108    0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7603   -0.7631   -0.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3670   -1.6815   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.7361    0.9033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0425    0.0651    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.8148    0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2054   -1.2637   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.6543   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.0271   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.2740    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.2351   -0.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700   -2.2264   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -2.9170    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    2.2795    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.3012    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.4658   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -1.3157    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9104    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.5680    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.3821    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.8337   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.8873    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    2.0203   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    2.5149    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -0.1621   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.5595   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.7500   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -1.4412   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -2.9129   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.7763   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.5808    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -2.6524    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -3.5018    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    2.3699    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    2.7733   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    2.8238    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    1.0081    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -0.3952    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    2.1994   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  6  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  2  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  6  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7076814

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.28
12 0.42
16 -0.3
38 0.15
39 0.15
40 0.4
5 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 13 14 hydrophobe
5 2 3 7 8 10 rings
8 2 3 4 5 6 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006BFBCE00000001

>  <PUBCHEM_MMFF94_ENERGY>
69.2213

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339081467202564495
10863032 1 17916590975971018847
10948715 1 18343306997762218753
12138202 97 18408315592905994652
12423570 1 18265901434874827664
12524768 44 18337675325032595472
13024252 1 16515963782455730434
13140716 1 18411422851194117450
13172582 1 18336554905403756913
13380536 237 18129365146426986450
13464514 151 17616251381852279780
144361 1 18057600073684336627
14614273 12 18055349395162732928
14648413 74 17904195928299564665
14817 1 13179625215569344955
15219456 202 18337955580112162380
15490181 7 18338224990536099743
15775835 57 18340497698229534950
16945 1 18131070390029693686
17844478 74 18261408736201443553
18186145 218 18131357362406469505
19868273 325 17975977892600184324
20511035 2 17686595984261002131
20525323 117 17980194506897253336
21501502 16 18199181974501249294
21524375 3 18411143510795014499
22344851 262 18051701232587587673
22344851 341 18342452664290203234
22802520 49 18341341101147510470
2334 1 18123754411409814590
23388829 49 17188409906941216036
23402539 116 17907842252132965303
23419403 2 16528968522552872344
23559900 14 18272095942938986038
238 59 18051105044225492357
241688 4 15386126056343938099
25 1 17977107855403768213
2748010 2 18335984164358860501
5255222 1 18412824681221968298
528886 8 18411703179382709963
69090 78 18341328976327901913
7364860 26 17903911163156008491
81228 2 17978504561667530235

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.93
2.75
1.16
0.63
0.65
-0.09
-1.71
-0.02
-0.33
0.37
-0.21
0.11
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
689.593

>  <PUBCHEM_SHAPE_VOLUME>
185.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 659-Beta-caryophyllene epoxide (Caryophyllene oxide) (1742210)
 OpenBabel04122607053D

 40 42  0  0  1  0  0  0  0  0999 V2000
    3.0679   -1.2540   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5164   -0.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5504   -0.2637   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    0.8492    0.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2333    1.2422   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -1.1145    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5968   -1.7867    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.3874   -1.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8295   -2.2391    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    1.7997    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438    1.0796   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.6364   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.7906    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    1.8361   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.5143    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    2.6964    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.5080   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    0.7091    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.8506    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    1.7315   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -2.6162    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -1.6544    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.7188   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -3.0500    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -2.6666   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    1.3521   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    1.4041   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.7241   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -0.2244   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -0.2584   -2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -0.3766    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -1.8804    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -0.5384    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.4670   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    2.8837   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.2838    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.3040    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.1647    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.7185    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    3.4347    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1742210

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.25
11 0.09
14 0.14
15 0.09
16 -0.3
23 0.1
39 0.15
4 0.12
40 0.15
6 -0.04
8 -0.05
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 12 13 hydrophobe
4 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
001A958200000001

>  <PUBCHEM_MMFF94_ENERGY>
46.3681

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18053389803158984632
10863032 1 16588020208257383010
12423570 1 8213046676517707245
12654215 9 18260537926970662292
13140716 1 18338802191133227656
14181834 199 18121188103883410036
144361 1 18187655759494431656
14617773 55 18127995034711556152
14761567 1 18193292994243671948
14817 1 12615323210870107756
15001771 113 18266470801730961032
15775835 57 17749119914780016230
15852999 172 17619319427579126013
15881359 60 17031337562716549156
16945 1 18040998397350492803
17775402 16 18335422356861179357
19868273 325 18271802363683988855
22112679 90 17987254273353817369
2334 1 18410578378940191057
23388829 49 18338234838975217780
23402539 116 18340201878589875302
23419403 2 16745577961138536032
23557571 272 17774430590694105507
23559900 14 18127405658452181378
2748010 2 18409442583428672477
2897 32 18335711519882162308
353137 74 18335434460348122628
5255222 1 18120663692940509001
5262128 65 18128561308921874172
549884 4 18270124641973225677
7364860 26 18129375076096242097
81228 2 17905602199117852457

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.51
2.5
1.33
2.29
0.72
-0.06
-1.22
0.93
-0.93
-0.5
-0.08
0.18
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
672.931

>  <PUBCHEM_SHAPE_VOLUME>
185.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 658-myricetin-3-O-galactopyranoside (5491408)
 OpenBabel04122607053D

 54 57  0  0  1  0  0  0  0  0999 V2000
    0.7250   -2.6992    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.6106    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -2.2846    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -4.2589    0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    0.0369    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -4.6934   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    1.8071   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.9343    1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -2.0564    0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    1.7504   -1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    4.5601    1.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    2.6580   -2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    4.4038   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -2.2132   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8709   -3.6142   -0.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6997   -1.3081    0.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3730   -3.5159   -0.7884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2028   -1.3547    0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6871   -4.8770   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0382    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.1897    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -0.8123    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.1572    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.1242   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    2.0313    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -0.8047    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    1.7679   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.9500   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    2.9100    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -0.1591   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800    1.1247   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    3.7066    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.7466   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    3.6250   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -1.7773   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -4.2280   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -1.5970    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -3.0517   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.9129   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -5.3603    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -5.5450   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.3750    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -4.2699    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.5582    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -4.0895   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.7681   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.2713   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    2.9799    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4474   -0.6560   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -2.4078    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    2.6286   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    5.0307    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.9979   -2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    4.2119   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5 16  1  0  0  0  0
  5 44  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 34  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  6  0  0  0
 14 35  1  0  0  0  0
 15 17  1  6  0  0  0
 15 36  1  0  0  0  0
 16 14  1  6  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  6  0  0  0
 18 16  1  1  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 33  1  0  0  0  0
 28 47  1  0  0  0  0
 29 32  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5491408

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
29
51
46
41
47
36
26
37
50
45
7
27
42
32
44
48
20
33
49
21
31
10
34
16
24
30
53
14
12
5
39
6
38
28
35
19
13
25
2
9
23
11
17
43
22
15
40
18
3
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.36
20 0.09
21 0.05
22 0.47
23 0.09
24 0.08
25 0.03
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
32 0.08
33 0.08
34 0.08
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
54 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 14 15 16 17 18 rings
6 23 24 26 27 30 31 rings
6 25 28 29 32 33 34 rings
6 7 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
195

>  <PUBCHEM_CONFORMER_ID>
0053CAD000000001

>  <PUBCHEM_MMFF94_ENERGY>
106.8994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
106.698

>  <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17401225841981989099
10675989 125 16964065005244713959
1100329 8 18268995457086424870
11045515 52 17901391091016368540
11582403 64 16770678931317652360
12156800 1 16127236995917412774
12160290 23 16819121875790653520
12422481 6 18042667563571338232
12788726 201 17543067888023528075
131258 43 18057342599907835054
13540713 4 18113621197265133769
1361 2 18340760451407158399
138480 1 18338799996657880264
13911987 19 18265635220602962718
140371 6 18267309729150199913
14659021 117 17255966667438293554
15081414 286 18194971734220536403
15082195 135 18340186563021204687
15230672 131 18119812667696416692
15420108 30 18049703399013012408
15439362 3 18408880754578188765
15664445 248 18127704742114168334
15927050 60 18124596637796680838
18681886 176 18412258411718309074
20642791 13 17981041912508354144
21120745 212 17766855926869208876
21304303 282 17408773950092036164
21796203 349 18050604834811855490
21857420 4 17977662013569639340
22149856 69 18261969544105667585
22393880 68 18198351847390938021
23559900 14 18337947905443116803
24771750 20 18334869328735983853
25019877 29 17632286845102056326
255183 313 17331983006010218195
3298306 158 18266748054765434348
38695281 34 18339641269013516632
4280585 95 18045213847685525242
46194498 28 18114462267382852173
463206 1 18340204068986558895
495365 180 18340761654188132809
5265222 85 17685510032568654068
5309563 4 18197496225249118830
57527585 103 17174945987764635506
6004065 56 18340193095212897735
6443956 14 18339923701757430240
653340 110 17333079232046066976
6669772 16 18127698338624170788
7399639 24 17695040238269304690

>  <PUBCHEM_SHAPE_MULTIPOLES>
623.4
9.61
7.14
1.28
14.15
1.47
-0.14
-0.75
-2
-9.96
-0.5
-0.45
-0.77
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1375.807

>  <PUBCHEM_SHAPE_VOLUME>
330.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 657-Beta-cadinene (Cadina-3,9-diene) (10657)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.0605   -0.2728    0.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3936   -0.2752   -0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7799    1.0417   -0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8846   -1.4842   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.9128    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.5747   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.0907    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    2.2818   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.1975    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.3662   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -0.2017    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.5442   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -1.8035    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    3.6222   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -2.6242   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.2943    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.1408   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.0070   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -2.3908    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.6175   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    1.0831   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.7530    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -2.4185   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678    1.8756   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    1.3495    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.1036    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -0.1596    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.8412   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -2.5340   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.2842   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.1064    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -2.7998    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -1.7993    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    3.7088   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    4.4490   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    3.7587    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -2.4603    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -3.3875    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -3.0148   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  1  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10657

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 -0.29
14 0.14
15 0.14
26 0.15
27 0.15
3 0.14
4 0.14
5 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 8 9 rings
6 1 3 4 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000029A100000001

>  <PUBCHEM_MMFF94_ENERGY>
24.3805

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689996060613423293
10967382 1 17979074117238201183
11578080 2 17460009848170163404
11680986 33 18341045315513634849
12553582 1 18409448046717146635
13140716 1 18411417289279891467
13538477 17 17756146683561740922
14178342 30 18197493137431507417
14790565 3 17836383552883531528
14817 1 13737983659750938253
15375462 189 18187373077626928634
15442244 35 18341337759979224867
15490181 8 17473265856200808852
16752209 62 17976533906043980255
16945 1 18194679263541809894
17990270 104 18267021833049844251
193761 8 18411136909599410460
19591789 44 16609143252524603062
19868273 325 18338520741931387382
20510252 161 17839179610873091360
20559304 39 18195809802166293531
20645476 183 17468496823573742342
20645477 70 18050559948678369695
20871998 184 18126287428380691246
20871998 22 18412545439786624038
21501502 16 18411986887668470381
21524375 3 17328577835393923700
22445834 79 18196660807276518891
2255824 54 17833553774940667781
23184049 29 18409722941750731522
2334 1 18339078293237427111
23388829 49 17911789486234054055
23402539 116 18127681639833021669
23419403 2 17394958470640854380
23526114 1 18339082695473365110
23530152 11 16969425695075443741
23552423 10 18122345941599549831
23557571 272 17985835826809453238
23598294 1 17975980856127346138
241688 4 18410294696339689089
257057 1 18337940247120879915
2748010 2 18412537725851098893
33824 294 17761208121984147259
34934 24 18410569599995266125
352729 6 17328866491576935368
43471831 8 17978506760812137392
54173680 148 18267023851763711638
6992083 37 18199487514174484083
7364860 26 18126006202512077062
7832392 63 18412549829501481609
81228 2 18196080050008815337

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.69
3.65
0.84
0.01
2.39
-0.14
-3.82
0.09
0.65
0.1
-0.38
-0.29
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.657

>  <PUBCHEM_SHAPE_VOLUME>
177.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 656-Beta pinene (14896)
 OpenBabel04122607053D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -1.1188    0.3259   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -1.1903    0.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0232    0.5574    0.8728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4594   -0.8001    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.6347   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.4529    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.8920   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.8484   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.8037    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    1.5288    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.8655   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.4229    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.4106    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.7246    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.5257   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.7092   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.8092   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.4891    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.6350   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.4490   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.9414   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.8982    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.4280   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.4714    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    2.4844    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.4746   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14896

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
25 0.15
26 0.15
3 0.12
6 -0.25
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00003A3000000002

>  <PUBCHEM_MMFF94_ENERGY>
38.3096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10363399877898491531
13024252 1 15359632718208809232
137420 1 9580150679619461795
15557651 10 17823988826721395789
16945 1 18269280058176750307
21040471 1 18200868586414559272
23211744 41 18114170913406425053
241688 4 17190674377072078338
29004967 10 17984703311861599179
369184 2 16445572000253118080
5084963 1 17677338186317280893
528886 8 18130216069331335936
68250623 7 18335126626930529707

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.48
1.6
1.25
0.08
0.23
-0.04
-1.02
0
-0.41
-0.19
0.24
0.04
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.464

>  <PUBCHEM_SHAPE_VOLUME>
119.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 655-Beta Eudesmene (beta-Selinene) (442393)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.9861   -0.9941   -0.1411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6520    0.4296    0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1072   -1.9856    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.8808   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.4492    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.1252    0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5272   -1.5442   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.3975    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4467    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -1.0266   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.9652    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    0.3150    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    2.5353   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.6133    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4350   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.3618    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -2.9826   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -2.0978    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.0279   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.8584    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -1.5914    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -2.4248    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.1490    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -2.2497    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.6301   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -0.7782    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.4352   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0332   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -0.3442   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.7501   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.9925    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    1.6545    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    2.8661   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    3.1721   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.4185    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.2761    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.9279    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    0.7551   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.2204   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  1  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442393

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 0.14
12 -0.28
13 -0.3
14 0.14
15 -0.3
2 0.14
33 0.15
34 0.15
38 0.15
39 0.15
6 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 7 rings
6 1 2 5 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006C01900000001

>  <PUBCHEM_MMFF94_ENERGY>
34.002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.163

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339359647976295456
10922523 26 18272939301920526574
11132069 177 18413110575730524241
11206711 2 18411978078732855021
11715629 250 18273209798892165590
12186901 62 18340221703794533732
12932764 1 17989201560286714458
13024252 1 17894623781973521903
13140716 1 18121500412472472097
13214271 11 18339639044183605499
13221675 6 18411138047543697626
13380535 21 18340780225436316306
13380535 76 18409729547368475235
13538477 17 17968661635128879226
13581323 91 18408319995284350560
14614273 12 18335693910526830669
15219456 202 17847066571235558670
15309172 13 17775573017904102431
15536298 74 18271246015354076082
15775835 57 18343587308786889977
16945 1 18409450288863557243
18186145 218 17988368078928069112
18981168 100 17897440597313930454
19786989 88 16773798112782193150
200 152 13406790051490717497
20510252 161 18343302569677538032
20511035 2 17692791719229884323
20525323 117 18411408518851171122
20645477 56 18060415854865781296
20871998 184 18272373096207743463
21296965 12 18341892927151186685
21486144 27 17203608220270600312
21501502 16 18266459806741257987
21524375 3 18412544280156146626
22802520 49 18058744498254417678
2306618 200 17458887301999522428
2334 1 17762056940222159225
23402539 116 18268134517284489870
23463225 33 18261109634763359138
23557571 272 18199207203034034591
23559900 14 18264773164494502390
2748010 2 18194405489473096647
296302 2 16008754636135345559
43471831 8 18334856095430496403
474 4 16735811218994182612
528886 8 18410007762496468451
53812653 166 18272928328099724328
53812653 8 18334299794418160710
57177213 63 18187934940832167954
69090 78 17632573872479092566
7364860 26 18126848192628911954
77492 1 17603868935703782580
81228 2 18054498377263064586

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.1
2.06
1.1
4.02
0.29
-0.34
1.42
0.91
-1.18
-0.17
0.38
-0.04
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.057

>  <PUBCHEM_SHAPE_VOLUME>
178.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 654-Beta Costol (12304104)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -4.3778    0.3224    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.1114    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9352   -0.3412    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0357    2.0219    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.8874    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.1121   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.0503    0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2070    1.4492   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.2850    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.1471   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.7147    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -1.2723   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -0.5098   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -2.0643    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -0.8510    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.7181   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.3131    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    3.0075   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    2.1982    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.0554   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -1.8729    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    2.1238   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    0.8369   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.1335    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    2.1237   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    1.4471   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    0.5142   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.1294   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    2.7351    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    1.7623    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.1315    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.8830   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -1.7250   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -2.0595    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -2.7254    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -1.2800   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -1.5790    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.1327   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.4844   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.9529    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  1  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12304104

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
80
76
29
69
58
21
77
30
19
15
18
35
82
74
73
42
54
28
26
81
17
83
78
16
53
71
24
22
32
70
84
3
41
68
79
23
75
61
62
25
66
39
7
85
49
59
40
55
47
56
8
6
31
63
2
33
67
44
60
14
43
64
65
50
72
52
37
38
46
13
11
12
10
4
34
51
57
48
36
27
20
5
45

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.14
13 -0.28
14 -0.3
15 0.42
16 -0.3
3 0.14
34 0.15
35 0.15
38 0.15
39 0.15
40 0.4
7 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
6 2 3 4 5 7 8 rings
6 2 3 6 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBBEE800000001

>  <PUBCHEM_MMFF94_ENERGY>
34.7416

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18341614866726223625
11067466 332 18334577970902186008
11086676 242 18341048523453265482
11578080 2 18117820141403180556
12553582 1 18342172228737691703
12616999 72 17458352973718899206
12932764 1 18413102875154842901
13140716 1 17833542775455790921
13221675 6 18342184366504712959
13296908 3 18113610188688953879
13705890 14 17167861933204792842
14178342 30 18123742325540649147
14817 1 11438229179602956004
15375462 189 18410577266532936675
161256 15 18341893004450347104
16752209 62 17987800675273046153
16945 1 18188202216636422588
18186145 218 18333448751054383839
19078846 21 18270402681102674265
19784866 140 18263661592677654846
19786989 88 17386571408633824277
20281475 54 18113901580861462075
20339313 130 18343026592332546059
20361792 2 18343012285828027855
20559304 39 18335980870351001082
20645477 70 18271794753239317647
20671657 53 17242170150441426546
20820808 20 17968955213339319316
21524375 3 17409907546817949072
21731516 1 18342731888730028247
22112679 90 18195534692568603016
2255824 54 18337957890899207942
232386 152 18195517108956675202
2334 1 18410565180595484705
23419403 2 15303836750626862369
23557571 272 17987518105153372226
23598291 2 17917706941945547407
2748010 2 18266721541790079677
6049 1 17458335330515246623
7364860 26 18060136587243882328
74978 22 17988643047108278687
8030462 33 18334573533852829253

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.16
1.99
1.45
5.79
0.25
0.31
-1.76
-0.12
-1.35
-0.52
-0.36
-0.17
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.134

>  <PUBCHEM_SHAPE_VOLUME>
185.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 653-Beta bisabolene (10104370)
 OpenBabel04122607053D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.0478    0.4709    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0800    0.5482    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.4342   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.6493    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6133    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -0.9933   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.4839   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.2668    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    0.4399   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.9386   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.8856    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    0.1982   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -0.8348   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.0141    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -1.9431    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.4767    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    1.4674    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.5802    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1033   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4251   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -0.4297    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.5290    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -0.7394   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.7181    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.1848    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.9792   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.5068   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -2.8884    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -2.1560   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -1.5113    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    3.7077    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    3.1486   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.9783   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.9477   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -0.1937   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -1.0425    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.7421    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -2.1211    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -2.8689    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10104370

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
133
85
30
173
143
171
99
157
45
204
201
195
33
186
114
210
155
185
126
46
91
78
196
205
153
110
65
108
167
156
100
145
121
127
212
111
124
13
72
41
82
208
53
102
34
47
187
35
93
197
16
40
134
83
76
136
75
161
209
115
106
66
58
176
163
18
181
120
105
122
89
90
44
101
202
26
194
57
128
141
193
166
86
103
92
79
190
191
10
117
113
25
168
152
165
4
142
107
97
55
129
206
160
131
211
67
132
154
135
50
164
73
69
7
29
43
189
27
139
49
17
177
188
182
64
3
56
180
198
6
21
54
118
24
48
116
2
94
170
81
68
149
130
179
70
5
19
63
158
28
140
80
192
98
183
203
12
32
207
159
71
151
200
104
184
84
112
87
178
74
8
109
59
62
52
147
88
95
175
96
42
39
9
77
119
11
31
20
51
60
199
123
61
38
150
169
172
36
146
37
14
15
22
174
23
125
137
162
138
148

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
3 0.14
31 0.15
32 0.15
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
3 13 14 15 hydrophobe
4 5 8 9 12 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
009A2E3200000001

>  <PUBCHEM_MMFF94_ENERGY>
14.8982

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18272371949425127432
11137873 295 18186804673196559073
12363563 72 18410298020802423596
12553582 1 18340781385383240006
12633257 1 15123504852070173123
12824470 246 18413108346610790849
12892183 10 15482406269351031463
13583140 156 13686292452791044677
14123255 52 8935003676457615582
14123260 362 11386369231287345151
1420 369 18341897376927579614
14251764 38 10811071835971304366
15342816 4 18341344378249560836
15375462 189 18273497866738614768
1798214 20 18333446538935314178
1813 80 18200327600781887509
18186145 218 14201406009741891732
19107657 9 8430316818438128758
19784866 240 18410859888645853471
200 152 18260267438805137614
20112054 13 10663824091384086875
20281475 54 18410860983535615504
20361792 2 18341893021514197869
20374829 77 18334852818475340107
20645477 70 18116144648410405457
20671657 53 18339364175130424585
20871998 22 18340480183479963633
20871999 31 16515680039957820783
22485316 2 18411139147044925288
22646028 28 18410856547103235686
231179 274 10447932771889612934
23402539 116 18335984181976157140
23402655 69 12901538044679319446
23403322 49 18334292054639329342
23526113 38 17896035619128071225
23559900 14 18260821618752351828
25 1 10737278065295012692
270888 7 9079123253864149046
27216 239 11095876086291875063
351380 3 18343022211429422766
4028521 119 12685090393053483966
4072396 5 16701757046321979351
465052 167 18198349640157880671
4921388 177 15936422134262807563
5262128 65 16081665429853408774
76465 3 18412262860786904042
7970288 3 18413107273049373622
83771 10 18411702109867417740
85463 6 17988915656876786502

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
9.71
2.24
1.14
7.14
0.87
0.01
-7.94
-0.2
-0.33
0.26
-0.77
-0.03
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.135

>  <PUBCHEM_SHAPE_VOLUME>
185.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 652-Beta amyrin (73145)
 OpenBabel04122607053D

 81 85  0  0  1  0  0  0  0  0999 V2000
    6.8461   -1.3626   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.9115    0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2163   -0.4916    0.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7871   -0.4961    0.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9755    0.6598   -0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4527    0.3937   -0.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736    1.8170   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.3309    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.8247   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -0.3197    0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0219    0.3088   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.1099    0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7333    2.0113   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -1.4040    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.9549    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.8897   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.6496    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.2402    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.1924   -0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1465   -0.0368    2.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.0007   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -2.0723    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -1.2771   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    1.0655    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -1.3173   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    0.1165   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    1.0168    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    1.0105   -1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.8538    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -2.1477   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.9950    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.9721   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -0.0339   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    2.8496   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.5050   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    2.4463   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    2.3288    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.7399    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    2.5265   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    2.7016    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.2439    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -2.4524    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -2.3885   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5845    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    2.9015   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122    1.4212   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.6622    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.1253    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.7925    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.9305    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.5840   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    1.0367    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.2852    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -0.5159    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.5233   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -1.0490   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    0.0121   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -1.8563    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -3.1186    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -0.9940   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -2.2915   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    2.0736    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840    0.7735    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    0.1106   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    0.5137   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    1.1138    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    2.0318    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048    0.4792    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    0.8252   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.6427   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    2.0968   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    2.8851    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.3585    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    1.8913    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7136   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -3.1748   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -2.1956   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0710   -2.0363    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -3.0241    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -1.4725    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -1.1723    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 81  1  0  0  0  0
  2  3  1  1  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  1  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  6  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  2  1  1  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  6  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  6  0  0  0
 10 23  1  0  0  0  0
 10 38  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 29  1  1  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  6  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 26  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73145

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
14 0.14
18 -0.29
19 0.28
5 0.14
50 0.15
8 -0.28
81 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
3 11 27 28 hydrophobe
3 25 30 31 hydrophobe
6 10 12 23 24 25 26 rings
6 2 3 4 6 7 9 rings
6 2 3 5 8 14 18 rings
6 4 6 11 15 19 22 rings
6 5 8 10 12 13 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00011DB900000001

>  <PUBCHEM_MMFF94_ENERGY>
142.5818

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12607402191886487846
10595046 47 18411138034642880494
11524674 6 16343701041486457143
11545043 162 17346598556200572401
11578080 2 17344335911953284778
12011746 2 17821728342499655775
12107183 9 17763466114902790441
12166972 35 18272373100223649368
12236239 1 18343303660477813980
12516196 113 18411980269266577944
12596602 18 17988924474676961920
12788726 201 18191024508693753152
13533116 47 18270118044792871000
13583140 156 16558746772330678721
1361 2 18409730655887197598
13782708 43 16917066672309235119
14347332 77 18342173371631093341
14528608 73 18259704505889251598
14787075 74 18333733506990378953
14790565 3 17968667007869696692
14840074 17 17458068166011273055
14856354 85 17703794721684622773
14955137 171 17775282772309021328
15082195 135 17751091421207965676
15183329 4 18186520990517221270
15788980 27 18113902632526945713
15799311 1 18200888287356115359
17349148 13 18272374178597550089
17844677 252 17704072897535937880
17857418 61 18409727365577453135
18681886 176 18411415137859959200
18927931 339 17917993893617412039
19958102 18 18187641409887831222
20028762 73 18412820274765682838
20775438 99 17549234370566509511
21033648 29 15195280876910733019
21236236 1 18411139121791956371
21267235 1 18335424595515190515
21424621 283 13840807883643717231
221357 26 18334573538200667500
22393880 68 18114453470683304445
22950370 63 18412263913048636300
23522609 53 18194994926480289660
23559900 14 18262516021752011441
23569914 152 16451460688269161231
23569943 247 18046346332326489682
24771293 8 18335135440831675060
3004659 81 18260268517422294610
34797466 226 17417817287665699296
350125 39 18409729556506906033
3633792 109 18260257560865679917
397830 11 16557885948931029034
4015057 19 18040724700544120913
4073 2 17967822672954192458
4325135 7 18259704480398977526
4340502 62 13912321283154215888
497634 4 18341332210850180765
504579 68 18336536175763516543
5104073 3 18342736295382279320
6086070 43 17845921975800852665
7495541 125 17847057809027696680

>  <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.73
2.35
1.6
1.45
0.15
-0.03
5.51
4.19
-0.81
0.02
-0.04
-0.07
-1.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1334.683

>  <PUBCHEM_SHAPE_VOLUME>
351.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 651-Bergenin (66065)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -1.3239    1.1579   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.4806   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -2.1696    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    0.1998    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    3.6127   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    2.2341   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -3.7524   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    1.9714   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.5328    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.2246    0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7819   -0.0792   -0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9197   -1.2248    0.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4951    0.1580    0.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7266    1.2596   -0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7073   -0.1572   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.6503    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.4245   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.6530   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6838   -1.5464    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    0.8582   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.4027    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    2.5642    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -1.1533    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4570    0.3266    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    1.1800   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.8125    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    2.8170   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -2.1301    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    0.0519   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.5236    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    3.4504   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    2.8785   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.3510    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    1.8618    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    2.8916    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    3.4385    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  6  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  6  0  0  0
 12 10  1  1  0  0  0
 12 26  1  0  0  0  0
 13 12  1  6  0  0  0
 13 27  1  0  0  0  0
 14 13  1  1  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66065

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.42
12 0.28
13 0.28
14 0.28
15 -0.14
16 0.28
17 0.09
18 0.63
19 0.08
2 -0.43
20 -0.15
21 0.08
22 0.08
23 0.28
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.4
35 0.45
36 0.45
4 -0.68
5 -0.68
6 -0.53
7 -0.57
8 -0.36
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 10 11 12 13 14 rings
6 15 17 19 20 21 22 rings
6 2 10 11 15 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_CONFORMER_ID>
0001021100000001

>  <PUBCHEM_MMFF94_ENERGY>
81.0392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.115

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16754092962080227158
10608611 8 18410575037534678141
10616163 171 18409170986987395479
10646746 165 18410576175933029180
10967382 1 18410295770165902439
11370993 70 18411411800142966320
12173636 292 18411696625262661972
12390115 104 18199206133629648568
12403259 226 18341612676087135521
12403260 363 18410846651166133503
13140716 1 18337386054917037616
138480 1 17691124833864481942
14178342 30 18334013860948892201
14223421 5 18410018702094591243
14466204 15 18267013965270969738
14790565 3 18408893928033994700
15042514 8 17976823417131965722
15196674 1 18338237170994857346
15256400 18 18410572894704706552
15442244 35 18264488377855010658
16945 1 18050004690773355422
18186145 218 18130517370193563520
19591789 44 18410858754848346782
20510252 161 18271248329972014929
21267235 1 18409740538210793590
21279426 13 18051698742087240366
21524375 3 18273496779653238838
2334 1 18410293644346793652
23558518 356 18187372012812376265
23559900 14 18196648497525994442
238 59 17250294364544254973
2748010 2 18409450284595048422
335352 9 18410294679312878814
350125 39 18410579495985063940
5104073 3 18409450322933250123
5939293 188 17834671595834639503
59755656 215 18336830771469586423
7097593 13 17607789626454322146
7364860 26 18269277854732394822
7808743 9 17979631566062008664
81228 2 17550932028866393058
9709674 26 18267308638429479775

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.51
7.83
3.82
0.76
0.3
0.13
0.11
3.19
1.52
-0.32
-0.11
0.06
0.12
1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
915.054

>  <PUBCHEM_SHAPE_VOLUME>
227.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 650-Bergapten (2355)
 OpenBabel04122607053D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.6797   -1.9443   -0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -1.3565   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.3600    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -0.9732   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.1198    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.5239    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0226    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.2343   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.8442   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.7702   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.2254    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    1.4046    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -1.0519    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.9089    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.5319   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    3.1410   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -2.8311   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    1.1222    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    2.4699    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -1.4706   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    1.5622    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    4.1889   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    3.0488   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    2.8395   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2355

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 -0.14
15 0.71
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
3 -0.36
4 -0.57
6 0.03
7 0.08
8 0.14
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 8 11 13 rings
6 2 6 9 12 14 15 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000093300000001

>  <PUBCHEM_MMFF94_ENERGY>
51.0463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.579

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18199490838463425076
10967382 1 18339360893479797000
11132069 177 18269267976507554458
11471102 20 18410849988719784391
11680986 33 18265617778223327896
11806522 49 18412259571111078143
12032990 46 18341054012606352294
13132413 78 18412547578575043988
13140716 1 17979067507347044426
14144814 61 18412825763611846755
14648413 74 18190744334801235512
15196674 1 18412544279929000938
15442244 35 18340770351364473193
15536298 74 18273213135965840048
16945 1 18338240473835179586
193761 8 17978510067931634978
200 152 17988912371923124439
20511035 2 18056193815824336358
20559304 39 18411140280942632700
20645477 70 18263917908046960767
20671657 1 18267872867845279373
21029758 27 18335148582845161396
21267235 1 18340496594444409046
21501502 16 18268152144151707503
221490 88 18263931114739262059
2334 1 18411981321528206218
23402539 116 18341321189789922030
23419403 2 15255716723053031246
23463225 33 18338517439365306674
23552423 10 18266176317292873677
2748010 2 18340764828168373310
3071541 12 18266463298418093028
3071541 158 18334856129858520604
335352 9 17835804092911339494
5104073 3 18341049635976552451
528886 8 18340762633455987370
6992083 37 18197232347012058417
7364860 26 18268992162261251760
81228 2 18049737225890352112
8809292 202 18261396688871400163
90316 7 18045487639329688488

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.8
2.57
0.66
2.31
1.8
0.02
-2.3
-0.02
-0.87
0.43
-0.06
0.16
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
686.466

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 649-benzyl benzoate (2345)
 OpenBabel04122607053D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0384    0.5677   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    2.4489    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.4999    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3848    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.2801   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.0929    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    0.0951   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.2167   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -0.7297    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.7276   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.7551    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -1.0932   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -1.1399   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -0.1431    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -1.9914   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -1.5163    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.0296    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0313   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.4046    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    0.4086   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -1.0514    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -1.0476   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.8210    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.5085   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -1.7807   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.2266    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -3.0609   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -2.2157    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2345

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
19
15
6
9
12
21
18
8
4
20
2
5
3
17
13
10
16
7
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 0.42
5 0.09
6 -0.15
7 -0.15
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 6 7 9 10 13 rings
6 5 11 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000092900000001

>  <PUBCHEM_MMFF94_ENERGY>
43.7677

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18408886239356342601
11458722 379 18334296461418492363
11543360 7 15430319182570985451
11578080 2 17605248797075201348
12032990 46 18339928211799982741
12236239 1 17749391434470725910
12346177 29 18341602712079604541
12363563 72 18341336664208643940
12403814 3 13254796815774041787
12553582 1 18334294270926661897
12555020 224 18410001157601911791
13167823 11 18186239532551451306
13675066 3 17560798831533826601
13862211 1 18411697729987401335
1420 369 18411701010461401979
14252887 29 17060342899075150902
14386348 63 18060703875119514926
14576447 43 17894914010462931498
15239191 94 18333730234230548002
15880784 105 16487249993399766319
15885798 251 18412263960657390449
16752209 62 18188478091302826953
17804303 29 18413108377066101113
17834072 8 18260541221901518941
1798214 20 17894627063101747754
18186145 218 13190335764325136213
18915474 69 18113623412687659958
19107657 162 18201720652239236366
19141452 34 17988924509348079455
193927 3 18337681900669892659
19862831 5 17385442124334865688
200 152 16877942715851252092
20281475 54 18411705391206711544
20291156 8 18334012821561622757
20374829 77 18410291419559106391
20403669 9 18341896302943019535
20432913 95 16917350333229035758
20645477 70 18337109084954728078
21267235 1 18408611378977687371
2215653 11 18202000997792457895
22646028 1 18113898256113435714
22646028 28 18334574650723758650
22959321 94 18409443683056163002
23402539 116 18272081661334086557
23402655 69 13912323473692797454
23403322 49 18410857668110825031
23559900 14 18413105086942109544
26918003 58 17561361768692004034
3004659 81 18186803586596259094
3060560 45 15068623786464671890
314173 41 18336833081782209096
351380 3 18187085057046153723
4325135 7 18334858347058501980
4921388 177 15430329074060081875
5104073 3 18341898540926696249
5281201 14 13695863693269384362
559249 180 18042396933207188403
573450 72 18334008354874756345
5924683 9 16773223115656880431
67856867 119 18187928451833306036
960060 61 17458063785123336998
9709674 26 18192995048225753531

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.73
1.81
0.98
0.73
0.22
0
-4.88
0
-1.31
0
1.34
-0.13
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.521

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 648-Benzyl Alcohol (244)
 OpenBabel04122607053D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7427    0.0002   -0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.0002    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -0.0001    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    1.2079    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -1.2082    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    1.2081   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.2079   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.0002   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.8799    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -0.8828    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    2.1555    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -2.1559    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    2.1486   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.1484   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.0003   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.7034   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
244

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
2 -0.14
3 0.42
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000000F400000001

>  <PUBCHEM_MMFF94_ENERGY>
18.7456

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16732976518407068417
16714656 1 18410576184216904725
18185500 45 18261101989336378835
20645464 45 17916850405191731970
21040471 1 18267012856562888449
23552423 10 18188207581251275778
29004967 10 16343701045279990650
369184 2 18412252939581138634
5084963 1 18272369775913199944

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.06
1.36
0.71
1.48
0
0.01
0
0.45
-0.56
-0.03
0.19
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.495

>  <PUBCHEM_SHAPE_VOLUME>
92.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 647-Benzoic acid,2-benzoylhydrazide (13085)
 OpenBabel04122607053D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.3950   -1.9404   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.9476   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.1903    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.1829    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -0.2922   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.2989   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.7631   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.7601   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -1.1998    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    1.1961    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    1.0376   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -1.0409   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -0.7574    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.7536    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    1.4799   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -1.4835   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    0.5823    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   -0.5863    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -2.2448    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    2.2432    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.7592   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.7655   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    1.1424    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.1380    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.4559    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    1.4519    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.5215   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649   -2.5254   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.9265    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.9307    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13085

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
4 -0.43
5 0.09
6 0.09
7 0.54
8 0.54
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0000331D00000001

>  <PUBCHEM_MMFF94_ENERGY>
51.6006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
31.976

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410574002341902392
10968037 39 18410855478109929831
11287383 113 18409731767955874250
11315181 36 18273497883966132313
12107183 9 17618222810474218241
12166972 35 17894634755815904580
12236239 1 18410856559639789589
13167823 11 18409445864899874162
13533116 47 17168134595219732434
1420 363 18113624490576738795
14341114 176 18409733932840911444
14528608 73 18411703222506560188
15196674 1 18410855464423129135
17834072 33 18413388752161814897
17844677 252 18412270505981983592
19489759 90 15213014943052653645
200 152 18343301465960295097
20645477 70 18410012092440979830
21267235 1 18410018727500450142
23402539 116 18187361025943031247
23536379 177 18410573972266549569
23557571 272 18341616970975739069
23559900 14 18270671087074600193
239999 70 18201726111570503086
26918003 58 17675928702873817233
300161 21 18408317770586119807
3004659 81 18410013213442917594
34797466 226 17346608516077127620
351380 180 18261110777277309888
3545911 37 18407761439319719940
4073 2 18041286551001615730
4214541 1 18411418380476053289
42788 4 18410856559645064354
4325135 7 18410855477313306021
474229 33 18411418431662453870
5104073 3 18410855455838476664
5283173 99 17895744098560550181
542803 24 18260548922118510313
59755656 215 18343027653685814990
67856867 119 18262802993949446133
7495541 125 18131346444947665672
77779 3 18412263908790475341

>  <PUBCHEM_SHAPE_MULTIPOLES>
348.73
15.12
1.66
0.65
0.13
0
0
-0.03
-0.72
0
0.12
0
0
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
748.699

>  <PUBCHEM_SHAPE_VOLUME>
191.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 645-Benzocycloheptatriene (136080)
 OpenBabel04122607053D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.2809   -0.7002    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.5057    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.7096    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.3846    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.2301   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.3919   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    1.5304    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -0.6921   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.6962   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.0177   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.2024    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.3374    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -2.5771    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -2.4703    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -2.0844   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    2.4791   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    2.5145    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.2368   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    1.2397   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.0734   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    1.9360    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
136080

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.14
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.28
20 0.15
21 0.15
3 0.03
4 -0.15
5 -0.29
6 -0.15
7 -0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 3 4 6 8 9 rings
7 1 2 3 5 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002139000000001

>  <PUBCHEM_MMFF94_ENERGY>
32.3123

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.157

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408889533358862717
12423570 1 15889973643551985784
12524768 44 18412266116514591271
12897270 3 18410292535944563879
13380535 76 18194678400717802032
14128692 85 18343582923519733630
14325111 11 18410011052499549621
15775835 57 18261963946302011613
161256 15 18339641247580748241
16945 1 18410855468749751457
17844478 74 18113914779153245593
18185500 45 17976256842125452098
193761 8 15600889277382840057
19973954 147 18410858775858862021
20201158 50 18413388743724887182
21040471 1 18336262465496819824
21501502 16 18411136943715919053
23402655 69 18341037546281930205
23552423 10 18334295387470426669
23559900 14 18270120086047165814
241688 4 18408888399587957048
2748010 2 17185595161405701713
5084963 1 18341617056880073760
528886 8 18411133640886075083
53812653 166 18341608239570743088
63268167 104 18410859819551706936
66348 1 18410573955091954836

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.98
1.83
0.72
0.39
0.01
0
0
0.7
-0.2
-0.15
-0.11
-0.04
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.573

>  <PUBCHEM_SHAPE_VOLUME>
117.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 644-benzenesulfonyl chloride (7369)
 OpenBabel04122607053D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3064   -0.0066    1.7484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    0.0033   -0.2163 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    1.2762   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.2627   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    0.0005   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.2074   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.2085   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.2052    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -1.2108    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.0040    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    2.1607   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -2.1598   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.1448    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.1521    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -0.0057    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7369

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 1.49
3 -0.65
4 -0.65
5 -0.01
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001CC900000001

>  <PUBCHEM_MMFF94_ENERGY>
13.7263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342451595037973107
12423570 1 9705241395888557144
12524768 44 18336551611227118389
12716758 59 18270679766675516691
12897270 3 18267316485033672612
12932741 1 17132117973868477812
14325111 11 18410863139867472677
16945 1 18188770539926032611
19973954 147 18411708668282433397
20645464 45 17703496761990492186
21040471 1 18339642218253939077
23552423 10 18334019384303449031
2748010 2 18340773650163042271
29004967 10 16128661825083715439
3248919 1 18411132545827650589
369184 2 17167856482875262049
5084963 1 18271531879364941337

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.78
4.09
1.45
1.04
0.11
0
0.39
-0.01
0.46
-0.29
-0.2
0.97
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.975

>  <PUBCHEM_SHAPE_VOLUME>
121.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 643-benzenesulfonic acid ; methyl ester (6630)
 OpenBabel04122607053D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.3765   -0.0040   -0.4566 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.0027    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.2712   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.2591   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.0007   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    1.2086   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.2075   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.2113    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.2047    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    0.0047    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    0.0017    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    2.1605   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -2.1617   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.1528    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.1440    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.0068    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    0.8985    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.8930    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -0.0012    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6630

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.46
3 -0.65
4 -0.65
5 -0.01
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000019E600000001

>  <PUBCHEM_MMFF94_ENERGY>
14.5302

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342741853301905779
12716758 59 18270407075012434323
12932764 1 17203338801150934631
15219456 202 17917429787574138682
16945 1 18272660094638971173
20201158 50 17988921167309277835
20645464 45 17775283867625518699
20871998 184 18129379461516450631
21040471 1 18339370639008453061
23402539 116 18270099285040042277
23552423 10 18334307452292342439
2748010 2 18122354475762857751
3248919 1 18411142437269208661
369184 2 17132114615562793923
5084963 1 18198639751875362775

>  <PUBCHEM_SHAPE_MULTIPOLES>
212.62
4.93
1.39
1.01
1.43
0
0
-0.01
-1.53
-0.53
0.21
0.86
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.59

>  <PUBCHEM_SHAPE_VOLUME>
126.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 642-Benzenepropanamine (16259)
 OpenBabel04122607053D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.3364    0.0042    0.8189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.0102   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.0128    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    0.0043   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.0194   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -1.2064   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    1.2096   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.2121    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.2039    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.0070    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    0.8857   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.8644   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9063    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.8548    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -0.9222   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    0.8469   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -2.1503   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    2.1577   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -2.1548    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.1422    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -0.0702    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.8131    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.0114    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16259

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.36
22 0.36
23 0.15
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00003F8300000001

>  <PUBCHEM_MMFF94_ENERGY>
13.8986

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342461469167851369
12251169 10 18410294722346752492
12932764 1 17530961380570403140
13024252 1 14490190501484132597
14325111 11 18341052934616709062
15219456 202 17917439665914562838
20645464 45 17917435319296733335
20871998 184 18201164359538332895
21119208 17 10664103350426678776
23402539 116 18271799130143178085
23552423 10 17683540789513993141
2748010 2 17976841795702557829
369184 2 18343585131428342383
75552 356 18409171029900054231

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.19
1.21
0.83
6.56
0
0.03
0.01
-1.77
-1.03
0
0.27
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.642

>  <PUBCHEM_SHAPE_VOLUME>
117.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 641-Benzenedicarboxylic acid dimethyl ether (8441)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5347    0.7895   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.7895   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.4962   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.4962   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.1884    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    0.1883    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.1027    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.2911    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -1.2911    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.1028    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.3848   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.6687   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.6685   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.9873    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    2.3057    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.3057    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.9873   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.1447   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.1451    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    1.6755   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -1.6752   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -0.1446   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -0.1448    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8441

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000020F900000002

>  <PUBCHEM_MMFF94_ENERGY>
42.2317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18408600375012648301
11471102 20 18410007728126005046
11806522 49 18410009979121521199
12032990 46 18411704253135206743
124424 183 9151173151699711063
12932764 1 16844995853855752207
13380535 76 18409168835499203386
13690532 89 18408885126733076531
14123238 8 18410575106137915404
14325111 11 18410573959386961088
14993402 34 18410855481602998431
15196674 1 18410573946496745477
15536298 74 18341895156534729134
18186145 218 18114744828516705342
18522853 276 18412546518092336809
193761 8 17762337324240207875
200 152 18201712964864844621
20510252 161 18272090457042013033
20645477 70 18341613659993940198
21267235 1 18410583889467712318
22485316 2 18408601448612118895
23402539 116 18342731935932321213
23402655 69 18341043039407795637
23463225 33 18336827498509451094
23559900 14 18340767027809093054
366044 4 18410011061089536258
449060 50 18341330076240618700
4990 188 17988652874093575046
5104073 3 18410575037418439632
537710 114 18410298038156736444
69090 78 18272649082090000023
8809292 202 18187369891315238835

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
8.75
1.45
0.59
0
0
0
0
0.01
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.104

>  <PUBCHEM_SHAPE_VOLUME>
150.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 640-Benzene-1-methoxy-2-methyl (33637)
 OpenBabel04122607053D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.8944   -0.3225   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.6661   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.3354    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -2.4485    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.6758   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.6766    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.7629   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.4334   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    2.1660    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -3.1086    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -2.6831   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.6829    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.9417   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.7212    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.3661    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.3662   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.3289   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33637

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.14
3 0.08
4 -0.15
5 -0.15
6 0.14
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000836500000003

>  <PUBCHEM_MMFF94_ENERGY>
31.245

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 14635141348024181692
16714656 1 18410013268639169460
16945 1 18338799047211605957
18185500 45 17689437512890729846
193761 8 17906453221233723845
20871998 184 18056204806550980870
21040471 1 18410573972414313764
23552423 10 18120377557676576799
241688 4 16393520660000372347
2748010 2 18410015394595136175
369184 2 18410288129535094880
5084963 1 18202562852149468672

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.9
2.12
0.61
1.66
0.95
0
-0.89
0
-0.39
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.457

>  <PUBCHEM_SHAPE_VOLUME>
105.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 639-Benzene-1,2,4,5-tetramethyl (7269)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2081    0.6974    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6974    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.6974   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6974   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.3948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    1.4655    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.4656   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.4656    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.4654    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.4823    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    1.2339    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    2.5471    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.2342   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.5473    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -1.2321    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -1.2363   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    2.5472   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.2342   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    1.2341    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -1.2368    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -1.2310   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -2.5470   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7269

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
11 0.15
12 0.15
2 -0.14
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001C6500000001

>  <PUBCHEM_MMFF94_ENERGY>
26.3773

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265897037023547605
12423570 1 16043060154936642295
12897270 3 18266740379437050965
13380535 21 18338812164036602596
14325111 11 18410575097553528384
16945 1 18194683652977228934
193761 8 18410575088958046215
19973954 147 18410575088958085184
21040471 1 18410856563977214724
21501502 16 18410856563940031621
2334 1 18410575119022817286
23402655 69 18341033200054341839
23552423 10 18333452045014653486
241688 4 18335701611292299296
2748010 2 18410573985151451303
29004967 10 18118406373972639731
5084963 1 18273214200811897850
68250623 7 18410578383198183110

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.68
2.06
0.62
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.481

>  <PUBCHEM_SHAPE_VOLUME>
115.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 638-Benzene-1,2,3-trimethyl (10686)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.7581    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0605    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.3341   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.2539   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    1.8931    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.8937    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -2.6715    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -2.6718    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.6271   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.1178    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -0.0974   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.2804    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.5216   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.2795    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.5209   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.0964   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10686

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.15
15 0.15
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 0.14
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000029BE00000001

>  <PUBCHEM_MMFF94_ENERGY>
25.1206

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11040611483547590577
16945 1 18410575084663169863
18185500 45 18266457607464632303
193761 8 17689997838687750507
21040471 1 17906171003175014405
23552423 10 17973454204345682670
241688 4 18410856529580527457
2748010 2 18410006645752334237
29004967 10 18263364857412771737
5084963 1 18202565081169001522

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.67
2.24
0.62
0
0.03
0
-0.69
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
380.415

>  <PUBCHEM_SHAPE_VOLUME>
104.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 637-Benzene, 2-tert-butyl-1,4-dimethoxy (88792)
 OpenBabel04122607053D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.1323   -1.1904    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.2907    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.3147    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    2.8299   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.4712   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.5707    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -0.9544    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.5728    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.5082    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -2.0352    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -1.8122    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -2.5539    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    1.0672   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    3.6904   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    2.9448   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    2.9570    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    1.3568   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    2.4038   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.6642   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    2.4897    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.5489    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    0.7355    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.5717    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -3.0742    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.6574    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -2.5542    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -3.0756   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -3.0717    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.5936    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    1.0505   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.5899   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88792

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.28
14 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
4 3 5 6 7 hydrophobe
6 4 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00015AD800000002

>  <PUBCHEM_MMFF94_ENERGY>
70.8663

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267021845887176092
10967382 1 18410855447280202659
10980938 120 18410014364071997385
11680986 33 18411136960912048003
12423570 1 10717981722411778360
13140716 1 18410573964051492771
13380535 21 18263378034546612915
13380535 220 18047477729352899524
13380535 76 18193265510837810323
14648413 74 18336549407946046275
15490181 7 17981611781443202982
15490181 8 18047185538216416410
16945 1 18050287269282373831
18186145 218 18130798888383957617
193761 8 18266458883175946915
20510252 161 17765427648221791362
20511035 2 18342173409742895767
20671657 1 18411704317612320789
21040471 1 18122344841692341580
21130352 189 18337668599108483195
21501502 16 18337390551690079431
2334 1 18410575132240249423
23402539 116 17981310201767187271
23419403 2 17976789057683254548
23552423 10 18337110197399139711
2748010 2 18337101272578171109
305870 269 18268422615227144080
3071541 12 18411140242277312580
3071541 158 18189618241636649935
3071541 250 18267037075851997574
53812653 166 18341614870931663120
63268167 104 18411708681436230761
7364860 26 18343300387849839034
81228 2 17618237108626444698

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.35
3.04
0.83
3.58
0.23
-0.01
-0.3
0.02
-1.79
0.03
-0.5
-0.34
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.042

>  <PUBCHEM_SHAPE_VOLUME>
161.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 636_20788604
 OpenBabel04122607053D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.3900   -0.1120   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.1120   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1770   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1770   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.1400    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.2080   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.1170   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.2280   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.1400    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.2280   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.2080   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.1270    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.1170   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.8303   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.1270    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.8303   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    2.8095   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    0.0801   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.7531    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    0.8135   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.7531    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    0.8135   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.0215    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.1840   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.0215    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.1840   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    2.1865    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -1.9955    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.1985    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.8207   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.8761   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.2542   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -1.9955    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.8207   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.8761   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.2542   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.9729   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    2.5499   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    3.6178   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.1317   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.9540   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.8697   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
20788604

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOQAACAAAAAACAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-methyl-benzene;1-ethyl-4-methyl-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene

>  <PUBCHEM_IUPAC_NAME>
1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-methyl-benzene;1-ethyl-4-methyl-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-methyl-benzene;1-ethyl-4-methyl-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H12/c1-3-9-6-4-8(2)5-7-9;1-3-9-6-4-5-8(2)7-9/h2*4-7H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OAKLJRDENDQQEC-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
240.187800766

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C.CCC1=CC=CC(=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C.CCC1=CC=CC(=C1)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.187800766

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  8  8
10  12  8
13  15  8
2  10  8
2  9  8
5  6  8
6  13  8
7  11  8
7  12  8
8  15  8
9  11  8

$$$$
NMPC 635-Benzene, 1-ethyl-2,4-dimethyl- (13403)
 OpenBabel04122607053D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.8546    0.3064   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.9507   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.4522   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    0.0803    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0638    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    1.4504   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    1.3373   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.1895   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.6174    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -0.0399    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    1.3294   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.3899   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -2.0416    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    2.4364   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    2.2360   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -3.0774    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -2.1415    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.3515   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.2436    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    0.7264    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    1.5089    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.8781    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.1982   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    0.8627    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13403

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
13 0.15
14 0.15
15 0.15
2 -0.14
3 0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 1 2 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000345B00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.7845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336830792791584625
12423570 1 18113900459331568364
13380535 21 18193004926719209940
14325111 11 18410854347816216565
14993402 34 18410007732463209453
15310529 11 16660638527619196708
161256 15 17909841933013002647
16945 1 18409443674492660644
193761 8 17905325478606628212
20871998 184 18200594833699779062
21040471 1 18410855477313377316
21501502 16 18193557998121016036
23235685 24 18341608196457442064
23402655 69 18050545384671031845
23552423 10 17971186169586851334
2748010 2 18194115450532096844
29004967 10 18114467760071094657
5084963 1 18272077310363196053
528886 8 18411693270824482305
68250623 7 18119255209881579350

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.11
1.76
0.74
0.51
0.68
-0.05
-0.67
-0.87
-0.38
0.1
-0.25
-0.06
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
418.414

>  <PUBCHEM_SHAPE_VOLUME>
116.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 634-Benzene, 1, 3-dimethyl-  (7929)
 OpenBabel04122607053D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.2079   -0.3369    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.3365   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.0580    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.0583   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -1.0822   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.0820    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.1217    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.6128    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.6135    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.8417    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -0.5045   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.2975    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.0276   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.0252   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.5025   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -1.3014    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7929

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.15
12 0.15
2 -0.14
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001EF900000001

>  <PUBCHEM_MMFF94_ENERGY>
18.3641

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340472409746893970
14128692 85 18411144644787511742
18185500 45 18410012126125121195
21040471 1 17041479990573336805
23552423 10 18260272906356638158
241688 4 18409166580203373992
2748010 2 18410851066382048828
29004967 10 18263645241488758283

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.91
1.74
0.62
0
0.51
0
-1.43
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
336.122

>  <PUBCHEM_SHAPE_VOLUME>
91.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 633-Benzene, 1, 2, 4-trimethyl- (7247)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.7339    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -0.5461    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.0781   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -1.5674    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -1.2554   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    1.8974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.9047   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.1373    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -2.6115    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -2.0602    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.8801   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.8479   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    1.8500    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.5093    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.5127   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.9901    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    1.3323   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.5439    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.3810   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7247

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.15
12 0.15
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001C4F00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.3612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410011048167555613
12423570 1 17751650853029244084
12897270 3 18411134757572336263
14325111 11 18410575063715880036
15310529 11 14548752702329040986
16945 1 18338517542233486214
18185500 45 18123187071894321783
193761 8 18122626054713197795
21040471 1 18194682562129564164
23402655 69 18268411474931493237
23552423 10 18189058607582947902
2748010 2 18267306438999678574
29004967 10 18262805184530005235
5084963 1 18202005459989171490

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.4
1.81
0.62
1
0.22
0
0.22
0
-0.72
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
379.328

>  <PUBCHEM_SHAPE_VOLUME>
103.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 632-Benzene, (1-propyloctyl) (20654)
 OpenBabel04122607053D

 45 45  0  0  1  0  0  0  0  0999 V2000
    1.4787    1.0404   -0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0828    1.4250    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.5973   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    1.9555    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.9070    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -0.4342   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.0592   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.7407   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    0.4655    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.0905   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -1.0736    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -0.3321   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685    2.6695    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -2.4430   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.4260    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    0.0499    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -3.1106    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.2420   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    2.4818   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    1.3654    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.7929   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.4768   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    3.0040    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    1.7866    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.7477    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.9699    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.0014   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    0.1815   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388    1.9125   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.7163   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852    1.5333    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.3339    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165   -1.4016   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285   -0.1867   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.5821   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -0.5737    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    2.4958    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    2.5007   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    3.7182    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.9764   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -2.9449    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -0.1201    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6550    1.1057    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317   -0.5501   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -4.1633    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  6  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20654

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
192
222
26
57
223
220
225
152
112
166
188
212
43
218
118
175
230
176
142
198
195
126
149
124
75
65
15
231
94
221
140
87
197
228
183
83
123
219
211
184
226
135
30
186
161
88
203
227
157
7
160
153
120
92
182
16
48
229
144
130
205
199
165
187
103
9
4
76
181
128
185
122
60
110
224
121
61
178
34
129
73
170
55
105
193
155
202
136
3
168
37
29
210
36
189
215
93
200
54
50
114
68
72
194
132
58
125
169
190
204
139
214
45
150
64
78
131
97
216
116
141
207
66
51
2
209
91
5
206
208
111
42
11
100
40
134
173
177
63
172
19
22
14
98
113
74
32
117
56
180
127
162
159
38
23
52
25
163
217
44
171
35
85
146
69
95
12
196
143
18
106
107
79
99
13
145
158
137
201
59
21
10
191
154
53
28
82
81
27
174
115
80
213
33
156
46
86
31
62
147
20
77
49
119
6
109
17
41
84
47
133
67
164
167
151
70
8
96
102
101
89
71
90
24
39
179
148
138
108

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.15
14 -0.15
15 -0.15
17 -0.15
35 0.15
36 0.15
40 0.15
41 0.15
45 0.15
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 16 hydrophobe
6 6 10 11 14 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000050AE00000001

>  <PUBCHEM_MMFF94_ENERGY>
24.2101

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17766287479521244353
12730499 353 18337116747350489985
12788726 201 17346891031205811001
13073987 5 18411986841505706705
13167823 11 18341612595358424127
13533116 47 18343864403709212179
13836976 161 18188492487912163404
13911882 115 18261404398506150891
13955234 65 18341890792367740016
17844677 252 18337677408835824901
17859628 70 18339924801327522151
19427546 62 18264490774394365140
20369508 70 18335417903117464115
20554085 129 17987505069991238552
20645477 70 18411418380486356159
21049683 118 17980455070042717456
21054139 6 18125993004378354823
21065198 48 18202289065945329657
220451 1 17989488550697622741
22224240 67 18338509871643935488
23081809 10 17775564218465652821
23557571 272 16805597028123342365
239999 70 18412547587080498159
312423 11 18200319810222811273
33824 294 18408322189717168216
3421961 26 18338232657168806619
34934 24 18272649103701700885
4073 2 18262524796928983435
42630746 31 18410855464671152912
4340502 62 18334294305354984869
465052 167 18342181021221581551
5104073 3 18338520734217393529
59755656 215 18409172121048912852
6025842 7 18412262839401673631
621550 34 18260821613903555573
7364860 26 18412544276145619598
81228 2 16829793731951101968
81539 233 18335415794662990444
94968 8 18262521381712889319
960060 61 17822301137209385087

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.85
13.13
3.13
0.94
32.15
1.46
0.03
-3.71
-0.2
-6.4
0.39
-0.47
0.4
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.614

>  <PUBCHEM_SHAPE_VOLUME>
208.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 631-Benzene, (1-propylnonyl) (17631)
 OpenBabel04122607053D

 48 48  0  0  1  0  0  0  0  0999 V2000
    1.9297    0.7918   -0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6048    1.2735   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.3586   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.8657   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.9268    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.0387   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.5628   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    0.5781    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.4369    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -0.3483   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.9130    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -1.4538   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    0.1988    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    3.4514    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -2.1542    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -2.6949   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1096   -0.7482    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -3.0451    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    0.6756   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.3780    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.2769   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.6429   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.2496   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.4618   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    2.6993   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.0150    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    1.9359   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.0702   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.9656    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    0.7318    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.5615   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    2.9304    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.6366    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -1.3263    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578   -0.5150   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.2393    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -1.1933   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    1.1534   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    0.4082    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    4.2893   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    3.8515    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    2.9908    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -2.4261    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -3.3884   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0404   -0.3072    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9528   -1.6992    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302   -0.9551   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -4.0111    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  6  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17631

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
172
52
116
34
105
192
74
40
11
162
212
206
43
202
196
170
35
56
28
203
12
22
154
176
123
130
151
195
180
165
113
164
179
54
7
135
157
120
97
14
2
121
70
153
188
190
66
46
69
16
48
83
95
211
155
205
30
197
167
182
200
42
91
44
55
177
128
112
24
111
127
168
60
174
160
6
33
25
109
209
142
86
102
13
3
62
23
61
133
181
198
93
140
175
163
103
65
185
53
17
150
78
57
156
193
107
101
29
158
125
126
136
144
119
84
122
71
99
143
82
9
207
27
39
138
131
118
189
117
187
199
106
148
64
38
147
94
210
10
191
63
171
204
75
41
184
87
134
129
146
108
166
67
92
15
5
152
110
72
194
183
79
149
31
98
141
80
115
73
47
139
45
21
104
169
173
76
32
124
137
8
37
68
49
114
59
19
161
159
186
77
96
145
90
85
208
58
81
20
132
201
4
18
36
88
178
51
89
100
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
15 -0.15
16 -0.15
18 -0.15
36 0.15
37 0.15
43 0.15
44 0.15
48 0.15
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
6 7 11 12 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000044DF00000001

>  <PUBCHEM_MMFF94_ENERGY>
20.9096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917722296965443849
11475781 23 16806144611511726597
12107183 9 17981614758541608233
12616971 3 18131341991551805143
12730499 353 18337679714346844680
13073987 5 18411421709629855625
13533116 47 18410015425308701705
13835254 42 18335702724528658077
13955234 65 18412822495379014080
14251740 57 18411418384670715835
14347424 109 18341332206897968553
14461889 52 18189055476978758971
14565420 104 18199178680193554600
17844677 252 18336831897184008469
17859628 70 18340487772687039326
19427546 62 18192715772225163372
20369508 70 18262516992314211694
20645477 70 18335703819148134503
21049683 118 17767941475632477768
21344244 78 18058999601852532104
220451 1 18271814562203350077
22061861 79 18040711447282309055
22224240 67 18265607874335497232
23081809 10 12107787420240509273
23557571 272 17022894627648803349
239999 70 18411423903550795046
3004659 81 18408608033161065167
31174 14 18337102380991041532
312423 11 18341340980941349041
33824 294 18408603690711816932
3421961 26 18335700503354150076
4073 2 18263368160896717659
42630746 31 18334574663445149793
4340502 62 18334855073401865785
465052 167 18338521841934028575
5104073 3 18411424973667792585
6025842 7 18411139155787697980
621550 34 18261664960876166924
7364860 26 18413106148320920420
7970288 3 18120091671895982555
81228 2 17045686156017146228
960060 61 17168438068839824847
9841814 1 18336544898604704458

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
15.8
3.4
1.08
47.44
0.19
-0.08
-1.36
-1.75
-8.59
-0.71
-1.16
-0.34
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
714.555

>  <PUBCHEM_SHAPE_VOLUME>
222.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 630-Benzene, (1-propyldecyl) (20634)
 OpenBabel04122607053D

 51 51  0  0  1  0  0  0  0  0999 V2000
    2.4448   -1.0050    0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0726   -1.3475   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -0.6242    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -1.0072   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.9451   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -0.3219    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -0.6676   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.4613    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -1.7724    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    0.0468    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5313   -0.2469   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.1491   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    1.1184    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -2.7238   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    0.5239    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    2.4939   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    2.4632    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9989    0.2541   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    3.1509   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -1.2122    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.2148   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -2.4236   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -0.8231    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.4595    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.7540   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -2.0948   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -2.9869   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -1.7696   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.6277    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.7645    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.7516   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -0.3784   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -0.7560    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -1.9514    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -0.2457    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.1291    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773    0.0052   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335   -1.3234   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.6744   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.5974    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -2.5442   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -3.7661   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -2.5852    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862    0.2388    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776    1.5993    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    3.0284   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    2.9751    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9404    0.5625   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8133    0.8117    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2523   -0.8104   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    4.1976   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  1  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  2  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20634

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
7
79
25
61
36
78
64
45
35
93
34
70
49
32
8
6
86
84
18
87
22
33
83
89
42
54
13
77
63
62
82
90
57
56
10
68
31
48
39
52
38
80
27
46
12
4
50
47
17
55
71
72
16
3
66
2
76
51
88
24
75
26
19
30
81
37
58
5
74
67
60
23
43
69
40
92
9
44
59
28
15
20
41
91
11
53
73
14
29
85
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.15
16 -0.15
17 -0.15
19 -0.15
39 0.15
40 0.15
46 0.15
47 0.15
51 0.15
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 18 hydrophobe
6 8 12 13 16 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000509A00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.5018

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194683662617482298
11475781 23 14045189494286719291
12166972 35 18271525312439294952
125118 31 18334859395152250629
12616971 3 18130781266101539527
13167372 99 18343023251444342249
13533116 47 18411419513904021937
13878862 14 18337374016134568589
14170010 4 18412824686213242018
15183329 4 17060626616431219153
155225 6 17827084205806257493
16120349 18 18342172280967850056
17810953 82 18337391638031929749
17844677 252 18410016499150817369
19427546 62 18410575128035518059
20157964 124 18411138048118665107
20281389 69 18408040702931851945
21315763 28 18412544289584545843
23081809 10 17989486343031814847
23559900 14 17531257178820317298
249057 25 17774731879045809395
249057 3 18412825772165423263
3004659 81 18342174445146454003
3472631 163 17916588785997017365
397830 11 17895768421450464099
5104073 3 18334860567045190499
54446538 1 18342459201936737801
960060 61 12463301335746973945

>  <PUBCHEM_SHAPE_MULTIPOLES>
391.01
20.33
2.96
0.93
57.93
1.41
0.02
-1.29
-0.56
-8.09
0.31
-0.61
0.39
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
752.772

>  <PUBCHEM_SHAPE_VOLUME>
235.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 629-Benzene, (1-pentylheptyl) (17629)
 OpenBabel04122607053D

 48 48  0  0  1  0  0  0  0  0999 V2000
    0.3946    0.5746   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9026    1.1420    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    1.2781    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.6452   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.9205   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -0.9385   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    1.2643    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.6749    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.7928   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    1.3452   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -1.5689    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -1.6956   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    1.4020    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    2.0814    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.9563    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -3.0830   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2819    0.8343   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -3.7133    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    0.8222   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    0.9664    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    2.2354    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    1.0242    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.3649    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    0.8789   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.4437   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.1323   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -0.1497   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.3558    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.0495    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.7530    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.4691    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    1.0359   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.3005   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    0.2663   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.5878   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.0218    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -1.2192   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013    2.4906    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    1.2001    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    1.8297    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    1.8079   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    3.1650    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -3.4473    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -3.6725   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383   -0.2494   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1649    1.2848    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195    1.0412   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -4.7934    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  6  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17629

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
188
180
17
84
90
74
166
10
175
155
161
38
185
36
179
119
159
99
9
70
81
87
80
167
60
168
18
101
16
61
108
106
130
46
62
40
79
156
3
67
64
138
152
187
140
75
164
24
144
86
174
132
71
178
47
50
139
146
72
163
149
89
165
76
8
120
43
118
109
65
154
117
98
6
5
181
125
88
23
169
111
177
157
58
49
122
54
96
78
7
104
57
150
2
176
170
148
66
127
20
102
121
31
68
45
82
103
21
26
59
137
158
63
153
48
92
15
145
105
143
30
34
135
69
173
95
134
142
151
162
133
183
53
19
37
42
113
73
4
51
44
29
93
77
83
25
124
85
114
107
131
172
115
35
100
182
186
28
94
171
129
52
160
91
128
22
126
97
32
55
12
184
136
11
33
27
14
41
112
39
110
147
116
123
56
13
141

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
15 -0.15
16 -0.15
18 -0.15
36 0.15
37 0.15
43 0.15
44 0.15
48 0.15
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
6 6 11 12 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000044DD00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.8933

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11823591 26 18338222843179214652
12597179 24 18261117378220401891
12730499 353 18409739439300227899
13052359 8 18264774435688530706
13257819 101 17386550410760325573
13631057 29 18200307866525312191
13968360 50 18408037394767810411
17539 30 17838894090243169622
17980427 23 17096094713431754015
20554085 129 18129928044920110680
20567600 254 18409165519357118061
20567600 347 18335706013644365947
20645477 70 18267864987471334655
21049683 118 18195501887545268992
21054139 6 18270109236579533103
21403212 168 18261384534419433328
21521239 73 17774727480608875678
22182313 1 18193587586024591850
22224240 67 18408881862916972037
266924 1 17773887389295912273
33824 294 18336547119129137587
3759504 43 18336264651888426580
4073 2 18335427842657984209
42630746 31 18341049618727954671
4340502 62 18334299751800784127
474229 33 18336829783442667097
559249 180 18336541720866819656
59755656 215 18411986827634192469
59755656 520 18335976558293130092
6025842 7 18340201887284856679
621550 34 18187922825199080813
7364860 26 18268429032008621363
77188 2 17544754526091996922
81228 2 17616513486673749728
81539 233 18335979783481298805

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
13.72
3.76
0.94
10.91
4.95
0.02
-16.55
-1.12
-2.86
0.25
-0.09
0.51
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
714.609

>  <PUBCHEM_SHAPE_VOLUME>
222.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 628-Benzene, (1-methylundecyl) (2-Phenyldodecane) (17628)
 OpenBabel04122607053D

 48 48  0  0  1  0  0  0  0  0999 V2000
   -0.4211    1.3253    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.9974   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.4303   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.8046    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    0.7986    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.5206   -0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9903   -0.1169   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    0.1860    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327   -0.6420   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    0.0863   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    2.4948    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976   -0.2526    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -0.5377   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -0.6067    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9972   -1.1619   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -1.8547   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -1.9238    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -2.5476    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.3750    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    1.2272    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.0722   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    1.1497   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.5277   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.6182   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.8665    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6912    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    1.8414    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    0.7192    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.7111   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.1620   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -0.0222   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    0.0457    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    1.2481    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.7022   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.5301   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.3631    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    3.5326    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    2.3419   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263    0.7866    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752   -0.3143    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -0.0081   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -0.1528    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0639   -1.1047   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9653   -0.8654    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8127   -2.2041    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -2.3402   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -2.4622    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -3.5726    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17628

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
255
76
218
139
51
264
208
125
270
31
226
225
265
130
83
19
292
250
279
107
254
11
39
259
158
303
12
276
20
26
48
282
47
269
74
256
188
22
103
194
13
14
91
298
244
8
174
283
266
166
281
36
119
145
27
144
141
142
224
77
243
216
44
115
75
180
306
297
163
127
275
3
5
195
278
117
258
286
50
85
233
104
80
6
118
171
257
17
235
134
217
45
273
78
59
32
143
87
169
296
46
60
200
162
54
247
176
165
106
300
128
108
192
198
220
161
271
263
122
249
151
98
41
66
35
121
65
28
223
232
253
274
156
310
252
196
15
49
63
219
186
79
238
100
205
237
201
155
212
25
42
204
261
70
210
111
157
302
58
4
38
40
2
191
148
289
53
55
184
251
294
131
173
69
132
214
52
268
177
82
135
37
242
24
290
206
222
168
147
97
209
160
84
280
272
21
245
71
102
72
227
234
29
57
190
172
7
62
221
73
262
43
170
231
133
105
189
123
183
114
295
152
153
120
67
307
230
33
241
199
68
287
215
240
203
137
284
18
150
149
95
99
299
16
90
126
61
197
293
136
138
10
112
308
23
34
113
154
181
86
96
229
248
207
246
81
285
211
179
236
93
92
101
301
116
140
109
110
309
277
305
185
159
228
89
182
213
267
193
88
56
239
124
260
9
167
30
304
288
175
187
178
202
64
94
146
164
129
291

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.14
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 -0.15
41 0.15
42 0.15
46 0.15
47 0.15
48 0.15
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 15 hydrophobe
6 10 13 14 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000044DC00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.645

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18410011031979872031
10316853 100 18410295800241982927
11719270 70 17704075084397043207
125118 31 10087651403397601283
13073987 5 18343018882898645489
13533116 47 18342455958556278697
13668630 136 18412266112488707991
14216079 64 18408884028091737511
14251764 18 18060422448020505505
15183329 4 18333734602924269443
1754908 1 13686019852488503183
20165401 70 18343298154815791263
20397935 70 18342738515975212134
20621476 38 18342177748313804111
20645477 70 18410011027304661444
21150785 3 16298392370370536807
21344244 78 18131058321673343928
220451 1 18130787919016443389
22061861 79 18186794769265667039
2215653 11 17822014207365505275
22224240 67 12751521778615393197
22956985 138 17128477314965814022
23081809 10 17988926691444686073
28498 318 18410009923935676069
3004659 81 18408324375929459372
3014965 18 18409162199953734981
33532 11 18410292532662803599
34797466 226 16660367008440008245
4073 2 18190744339365150281
465052 167 18343022160121527718
5104073 3 18131068195127962953
59682541 52 17895189983243690291
60111433 81 11026673928047367582
6025842 7 18335424612515971620
6438161 24 18187357714402258379
960060 61 17748835090087361308

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
22.77
2.37
0.93
58.9
0.19
0.03
11.42
-1.19
-5.16
0.22
-1.04
0.29
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
713.782

>  <PUBCHEM_SHAPE_VOLUME>
222.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 627-Benzene, (1-methylnonyl) (20659)
 OpenBabel04122607053D

 42 42  0  0  1  0  0  0  0  0999 V2000
    0.0428   -1.9585   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -2.0132    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -2.5806   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.4538    0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4401   -1.9229   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.4613   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.1462    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.0211    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -1.7056    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.6156   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.8562    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.4874   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    2.2134    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.2107    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.8419   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    2.7035   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.9285   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.4947   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.5419    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -3.0717    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -2.5577   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -3.6396   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -2.0192   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -2.4940   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -1.9991    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.3948   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.1280   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    0.0607    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.4199    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -2.7741    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -1.1779    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -1.3632    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    2.1895    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.7105   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.5210    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.1755   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    2.1623    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916    3.2646    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    1.6821    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    2.8830    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    2.2261   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    3.7585   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20659

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
133
119
24
57
104
190
172
196
168
135
128
197
88
97
195
84
103
69
27
131
67
21
134
143
132
35
38
189
202
177
201
56
125
85
149
144
192
41
22
63
145
124
175
191
199
102
76
6
59
60
150
9
79
82
126
26
186
164
194
74
185
45
130
118
154
66
167
37
43
4
180
123
32
86
31
176
166
83
137
28
173
169
117
107
73
18
198
115
148
158
12
71
171
100
91
184
147
127
109
183
153
122
92
157
29
90
182
141
13
108
39
165
15
163
48
140
30
152
55
42
193
160
68
61
129
120
36
89
99
8
105
200
11
187
14
49
170
98
142
44
106
116
80
96
51
111
178
7
146
72
16
121
20
179
136
52
81
138
159
78
112
65
70
181
162
5
110
25
40
139
93
77
10
58
174
2
34
151
19
188
113
23
50
75
47
62
101
3
87
161
54
64
53
156
94
155
114
33
17
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
35 0.15
36 0.15
4 0.14
40 0.15
41 0.15
42 0.15
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 9 hydrophobe
6 8 11 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000050B300000001

>  <PUBCHEM_MMFF94_ENERGY>
22.6994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16733278845682461483
10382601 240 17894624877206045620
10498660 4 17979060919131040887
10681291 71 18342472430225201029
12617007 42 17985278373749630246
12633257 1 18189046508923656987
13464514 151 18263932193081742150
13764800 53 17246948941270983482
14123250 116 18193554703981320311
14251751 93 18269560609730217863
14251757 17 17700728191827803924
14251764 75 18340504351678053089
15775835 57 18337111275467319807
15848702 68 18189605060508599511
17041 49 18262501620610760138
17093844 170 16969409722081974985
17810953 82 18197784297902407097
17834072 32 18412831270239883573
19078846 21 18337379496491660962
201361 129 18188203320849296926
20233049 118 18059852891705678856
20539926 19 18343023306698362819
20621476 13 17688867537046598085
21475661 188 17901947440438635645
21665062 11 18120652435868597867
21864079 5 18413108385677043855
23558518 356 18048316939992150612
23598291 2 18337658806430522359
25 1 18045217404514363326
2637199 183 18338809999409846558
44154327 71 18340209592224291309
5048184 11 18411703222744229181
5283173 99 17982460592311144788
57100710 29 18129360692583116175
5939293 188 18340202986211071197
7832392 63 18412541041718981550

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
8.2
3.59
1.16
9.71
0.28
-0.28
5.89
-1.12
0.12
0.31
-0.51
-0.49
-2.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.282

>  <PUBCHEM_SHAPE_VOLUME>
196

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 626-Benzene, (1-methylethyl)- (7406)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.7555    0.3067    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.1405    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    0.7456   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -0.9626    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.2207    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.0950   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    1.0652    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.2505   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -0.1705   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    1.0923    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.0061   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    0.8980   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    1.6865   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -1.3378    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.7364    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -1.7678    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    2.1896    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.9540   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    1.9063    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -2.2111   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.2912   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7406

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 3 4 hydrophobe
6 2 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001CEE00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.8342

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17917136299399691627
12897270 3 18339930427686687532
12932764 1 18410577305224714936
15310529 11 17749110006269267573
16714656 1 18343589563760758317
16945 1 18202283602176761841
18185500 45 18336260240598219898
20645464 45 17203317919004201658
20653085 51 17023452058869585181
21040471 1 18200033919644926961
23552423 10 18334011666373909530
2748010 2 17838607109091498215
29004967 10 16153426147035385672
369184 2 18060125540255525275
5084963 1 18187920642875282248
8030462 33 18336263530569594462

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.73
1.4
0.87
0.76
0.08
0.08
0.06
0.15
-0.25
-0.02
0.44
-0.03
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
374.63

>  <PUBCHEM_SHAPE_VOLUME>
105.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 625-Benzene, (1-methyldodecyl) (20656)
 OpenBabel04122607053D

 45 45  0  0  1  0  0  0  0  0999 V2000
    0.4610   -0.9411    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -1.1786   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -1.8485   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.2954    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.5770    0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3563   -0.5567   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361    0.3029    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    0.0643   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.1368    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -2.5377   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.9187    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.4368    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.5598   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2846    0.6663   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.7592    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.8821   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.4818   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.1439    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    0.1188    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.9696   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -2.2337   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -1.7702   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -2.8917   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.7605    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.4899    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.7961    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -1.6169   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.3422   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    0.0729    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    1.3630    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    0.2743   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -0.9955   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -2.3759   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -2.4020    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -3.5791   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    1.9795    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    0.7233    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -0.1188    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.1224   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0392    1.3026    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862   -0.3775   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    0.8868   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.2259    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    2.4433   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    3.5109   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20656

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
30
26
352
153
130
133
197
162
260
301
206
147
148
68
129
11
228
37
361
318
226
216
344
368
92
34
61
337
23
42
377
345
204
378
7
15
218
12
9
55
192
124
114
335
299
232
382
65
199
307
369
70
87
270
247
184
53
101
89
175
223
152
181
40
48
113
371
14
276
62
17
58
64
324
127
77
178
167
248
259
97
342
39
309
191
72
32
363
41
136
54
375
44
103
190
166
229
200
246
193
327
212
163
3
290
49
279
334
331
297
51
350
126
183
57
35
254
83
10
119
207
219
233
66
258
283
298
6
135
86
341
160
320
221
362
43
355
151
349
52
202
47
240
235
300
63
338
46
313
95
360
168
18
121
169
209
210
154
291
122
106
73
117
356
187
250
374
105
304
107
155
59
211
285
79
128
1
336
156
346
24
381
237
85
264
145
139
60
358
294
255
108
188
8
357
302
185
303
100
99
343
112
230
36
125
16
305
292
25
340
67
27
45
308
243
288
164
2
251
214
265
141
174
150
333
172
242
78
372
93
238
213
138
366
323
322
90
91
239
376
278
234
198
244
266
28
330
144
176
286
13
21
116
267
215
370
253
143
271
33
123
158
118
326
236
50
159
201
120
274
280
241
71
275
69
157
182
170
142
82
293
180
84
263
22
347
256
179
75
115
364
208
315
94
316
76
217
110
88
325
252
245
29
282
353
134
177
295
4
98
262
339
104
321
102
311
132
367
171
317
354
365
96
161
284
310
269
268
140
81
373
227
137
351
273
186
189
149
348
19
80
281
312
173
131
314
272
111
20
277
38
383
287
329
146
224
379
196
359
222
332
74
380
249
231
203
289
194
109
31
220
257
165
225
56
306
195
319
328
205
261
296

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
38 0.15
39 0.15
43 0.15
44 0.15
45 0.15
5 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 14 hydrophobe
6 9 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000050B000000005

>  <PUBCHEM_MMFF94_ENERGY>
22.1007

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978228254318036138
125118 31 18261675875284695597
12616971 3 18201428152266489847
13167372 99 18341614751131625353
13533116 47 18336830792802374447
13955234 65 18115020784572029611
14170010 4 18342175540985638866
14251732 16 18408606994280288851
14251764 75 17826802726360265868
14429380 56 18335409176540283453
14461889 52 18114467863867982131
14464042 87 18060706061458744849
14528608 73 18131069355232615199
15342168 16 18335422434402634542
155225 6 17971763421481929308
16079462 125 17676480628352948197
17810953 82 18408604785896861436
17844677 252 18338804390815475969
19427546 62 18410012156354143667
20157964 124 18410293597223699939
20281389 69 18335420128775524313
21150785 3 17561077034789806877
23081809 10 17775000164462958771
270888 7 18194403518627167204
3472631 163 17988362679858869973
34797466 226 14836117780447269753
397830 11 17823151154439968963
465052 167 8142090870223873192
474 4 18334859445873810506
5104073 3 18187365454329179387
5283268 108 17312819364446581356
54446538 1 18341614759620975785
59682541 52 17417548959879385596
60111433 81 17985541393321559105
94968 8 10303825284906396588
960060 61 12463575105499348216

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.85
18.34
2.36
0.94
46.23
0.03
-0.02
-8.58
0.67
-4.71
-0.28
-0.85
-0.27
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.243

>  <PUBCHEM_SHAPE_VOLUME>
209

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 624-Benzene, (1-ethylnonyl) (20655)
 OpenBabel04122607053D

 45 45  0  0  1  0  0  0  0  0999 V2000
   -1.8491    1.3228    0.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0749    1.7660   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.9515   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    1.0327   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.2856   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    2.2784    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    0.3990    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.1300    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -0.3221   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.0419    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -0.2127    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.8784    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.6588   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -0.9060    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -2.2110    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.9915   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.7675   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    1.4318    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    2.8102   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    1.7921   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.0970   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    1.3474   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.5990    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    2.0836   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.7710   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.6962   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    2.1889   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    3.3137    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.0283    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    1.4562    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -1.3816   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    0.0926   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    1.0940    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    2.0509    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    2.8364    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    0.8453    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.6434    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -0.4569    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.0854   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -1.9748    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -0.4734   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922   -0.7965    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -2.8155    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.4235   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -3.8047   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  1  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20655

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
296
241
14
3
122
137
85
284
103
304
163
302
220
276
17
16
149
128
306
33
203
144
289
186
300
292
83
52
174
257
247
287
30
171
146
261
9
57
68
77
46
126
176
214
63
22
26
73
280
44
307
114
143
249
87
295
298
55
13
72
4
242
219
255
297
49
309
218
112
39
224
172
269
236
109
185
117
238
99
71
208
228
252
75
293
25
80
50
64
288
273
221
262
234
35
189
98
132
158
37
179
140
27
100
205
244
184
291
160
310
263
190
138
299
93
213
294
96
5
259
250
240
265
150
123
178
193
121
67
24
211
101
38
183
271
198
274
231
53
11
19
227
97
195
277
308
41
31
204
8
42
303
155
74
118
279
168
36
119
222
105
10
301
45
29
148
246
162
305
135
18
7
154
95
152
282
21
188
76
283
89
260
12
194
153
129
267
245
54
272
268
69
248
70
133
286
233
151
258
40
79
226
164
2
235
110
161
60
225
187
264
23
51
127
147
181
145
229
78
108
88
281
34
142
206
81
180
266
113
134
131
209
84
47
251
56
124
106
256
59
196
199
102
216
43
94
202
197
170
82
243
166
6
253
177
107
278
270
136
62
116
15
212
167
32
173
285
201
61
115
210
237
66
275
90
111
175
58
65
91
120
86
104
191
157
20
28
92
215
159
254
217
169
223
232
141
230
200
290
239
48
192
207
156
130
165
182
125
139

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
38 0.15
39 0.15
43 0.15
44 0.15
45 0.15
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 14 hydrophobe
6 8 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000050AF00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.6071

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 16845294891196739513
11036077 4 18410857620591774537
11046707 91 18259981604605322854
11315181 36 18341324553013006908
11370993 144 18059299743136561206
11405975 8 18341897385665337336
12507557 5 15984817155902884520
12616971 3 17530975665995743556
12633257 1 18410581660575091976
13004483 165 17986107642177666943
13583140 156 16988555801966716054
14178342 30 18339935847761263959
14844126 61 18342454867787611715
15348495 7 18201431477119510888
15537594 2 17530966835442581058
17093844 174 17988915649072861536
17780758 139 18412262822649293256
17844677 252 18060418045621167488
18927931 339 18260833691905193718
20281475 54 18114468950209727980
20871999 31 7997970150224780476
21401589 2 16915960460854452073
220451 1 18188213101191086234
23402539 116 17240480278710846452
23466295 7 16661786546407570411
23559900 14 18263630934895322540
23728640 28 18411145727520184067
27216 239 12535361120350221615
3086196 2 18271528701437509981
312423 11 18189627192718143276
312425 54 18339916023162799866
484985 159 17676211303369791707
5104073 3 18413386558235750808
5364581 5 18200019768466919272
5486654 36 18334020514011690976
559249 180 18259980453358999605
57265010 4 18272090469958608576
5924683 9 18342172288829959702
90127 26 17132115724097275764
9981440 41 16844734110217587037

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.85
12.79
2.68
1.44
34.43
0.67
-0.06
4.15
-4.2
-4.77
-0.32
-1.17
-0.14
-1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.062

>  <PUBCHEM_SHAPE_VOLUME>
208.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 623-Benzene, (1-ethyldecyl) (16979)
 OpenBabel04122607053D

 48 48  0  0  1  0  0  0  0  0999 V2000
    2.3104   -0.7607    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0555    0.0324   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -0.6239    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.1559   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.4774    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555    0.3113   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -2.0216   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.0937    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -0.2630    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    0.5599   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -2.9367   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384   -0.0190    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.1293    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    1.1002   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.6541    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.8835   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1445    0.7804   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    1.6604    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.0795    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.0403    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.1549   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.6390   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.7160    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.2321   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.1799    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -1.4993   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -0.5573    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    0.3877   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    1.3368    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -1.7365   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -2.6108   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -1.2741   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -0.3760    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.5842    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012    0.6269   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.4885   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -3.8725   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.1872    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9064   -0.0224    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0499   -1.0599    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -0.9065    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.2897   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    0.4810    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6643   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2219    0.7705   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0773    1.8217    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0649    0.3524    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.2697    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16979

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
954
7
335
208
110
950
579
49
19
747
122
766
525
799
40
155
974
20
924
788
711
432
84
3
882
683
517
322
142
860
144
777
992
870
957
71
114
85
753
201
1004
985
906
500
13
177
1009
265
27
167
48
507
188
775
555
481
532
708
815
480
4
8
446
856
603
982
365
435
1059
998
979
1006
17
29
69
2
582
400
280
848
617
25
543
91
662
573
111
458
103
115
80
33
241
185
694
165
34
304
875
166
345
236
565
536
805
920
488
72
761
164
359
914
812
430
22
453
846
1022
1058
695
344
187
11
684
108
198
30
293
339
616
952
514
14
959
837
648
934
248
852
307
5
387
66
98
214
918
24
448
742
1034
23
461
722
55
358
63
289
468
141
270
1026
524
749
6
757
31
190
505
205
638
411
269
956
911
389
76
1005
397
132
511
417
429
302
227
42
522

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.15
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 17 hydrophobe
6 8 13 14 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000425300000001

>  <PUBCHEM_MMFF94_ENERGY>
23.2835

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822294604479504209
10411042 1 17978793407747897006
11524674 6 13190343474788933057
11638347 137 16587738724949292161
125118 31 18261111838472465869
13073987 5 18342177709706564713
13167372 99 18261390014180998437
13533116 47 18131069286355467603
13668630 136 7925636613497485873
13685833 64 8862946073792771301
14123256 10 17775286071371236961
14251764 18 18333731347497398765
14251764 46 18342457045657472232
14461889 52 18260833743328945603
15183329 4 17060341812754360897
18335252 98 18411425046845805459
19427546 62 18336830887539750206
20157964 124 18409730642585057643
20281389 69 17894346675263699957
21130983 4 18412546522556174137
21150785 3 14764348249786938281
220451 1 17561079207827201839
2215653 11 11600005457577576389
23035841 295 11386369245274865169
23081809 10 17703789177119336955
28498 318 9439412320119112745
300161 21 18131348618322605383
33532 11 10159702387285772837
34797466 226 15195565719120944953
4073 2 18261679259333952603
42630746 31 18411982447289867686
4325135 7 18413389839068317133
4340502 62 17821445763695706066
465052 167 8214145170449178896
59682541 52 16701753678708631628
6025842 7 18272092669335558686
6438161 24 11887680541834704156
67123 10 18411136949440350655

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
23.42
1.89
0.89
57.41
1.16
0.06
-9.21
2.56
-4.09
-0.47
-0.96
-0.07
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
714.037

>  <PUBCHEM_SHAPE_VOLUME>
222.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 622-Benzene, (1-butyloctyl) (17630)
 OpenBabel04122607053D

 48 48  0  0  1  0  0  0  0  0999 V2000
   -1.5062    0.2556    0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2124    0.9005   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.9415   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    0.2990    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.8786   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    2.4517    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.2411    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.3068    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    0.8487   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    3.0595   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.7562   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -2.0957    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    0.3257    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    4.5554   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -3.1257   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.4652    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    0.8412   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -3.9801   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.3978    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    1.9597    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    0.8970   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.7619   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.4562    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.7832    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    0.4396    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.9683   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.6847   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    2.6453    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    2.9683   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -0.7872    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.5606    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    1.9446   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.5806   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.8816   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0500    2.5710    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -1.1236   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.7067    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -0.7702    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    0.6089    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    5.0770   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    4.9706   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    4.7634    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -3.5266   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -4.1305    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3609    0.4367    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.9335   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    0.5425   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -5.0463   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  1  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17630

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
176
81
18
156
84
88
6
118
50
167
79
109
170
10
193
186
102
97
19
92
159
34
83
182
136
183
49
44
201
153
199
80
165
74
70
191
68
21
125
59
145
117
160
90
57
162
144
171
42
161
148
113
20
173
8
188
168
43
132
55
114
124
166
194
56
115
23
178
103
175
150
196
131
15
163
17
164
11
93
9
190
100
96
7
133
30
76
101
134
5
61
141
112
106
78
25
155
119
53
202
77
46
63
33
28
135
122
180
52
91
187
64
184
29
67
45
195
4
41
38
40
72
3
110
152
54
142
105
146
35
94
13
139
89
121
198
95
36
99
16
71
104
87
32
39
85
174
26
22
129
2
58
189
140
82
179
177
14
181
126
65
138
116
157
120
108
86
123
185
172
12
47
197
98
147
200
24
130
154
192
66
127
27
111
169
75
48
107
73
60
151
37
62
51
137
143
128
31
69
149
158

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
15 -0.15
16 -0.15
18 -0.15
36 0.15
37 0.15
43 0.15
44 0.15
48 0.15
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
6 7 11 12 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000044DE00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.9258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977667842146597635
105312 117 18410014290920767580
11357001 24 18265055902217777115
11796584 16 18341050736590667482
12293681 160 17702376256558026785
12500047 106 18341609309149533360
12643181 29 18340210675326521366
12788726 201 18263629805703916043
13257819 101 17097479909431738973
14251757 5 18413388726856897800
14508225 48 18053933233018750583
15042514 8 18265900348891829403
15230672 131 18337395916959190414
167882 2 18052256198102158926
17093844 174 18272083925419940720
17539 30 18269827786987673015
17844677 252 18267590281442664840
20101258 96 18192719070596289328
20554085 129 17913463780413755465
20681677 155 18408601440507754176
21426921 1 18337673130425477162
23081809 10 17822572811703839072
23559900 14 18125148579532969408
23598288 3 18189347907784252692
3091708 16 9270089736732883057
3759504 43 18410854326420676861
4409770 3 18410854395598849083
559249 180 18409725132822362570
58260988 114 16660938771449887705
59755656 520 18337664226763542325
6327066 14 18263077717485786157
77188 2 17761493999412696791
90316 7 18051425255564934011
9981440 41 18264776450387291953

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
12.31
5.45
0.94
33.59
0.57
0.05
-11.45
0.29
-12.02
0.59
-0.3
0.63
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
713.914

>  <PUBCHEM_SHAPE_VOLUME>
222.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 621-Benzene, (1-butylheptyl)(20661)
 OpenBabel04122607053D

 45 45  0  0  1  0  0  0  0  0999 V2000
    0.7055    0.8185   -0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6490    1.2819    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    1.6575    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.5812   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    1.3461   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    1.0631    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -0.6749   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    0.3824   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    2.1233    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    0.8810    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -1.2875    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.3747   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    1.8048   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -2.6573    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -2.7445   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195    0.1848   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -3.3857    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.0294   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    2.3594    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    1.1868    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    2.7221    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.5148    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.7892   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -0.5054   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.2838   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.5285   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.8813    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.1481    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -0.7011   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.5487   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    1.9084    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    3.1981    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106    1.9628    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    0.7020    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.7578    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -0.8860   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    2.3887    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.7434   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    2.0448   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -3.1560    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -3.3119   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653    0.3718   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469    0.5544    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.8971   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -4.4519    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  6  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20661

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
204
170
128
101
139
100
169
213
221
83
56
216
210
80
71
34
188
220
3
144
153
192
209
183
129
151
172
42
205
150
17
219
193
208
115
84
181
49
5
77
198
147
177
21
203
33
190
24
222
212
173
74
130
51
174
7
206
54
106
142
141
200
111
182
57
64
66
218
176
39
179
19
16
38
76
85
81
4
53
48
41
215
185
14
164
166
109
112
32
120
132
136
171
195
10
124
50
197
163
58
196
25
20
157
114
217
119
23
191
143
149
214
93
18
186
29
15
103
211
199
194
78
162
159
207
116
108
26
92
47
55
178
9
61
175
148
40
45
89
137
156
187
27
127
79
88
110
2
145
13
184
134
140
104
152
165
125
189
99
59
122
107
138
161
180
73
70
155
158
46
98
52
202
44
135
82
43
146
11
67
31
72
12
28
95
91
87
160
22
37
8
117
105
75
86
36
133
167
154
60
123
35
90
62
94
65
201
6
126
121
113
30
131
63
168
102
96
69
118
68
97

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
14 -0.15
15 -0.15
17 -0.15
35 0.15
36 0.15
40 0.15
41 0.15
45 0.15
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 16 hydrophobe
6 7 11 12 14 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000050B500000001

>  <PUBCHEM_MMFF94_ENERGY>
24.3951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18408882962328418701
12730499 353 18410020939877950275
13083527 12 18118108191747058762
13533116 47 18272084964891534601
13836976 161 18261395584753490797
17980427 23 17096091440482006199
20554085 129 18130772499973178968
20567600 347 18334577940668610026
20600515 1 17048514107980619952
20645477 70 18339922611452727391
21049683 118 18051385630054341360
21054139 6 18270109262233350791
21521239 73 17918281939371840044
21524375 3 18411980303932375292
22182313 1 18191616178818877194
22224240 67 18337947995300371849
239999 70 18341897333919884479
266924 1 17845947207952871705
33824 294 18408604738725820747
34934 24 18272367590344558677
366044 4 18339923813822355232
42630746 31 18413107238625292188
4340502 62 18334580152903756463
474229 33 18336265750951875776
5104073 3 18263651667599064929
59755656 215 18410859849669530956
59755656 520 18335976579915718124
6025842 7 18412540981926900255
6138700 20 18340492158750267462
621550 34 18260542299601226477
7364860 26 18341049601484716911
81228 2 17472396121302851216
81539 233 18408037403463240260
94968 8 18190747427726678335

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.85
11.81
3.39
0.94
18.24
3.3
0.03
-9.39
-0.95
-4.53
0.32
-0.24
0.47
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
678.966

>  <PUBCHEM_SHAPE_VOLUME>
208.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 620-Benzene acetaldehyde (998)
 OpenBabel04122607053D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3787    0.0579   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -0.0182    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -0.0368    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.1981    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -1.2171    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.2156   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.1997   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.0167   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -0.0163   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.8253    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.9332    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    2.1391    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -2.1714    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    2.1627   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -2.1332   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.0302   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.0649    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
998

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.06
2 -0.14
3 0.2
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000003E600000001

>  <PUBCHEM_MMFF94_ENERGY>
17.3365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18342174423486747546
12897270 3 18412546526455307710
15775835 57 17603590716133084140
16714656 1 18411135835830608579
16945 1 18411128139317792515
20201158 50 17560802113152591614
20645464 45 17845070987321363802
20653085 51 17458919153656363516
21040471 1 18195232339571185233
23552423 10 18261385710623222298
2748010 2 17977930604108340499
29004967 10 16271921631936665946
369184 2 18412819187969229450
5084963 1 17677318425183256122

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.59
1.28
0.94
1.32
0
0.08
-0.01
0.85
-0.71
-0.05
0.5
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.532

>  <PUBCHEM_SHAPE_VOLUME>
103.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 619-Benzaldehyde (240)
 OpenBabel04122607053D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8466   -0.3870    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.0393    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -1.3354   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.5050   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -1.9194   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    1.8637    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -2.3599   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -0.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.5653   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
240

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.06
2 0.09
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000000F000000001

>  <PUBCHEM_MMFF94_ENERGY>
18.0728

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409731763581766061
18185500 45 18263078975662380655
21040471 1 18338797793165636005
23552423 10 18187929525178951646
29004967 10 16200157598908099156
369184 2 15195566792725449510
5084963 1 18412544318583771616

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.12
1.41
0.6
1.61
0.02
0
0.14
0
-0.45
0
-0.03
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
329.455

>  <PUBCHEM_SHAPE_VOLUME>
90.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 618-beta-Cubebene (93081)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.8454   -0.4676   -0.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2007    0.5951   -0.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0361    0.4796    0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5203   -1.9332   -0.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5366    0.2242    0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8879   -0.1345   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.2936    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    0.7002   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -2.1521    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.2458    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    1.1277   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -2.6955    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    2.4224    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.8253    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    0.9605   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.4811   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.0926    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -2.3650   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.3715    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -1.0216   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.4495   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.0441   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    1.4532   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -3.2005    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.9683    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -1.5453    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -1.4449   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    2.1724    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -3.7565    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.2955    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.6292   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    2.8228    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    2.9650    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -0.1370    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    1.5917    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.8350    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.0076   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.7415   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    1.0569   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  6  1  0  0  0  0
  2  3  1  1  0  0  0
  2 16  1  0  0  0  0
  3  1  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  1  1  6  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  2  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93081

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
13 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.06
32 0.15
33 0.15
4 0.09
5 0.09
6 0.09
7 -0.18
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
6 1 2 3 6 7 8 rings
7 1 2 3 4 5 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016B9900000001

>  <PUBCHEM_MMFF94_ENERGY>
37.5907

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18119808264093460774
12202030 40 14116929427726241045
12423570 1 8141535681429076423
12491281 212 18409733954189283936
13024252 1 13623794051752842967
13140716 1 17978793733378382451
13380535 21 18336558161131612790
13380535 76 18411409609931308234
13764800 53 18338240465350675267
14614273 12 18115014324655768639
14817 1 14563653163786941951
15309172 13 18260552194957715693
15490181 8 18340767018638961707
15534591 1 18202289073838775897
15775835 57 18201438013052510729
15906896 17 18272653458920027119
16945 1 18341897449514320339
1741750 31 18342177765082190720
18186145 218 18339645512309323564
19837323 101 18201443600794023362
20510252 161 18122342651554348618
20671657 1 18335986355224613538
21339142 36 17981876755277011751
21524375 3 18340203003327532924
22802520 49 17987819474191569414
228727 97 18130492090200916053
2334 1 18339641144480414649
23402539 116 18200295736413996820
23419403 2 15509717326779281033
23557571 272 17979924031690815284
23558518 356 18408328765449872267
23559900 14 18343024415855245908
2748010 2 18409456894486796462
276578 36 18268443355460829160
305870 269 18265613178239786504
430814 3 18336554823746617664
53812653 217 17988922305655232319
53812653 8 18272644636972551537
5706482 22 18411414007750680441
6992083 37 18040710394440399332
7364860 26 18056477240742683598
74978 22 18336830891876714284
81228 2 18048326822722493794

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.02
2.55
1.19
3.06
1.26
0.35
-2.91
0.08
-1.34
-0.73
-0.05
-0.3
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.285

>  <PUBCHEM_SHAPE_VOLUME>
175.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 617-beta-Chamigrene (442353)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.1776    0.2649   -0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6352    0.9331   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    0.0915    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    0.3381    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.0491   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -1.2295   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -1.3802    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -2.0246    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.3628    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    1.0518   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.2916    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.7497   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    0.1253    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.8469   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.1933    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.1557    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.5164    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    1.3889    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.1281    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.8632   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    2.1293   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.9170    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -1.4814   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.1021    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -3.0565    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    3.0514    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    2.3706    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.7875    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.0994   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.7785   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    1.3960   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.0021    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -1.3852    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.0594   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.3505   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -2.8943   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.2725    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    0.1258   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    0.3101    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442353

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
34 0.15
35 0.15
36 0.15
5 0.14
6 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 9 10 hydrophobe
6 1 2 3 6 7 8 rings
6 1 4 5 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006BFF100000003

>  <PUBCHEM_MMFF94_ENERGY>
37.8481

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18271238322624316458
10863032 1 17241344562994612124
11471102 22 18409165485060326035
12326174 3 18268446667028235878
12423570 1 11885096830863237388
13134695 92 18193256538466454204
13172582 1 18273207595289132158
13538477 17 17703501207355515783
14142880 1 17118583209096177009
14617773 55 17698419354806430574
14817 1 14978519851522684347
14993402 34 18272937102823443742
15219456 202 18186795847065262997
15490181 7 18268145551081691068
15775835 57 18340206405047230436
15881359 60 18044625742039728486
16945 1 18409158909402098651
17990270 104 18115588140965846466
18175812 5 18187648045949335313
18186145 218 17917713534594051101
20201158 50 18113900407807798187
20511035 2 18260821583970256724
20645477 70 18409445861274865415
21501502 16 18115598036644680869
22344851 341 17912356829854545146
23402539 116 17894899742402063679
23419403 2 17756387570965739564
23559900 14 17313383400958052210
2748010 2 18117852224438843338
276578 36 18342742956807891888
3060560 45 18131079233388527077
3286 77 18410288112423836417
5084963 1 18040148491984237813
528862 383 18341608209231632699
5337951 7 17822013090310024296
57812782 119 18113329800106815131
77492 1 17274812554493492161
81228 2 17258499375323647978

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.71
1.98
1.39
3.77
0.15
-0.17
-0.13
0.66
-1.39
-0.19
-0.02
0.02
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.822

>  <PUBCHEM_SHAPE_VOLUME>
178.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 616-beta-Caryophyllene (5281515)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -2.4611    0.0471    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.4643    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5923   -0.9178   -0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9999   -1.4224    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    1.7655   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.3501    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.4864   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -1.6514    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.3694    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.8940   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.3838    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.7632   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.0718    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.5672   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2868    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.5266    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.8503   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -2.0931   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -1.8914    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    2.5265   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.6181   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    1.4244    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.1685    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.0393    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.2604   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -0.0240   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.5607   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.7920    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    3.2137   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.8355   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -2.0420   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.8858   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.8521    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.8934    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.5964    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.7462   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    0.9112    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.2787    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.6409    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  6  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281515

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005096EB00000001

>  <PUBCHEM_MMFF94_ENERGY>
43.5708

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17980775839221238676
10980938 120 18410860945212842513
12382932 28 18339915030049758768
12423570 1 15808616745212193880
12524768 44 18341330007257436991
12654215 9 18262790783378113293
13140716 1 18410857702222513938
13172582 1 18263075685733509681
13897977 150 18340769342120966157
14178342 30 18270115850343904513
14251711 518 18265891367603445463
14251745 187 18341057380234985888
14817 1 16447308189279731858
15490181 8 17977671131864043357
15775835 57 18339091457306836774
15852999 172 18051948583927955140
15881359 60 17621320568643094706
161256 15 18339643334718784148
16945 1 18342179963878410965
17775402 16 18189895318667050301
20511035 2 18124325066914223982
20645476 183 17386850693583265596
20871998 184 17185881034407889416
21524375 3 18122054566517545546
21947302 44 18341617087166325950
230 275 18334006185979510222
2334 1 18194402427113935294
23419403 2 16468761761102310294
23493267 7 16950570934722325413
23559900 14 18340782533036651676
241688 4 18339371755652581272
25 1 18337684086802659860
2748010 2 18339084920345721150
2897 32 17974860462479320556
353137 74 18190188888250560772
53812653 166 18341057384234456624
63268167 104 18340497711103737840
7364860 26 18131068208202319870
7832392 63 18130515171180967921
81228 2 16387595413324212731

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.59
2.43
1.27
2.16
0.02
0.21
-0.49
-0.07
-1.15
0.29
-0.14
0.07
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.151

>  <PUBCHEM_SHAPE_VOLUME>
181.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 615-beta-Bourbonene (62566)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.3410    1.4901    0.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1699    0.0302    0.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6594    0.9655   -0.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9761   -0.4096   -0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5890    0.0249   -0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6751    2.1962   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.5036   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    0.6623    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.4227   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    2.2024    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.7818    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.7993    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.7084   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.2569    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.6964   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.3650    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.4634   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.5750   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.3680   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    3.2773   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    2.0307   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    1.7031   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    1.8566    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    1.3512    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    0.7214    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    2.5435    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    3.0865    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.5650    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.8112   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -1.2518    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -0.4196    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -3.0743   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -3.4291    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -2.6702   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.8733    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.3724    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.0092   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -1.3383    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.3237    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  6  0  0  0
  2 16  1  0  0  0  0
  3  1  1  1  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  3  1  6  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  2  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62566

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.3
32 0.15
33 0.15
4 0.12
9 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000F46600000001

>  <PUBCHEM_MMFF94_ENERGY>
42.6676

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342742939912917857
10967382 1 18337109072091119990
11132069 177 18410002222589887298
11769659 78 18408882970669907125
12251169 10 18412267237590693779
12382932 28 18342735225935577882
12423570 1 8818603972783951085
12553582 1 18335697226436982694
13024252 1 15141822591240079429
13027679 85 18413103987335146553
13140716 1 18339080500935143474
13172582 1 18341336600005654551
14128692 85 18335701680222811452
14178342 30 18195234753226845689
15001771 113 18410576184312006216
15076042 46 18128535951208156530
15375462 189 18261114071164090602
16945 1 18335416915227455029
20510252 161 18058166116109053056
20511035 2 18129373972569072573
20645477 70 17973995447793268703
20871998 184 18200307706661859078
21267235 1 18409739464527160774
21501502 16 18267025153286333039
22344851 341 18052827141053086552
22445834 79 18266184005421490051
22721475 48 18409167739865733574
232386 152 18342460378130036054
2334 1 18122062271641564222
23388829 49 18409729556295682028
23419403 2 17191439886104529404
23463225 33 18409450254266604519
23552423 10 18118968233088698965
23559900 14 18342449306532612754
2748010 2 18265607869717997134
2897 32 18264208187020832526
3312278 4 18410575072042064090
34934 24 18261664879402883552
427121 178 16123629223336161745
53812654 25 18201434804848642405
7364860 26 18197214956625848128

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.76
2.74
0.93
1.8
0.43
-0.14
2.08
-0.21
-0.1
-0.24
-0.03
-0.36
-0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.372

>  <PUBCHEM_SHAPE_VOLUME>
173.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 614-beta-Bisabolene (403919)
 OpenBabel04122607053D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.0478    0.4709    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0800    0.5482    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.4342   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.6493    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6133    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -0.9933   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.4839   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.2668    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    0.4399   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.9386   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.8856    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    0.1982   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -0.8348   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.0141    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -1.9431    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.4767    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    1.4674    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.5802    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1033   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.4251   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -0.4297    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.5290    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -0.7394   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.7181    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.1848    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.9792   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.5068   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -2.8884    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -2.1560   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -1.5113    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    3.7077    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    3.1486   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.9783   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.9477   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -0.1937   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -1.0425    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.7421    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -2.1211    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -2.8689    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
403919

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
161
139
143
157
175
158
128
118
211
192
28
130
150
207
21
134
71
217
145
39
81
180
107
13
174
230
195
120
76
215
20
119
84
204
79
87
163
137
65
80
209
75
83
4
229
185
146
9
101
132
49
14
227
213
41
203
121
173
179
222
67
93
183
86
50
164
171
122
224
197
142
188
226
15
52
165
90
17
30
92
12
42
22
198
225
112
160
60
127
219
168
109
24
235
114
136
10
99
196
45
214
234
218
70
43
138
11
236
232
59
32
125
63
29
58
152
85
77
73
51
2
78
7
135
47
3
96
167
151
182
194
154
169
6
184
117
172
23
105
19
144
206
199
223
54
55
147
200
25
111
91
129
181
187
110
100
69
68
131
220
94
98
57
228
18
82
186
108
191
74
208
27
176
64
201
156
35
44
38
56
126
133
97
141
166
149
8
123
26
95
159
37
16
231
62
189
221
72
115
202
48
31
205
88
34
237
148
102
46
61
36
153
104
33
233
177
193
53
190
66
113
140
40
5
216
162
155
210
89
106
178
103
124
212
116
170

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
3 0.14
31 0.15
32 0.15
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
3 13 14 15 hydrophobe
4 5 8 9 12 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000629CF00000001

>  <PUBCHEM_MMFF94_ENERGY>
14.8982

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18272371949425127432
11137873 295 18186804673196559073
12363563 72 18410298020802423596
12553582 1 18340781385383240006
12633257 1 15123504852070173123
12824470 246 18413108346610790849
12892183 10 15482406269351031463
13583140 156 13686292452791044677
14123255 52 8935003676457615582
14123260 362 11386369231287345151
1420 369 18341897376927579614
14251764 38 10811071835971304366
15342816 4 18341344378249560836
15375462 189 18273497866738614768
1798214 20 18333446538935314178
1813 80 18200327600781887509
18186145 218 14201406009741891732
19107657 9 8430316818438128758
19784866 240 18410859888645853471
200 152 18260267438805137614
20112054 13 10663824091384086875
20281475 54 18410860983535615504
20361792 2 18341893021514197869
20374829 77 18334852818475340107
20645477 70 18116144648410405457
20671657 53 18339364175130424585
20871998 22 18340480183479963633
20871999 31 16515680039957820783
22485316 2 18411139147044925288
22646028 28 18410856547103235686
231179 274 10447932771889612934
23402539 116 18335984181976157140
23402655 69 12901538044679319446
23403322 49 18334292054639329342
23526113 38 17896035619128071225
23559900 14 18260821618752351828
25 1 10737278065295012692
270888 7 9079123253864149046
27216 239 11095876086291875063
351380 3 18343022211429422766
4028521 119 12685090393053483966
4072396 5 16701757046321979351
465052 167 18198349640157880671
4921388 177 15936422134262807563
5262128 65 16081665429853408774
76465 3 18412262860786904042
7970288 3 18413107273049373622
83771 10 18411702109867417740
85463 6 17988915656876786502

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
9.71
2.24
1.14
7.14
0.87
0.01
-7.94
-0.2
-0.33
0.26
-0.77
-0.03
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.135

>  <PUBCHEM_SHAPE_VOLUME>
185.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 613-Bauerenol (111220)
 OpenBabel04122607053D

 81 85  0  0  1  0  0  0  0  0999 V2000
   -6.0373    1.2127    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    0.2460    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8598   -1.0540    0.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246    0.0934    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9168   -1.2349    0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2447    0.5231    0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8170    0.5676    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6480   -0.8899    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.4802    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.2696   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.3826    0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9894   -2.4733    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.4520    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -0.4416   -0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4622   -1.1680   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.5263   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    1.1991   -0.7696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0375   -0.3825   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.3505    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.0177    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.8690   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    0.2081   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -1.9412   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180   -1.5482    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.1965    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.0528   -0.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5429    2.1182   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    1.9649    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    2.5389   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667   -0.7477   -2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -1.4097    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    0.0201    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    0.9264   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    2.3987    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    1.6092    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -2.1892   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -3.2020    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    2.1613   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.8472    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -3.3028   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    1.1736    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    2.4820    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -0.1285   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.5725   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -1.8465   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.6178   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.4633   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.2642   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    0.8316   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -2.3058    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.4258    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.5963    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    2.6296   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    2.5216    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -2.4727   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -2.3597    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    0.0800   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    0.6289   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -2.9518   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227   -0.8157    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -1.5868    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -2.5238    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7677    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.9448    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.1458    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    1.2296   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.1162   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    2.0461   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    2.1675    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.2753    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    2.9120    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    2.9912   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.2538   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    2.3969   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -0.0360   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -1.7470   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489   -0.7421   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -2.4388   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357   -1.3328    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -1.2657    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843    2.1166    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 81  1  0  0  0  0
  2  3  1  1  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  1  0  0  0
  4  2  1  6  0  0  0
  4 32  1  0  0  0  0
  5  4  1  1  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  6  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11  4  1  1  0  0  0
 11 28  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 43  1  6  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 11  1  1  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 27  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  6  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111220

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
21 0.14
23 -0.29
26 0.28
3 0.14
59 0.15
6 0.14
8 -0.28
81 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 18 30 31 hydrophobe
6 2 3 4 5 10 12 rings
6 2 3 6 8 9 13 rings
6 4 5 11 15 17 22 rings
6 6 7 8 14 21 23 rings
6 7 14 18 20 26 27 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001B27400000001

>  <PUBCHEM_MMFF94_ENERGY>
157.5565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341336660541534640
10595046 47 18409448081234555949
10670039 82 18187373103887434100
10906281 52 18201734928932379571
11796584 16 16343696621527239599
12166972 35 18334579040048713373
12236239 1 18333449833111816231
12788726 201 17631741469500396553
13224815 77 18334583451206784810
13690498 29 17985267627789428871
13782708 43 17167863019810862267
13944108 23 16028436611681229813
14528608 73 18413388739382336740
14790565 3 18340771421296639665
14931854 50 18200330896050529692
15082195 135 18270972361845517356
15183329 4 18201438064976726941
15196674 1 18413102853685294075
15788980 27 18334014960666254929
17349148 13 17060344019534172225
17844677 252 18413671301139007385
18608769 82 18191312774161302259
18681886 176 18201428144014334130
19319366 153 18259978266978904034
19377110 9 11747228990673600358
1979834 28 12468353544822445560
19958102 18 18337380574649849959
20511986 3 18338218410672595582
21033648 144 17821446867902851103
21033648 29 15574711357878483341
21033650 10 16056056648612056514
21267235 1 18342461417370294250
22149856 69 18339938073467005331
22393880 68 18272369763007218676
23522609 53 18128841714647770705
23559900 14 18058165034331565246
23569914 152 16982381837649650773
23569943 247 12606866699216152389
2838139 119 18114460076321828773
3004659 81 18410855426491298338
34797466 226 17274542134767934648
4073 2 18113341925169127603
4093350 32 16200155430245390936
44317340 157 18272938219129922684
465052 167 10663825191428549060
474 4 17894916252092884110
5104073 3 18410853252778983027
513532 50 17775282777647999560
5283173 99 18341610391302255561
53794403 172 18119251911548215252
633830 44 17821728325731490282
6669772 16 17771332351996261984
7495541 125 17203315719743576018

>  <PUBCHEM_SHAPE_MULTIPOLES>
632.1
14.67
2.57
1.64
5.47
0.02
0.1
3.84
4.29
-1.35
-0.03
-0.48
0.15
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1331.433

>  <PUBCHEM_SHAPE_VOLUME>
350.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 612-Barringenol R1 (619407)
 OpenBabel04122607053D

 86 90  0  0  1  0  0  0  0  0999 V2000
   -3.4798   -4.1844    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -4.6371    3.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.7538    3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229   -3.0545   -5.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -3.0074    4.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -1.7573   -0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -5.8053   -1.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4152   -5.1652   -2.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2568   -5.2660    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5158   -4.5233   -3.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6948   -5.5561   -3.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3291   -7.2346   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -3.9292    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -2.6676    1.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6061   -2.4516    1.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -4.9127    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4387   -7.0565   -2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -4.7396   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -4.3740   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -3.9775    2.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1381   -4.1334   -4.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -5.7656   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -3.6446   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -2.4284    3.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -6.4826    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -1.4243    3.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6589   -3.4980   -4.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8006   -3.2240   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -3.7795   -5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -2.2093    4.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.9568    4.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3352   -1.6463    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -4.1611   -2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -5.6013   -4.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -0.8821    5.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -3.3455    5.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -5.9639   -3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -5.9194   -4.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -7.6897   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -7.9690   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -1.8097    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -5.8436    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -7.6993   -3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -7.5215   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -5.0700   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -3.6333   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -4.0086    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -3.2956   -4.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -4.9719   -5.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -6.2472    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -4.7722   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -6.3222   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -2.7695   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -1.4554    2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -3.1575    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -6.1958    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -7.0655    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -7.1778   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.6110    2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -2.6094   -4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -3.3900   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -2.3960   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -2.8606   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -2.9333   -6.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -4.6070   -6.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -1.1615    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -1.7906    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -0.5682    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618   -3.2102   -2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -4.8290   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -3.9228   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -4.9936   -4.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237   -6.0299   -5.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -6.4085   -3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -3.6201    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.8684    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.8396    6.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.7981    5.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.0192    4.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -4.2171    5.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -3.6729    5.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -3.0238    6.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    0.2056    3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -2.1240   -5.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -2.8178    4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.3167   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 75  1  0  0  0  0
  2 20  1  0  0  0  0
  2 76  1  0  0  0  0
  3 26  1  0  0  0  0
  3 83  1  0  0  0  0
  4 27  1  0  0  0  0
  4 84  1  0  0  0  0
  5 31  1  0  0  0  0
  5 85  1  0  0  0  0
  6 32  1  0  0  0  0
  6 86  1  0  0  0  0
  7  8  1  6  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  6  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  9  7  1  6  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  6  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  6  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  1  0  0  0
 14 24  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  1  0  0  0
 15 32  1  0  0  0  0
 16  9  1  6  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 27  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 16  1  6  0  0  0
 20 47  1  0  0  0  0
 21 29  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 30  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 15  1  6  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  1  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 26  1  6  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
619407

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
944

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQAAQAAFwAAJAAPA4PQPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4<I>a</I>-(hydroxymethyl)-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,6a,6b,9,9,12a-heptamethyl-4a-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DZVVEETZRZUXLI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
506.36073931

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
506.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.36073931

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  1  3
10  28  3
11  17  3
14  24  3
15  32  3
20  2  3
26  3  3
27  4  3
31  5  3
7  22  3
8  19  3
9  25  3

$$$$
NMPC 611-Baicalein (5281605)
 OpenBabel04122607053D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4895    0.8121   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -2.0081    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    0.2257   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    2.7306   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.9664    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -0.6482    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.6161   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.2970    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.7881    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.8277    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -1.5637    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.0266    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.7510   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    0.3488   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.6155   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.8734   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2343    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.5676   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.5403    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.6393   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.4280    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.7386   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.8136   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.9512    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -1.2666   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    2.4791    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    0.8777   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -2.7156    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255   -0.7196    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    2.4531   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281605

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 0.03
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
4 -0.53
5 -0.57
6 0.09
7 0.08
8 0.05
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 1 6 7 8 10 11 rings
6 12 16 17 18 19 20 rings
6 6 7 9 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_CONFORMER_ID>
0050974500000001

>  <PUBCHEM_MMFF94_ENERGY>
61.1558

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.635

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339625833760723370
10411042 1 17689154934293066891
10493431 412 18339651032044152737
10498660 4 18336260141788150588
10608611 8 18341891939688607520
10646746 165 18410575080885102356
11132069 177 18334858328844631853
11595378 159 17603852391542973760
12107183 9 17757824533820674602
12173636 292 18409726248833195909
12236239 1 17458062672821596660
12390115 104 18270977738669597353
12403259 415 18343580750572672472
12596602 18 16732988673360091488
12916748 109 18409171012656849146
12969540 114 18263343872423999615
13081056 2 18413671309649788072
13140716 1 17902800991535753979
13544592 145 18342186518716163590
138480 1 17545882629269661010
14790565 3 18340213968627856121
15042514 8 18191874629014126987
15196674 1 18411418414835460328
15375358 24 18343866628170143918
18186145 218 18201445748657453672
200 152 16988843873781078274
20510252 161 18342459261391150849
20645477 56 18410293635825541144
20645477 70 17275114895012171254
21033648 29 18341321241081973928
21065198 57 18411699928757072498
21267235 1 18409457998129536355
21279426 13 18197219153140998262
221357 26 18131348592072967968
23175994 123 17346886662654488392
23227448 37 18341048631101767684
23366157 5 17752208288487744162
23402539 116 18340481257063149071
23557571 272 18270690869461304646
23559900 14 18271806766663900630
245318 6 16449266475846609788
3004659 81 18262808359634794550
335352 9 18266740186854781782
350125 39 18410016563359523217
351380 180 18342736330058463036
3545911 37 18341896303412348872
4028521 119 18413669093372758356
4214541 1 18411419505757393856
474 4 17603592936905293988
495365 180 17346305030241941938
4990 188 18202286866647286734
5104073 3 18335984168716716290
633830 44 18200025132084018860
69090 78 18343581863005962822
77779 3 18412263939372328044
9709674 26 18342463672808276150

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.5
2.4
0.66
6.54
0.36
0
-3.41
0.5
-1.92
-0.11
0.29
-0.02
0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
857.448

>  <PUBCHEM_SHAPE_VOLUME>
200.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 610-Azulene (9231)
 OpenBabel04122607053D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.4810    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -0.7132    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    1.1786   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    1.6089    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.5885    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.0518   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    1.2221    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.2996   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.1161   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    2.2056   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -2.0924    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    2.6786    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -2.6534    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.1405   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.0065    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -2.1915   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -0.1393   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9231

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 7 rings
7 1 2 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000240F00000001

>  <PUBCHEM_MMFF94_ENERGY>
43.3237

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.18

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11712555358963329365
12524768 44 18125724491423207895
12897270 3 18410292527359936519
14325111 11 18410856594126401313
16945 1 18410856559724211591
18185500 45 18338516309646418082
19973954 147 18410858741493725449
20201158 50 18409726240238174510
21040471 1 18194683897996236032
23402655 69 18268412561410675421
23552423 10 18334015029179951255
241688 4 18121783820406076816
2748010 2 18410573993778328644
369184 2 18410572881508405883
5084963 1 18272934946354157330
528886 8 18411132532779218473
63268167 104 18411703153607624968
66348 1 18410575076199744874

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.5
1.81
0.62
0.24
0.02
0
-0.05
0
-0.36
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.035

>  <PUBCHEM_SHAPE_VOLUME>
108.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 609-Azelaic acid (2266)
 OpenBabel04122607053D

 29 28  0  0  0  0  0  0  0  0999 V2000
    6.1587   -0.5503    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728   -0.5526    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    1.4228    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    1.4103   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.1683   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.6889   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -0.6533   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    0.1822   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    0.2044   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.6682    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.6622    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.2003    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    0.1872    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.8519    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7931   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.3403   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -1.3392    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.3081   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.3076    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.8531    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.8210   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.8896    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.8275   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -1.2656    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.3377   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744   -1.2442    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -1.3467   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675    0.0046    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.0097    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2266

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
60
7
8
78
4
73
52
22
102
88
83
6
79
24
75
91
100
12
44
71
3
35
94
69
96
21
40
81
84
29
55
101
15
28
19
67
34
2
51
89
25
13
31
76
9
97
48
27
98
14
56
20
82
47
99
50
68
103
23
43
74
5
49
62
57
53
54
33
58
63
10
90
72
36
38
16
85
59
64
80
46
18
42
93
37
39
77
32
41
11
30
70
45
95
86
87
66
17
61
65
92

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.06
11 0.06
12 0.66
13 0.66
2 -0.65
28 0.5
29 0.5
3 -0.57
4 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 12 anion
3 2 4 13 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000008DA00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.2511

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18410294735078693122
117890 112 18412545396673420816
12091667 2 18343019995605716159
13533116 47 17240473664381986114
14123238 8 17894348878038246359
1420 363 18187369830594573387
14251718 22 18272088314248769403
14251732 16 18335140959447081035
14251764 46 18411134736102878307
17834072 33 18131067168619527398
17834076 25 18060700593411033727
187816 3 15123511415086143479
20281389 69 18408602560819101857
20621476 66 18058458612810998761
20645477 70 17774729645542002822
20767249 213 18342176682607753743
220451 1 16877943832490125378
23402539 116 18272645757837722839
23536379 177 18410855443017001058
42788 4 18410856559639828559
8209 1 18410573985151568142

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
16.28
1.03
0.59
0.18
0.24
0
1.66
-0.72
-0.02
0
0
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.489

>  <PUBCHEM_SHAPE_VOLUME>
151.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 608-Atractylone (3080635)
 OpenBabel04122607053D

 36 38  0  0  1  0  0  0  0  0999 V2000
    2.7095   -1.5543    0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.9432   -0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8910    0.5174    0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2532   -1.6534    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.7963    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    1.2751   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    1.2769    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.8429    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.9002   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    0.5580    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.3974    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -0.9705    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.6832    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.4808   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.5350    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    2.0070   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    0.3909    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.8441    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.6354   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.6849   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -2.1461    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.1708    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.6035   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -1.3685    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -0.7775   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -1.9054   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -0.2712   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5132   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.4891    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.1147    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    3.0307   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.9564   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -0.8332    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    1.9235   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    2.5356   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    2.6180    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3080635

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.14
11 -0.18
12 -0.04
13 -0.18
14 -0.3
15 -0.01
16 0.18
3 0.14
31 0.15
32 0.15
33 0.15
5 0.18
6 0.18
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
5 1 11 12 13 15 rings
6 2 3 4 7 8 10 rings
6 2 3 5 6 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
002F01BB00000001

>  <PUBCHEM_MMFF94_ENERGY>
31.38

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.406

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16248848716306050298
10608611 8 18410009905743275160
10922523 26 18201721713106877038
10967382 1 18265898140634904992
11132069 177 18412824685543192675
11715629 250 18200588206992353032
12173636 292 18408884057270259524
12251169 10 18336827498525255994
13140716 1 18338513037055483720
13221675 6 18340769329172767106
13675066 3 18201431455259734130
14144814 61 18410012143347065162
14223421 5 18409171012646416498
14325111 11 18410576167068911520
14787075 74 17536600960192744339
15196674 1 18410857672379191273
15309172 13 17489875933780684671
15375462 6 18409168817939305189
15442244 35 18265331712148299210
15536298 74 18342460352776943848
15775835 57 18272094919507544177
16945 1 18410014291084069963
17804303 29 18265621983196991406
17844478 74 18260834803932133313
18186145 218 18272377425529697832
19422 9 18342178873004365874
200 152 18202271507976117959
20510252 161 18342460348118304921
21267235 1 18410584980352553802
21501502 16 18411418410092165218
22854114 111 18410013243196471920
2334 1 18411134757815039704
23402539 116 18268982257897699910
23463225 33 18409167679925835666
23559900 14 18200028431526178674
238 59 16961501008147848301
2748010 2 18339362967890842398
335352 9 18049724010101662182
474 4 17605279690927551940
5104073 3 18410295821620913513
528886 8 18410569608711859970
69090 78 18201996621041519247
7097593 13 17753598058168274994
7364860 26 18343024372346195846
84936 31 15983421720701542463
90525 40 18131347488313618647
9709674 26 18411705369858702974

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.18
2.26
0.88
2.17
0.66
-0.33
1.19
0.76
-0.28
-0.1
-0.37
-0.15
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
693.444

>  <PUBCHEM_SHAPE_VOLUME>
179.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 607-Alpha-Thujene (12444324)
 OpenBabel04122607053D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.4956   -0.3217    0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7226   -0.7671   -0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0753   -1.7004    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    0.8520    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.2052   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.1500   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.0616    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.9750   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.0626    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    0.0184   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.9654   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.9179    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -2.5536    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    1.7746    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.6120    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.1131   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    1.8244    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.9439   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    0.9678   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    0.9175   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.8620    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -0.0546    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -0.9004    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.1506   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    0.7653   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -0.9728   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  6  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12444324

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.14
11 0.1
12 0.1
13 0.1
17 0.15
2 -0.06
3 -0.2
4 0.23
5 0.09
6 -0.18
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 5 8 9 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BDE2A400000001

>  <PUBCHEM_MMFF94_ENERGY>
24.8808

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17988652899721155001
12423570 1 9907917599809720131
12716758 59 17559968622897841782
12897270 3 17131836438751799148
13024252 1 14057001658639582790
137420 1 13656002294757188738
14993402 34 18113620062776699430
16945 1 18131359625948946115
20653085 51 17603877731443403260
21040471 1 18342188725764701554
23402539 116 17489290976145735412
23552423 10 18055362344336513527
2748010 2 17770206477663296811
29004967 10 16950565433095877882
369184 2 17917992763323672714
5084963 1 18337112271873228638
528886 8 17968086525748438079
68250623 7 16806459178299024067

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.75
1.26
1.16
0.28
0.27
-0.13
-0.43
-0.69
0.03
0.13
-0.26
-0.31
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.043

>  <PUBCHEM_SHAPE_VOLUME>
122.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 606-Alpha-Terpinyl acetate (111037)
 OpenBabel04122607053D

 34 34  0  0  1  0  0  0  0  0999 V2000
    1.5189   -0.5650   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.1921    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.6899    0.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0301    0.7292    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.4024   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.3583    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    0.4171   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -0.2962   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -0.6542    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    1.0874    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    1.7171   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -0.5815   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770   -0.6891   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -2.0911   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.6745    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.5780   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    1.1403   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    0.0022    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -1.3084    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -0.0385   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    1.4560   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.1852    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.4546    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.8945    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.2280    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.2898   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.0656   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.6282   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    0.3515   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -1.0850    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.2264   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -2.3206   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.7914    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -2.1856   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111037

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
22 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001B1BD00000001

>  <PUBCHEM_MMFF94_ENERGY>
29.4448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16200429204276810571
10465860 71 17095534967207469726
11769659 78 18201999889258547246
12251169 10 15195561303762513570
12932764 1 17632574993766477257
13296908 3 18337952286109415494
13538477 17 16271639117625459309
13571099 22 18411983563627553379
13581323 91 15051733079626278299
13705890 14 18260548901086870038
14144814 61 16702024170773516016
14344429 50 17131836507703572792
14350558 41 18342742918216561350
15219456 202 17968663850883831836
15375462 189 17632571648023714582
15477762 27 18409450297374409670
16945 1 18337690683988535856
1813 80 17773616948496048668
18186145 218 17530955909008973293
200 152 18344144782556781923
20201158 50 18259706696201350842
20233049 118 16588014710725617972
20279233 1 18186241740380958442
20281407 28 18412548695287288998
20361792 2 17917990547025686836
20388701 513 14692299395733047499
20523700 14 15357695310027396259
20559304 39 16056887947963843208
20645477 70 18408041835975212023
20671657 53 18262808367390727062
20871999 31 17604441695151570254
21119208 17 14706926233108427370
21501925 9 15626506103298560297
22445834 79 17346881130514980199
22485316 2 18343862221190865231
2255824 54 17703504519044475888
22802520 49 17604161409843825089
228727 97 15502378893806354821
231179 274 8718831976760148810
23402539 116 17095510795226388862
23526113 38 18187368709797903106
23557571 272 16879652584948984520
23559900 14 17312824888349191888
2748010 2 16807306936419001409
3286 77 18202561795972518683
474 4 17272554290844094448
4990 188 17894347791749240971
528886 8 13334740141339335344
633830 44 17894622678572998687
7364860 26 18116156756002854244
77492 1 16917067780247084649
90316 7 15841272541036320347

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.79
1.46
1.28
2.82
0.23
0.21
2.71
-0.78
-1.47
-0.22
0.18
-0.23
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.299

>  <PUBCHEM_SHAPE_VOLUME>
162.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 605-Alpha-Terpinolene (11463)
 OpenBabel04122607053D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0042    1.2245    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -0.0290    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.2893   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.3114    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.0271   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.1907    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.0065   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.0375   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    1.2769   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.2633   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    2.1503    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    1.2058    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    2.0517    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.6187   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.1378   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.6037    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -2.1163    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.9533   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.6506    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.4805   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.9511   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.0996   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.7778    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -1.1396   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -1.4982   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -2.1276    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11463

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
10 0.14
17 0.15
2 -0.28
3 0.14
4 0.28
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 7 9 10 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002CC700000001

>  <PUBCHEM_MMFF94_ENERGY>
10.6466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408882966575348175
12423570 1 14377592178046338736
12897270 3 18336540611968886623
12932764 1 18412261735621426273
14128692 85 18129942394099682783
14325111 11 18408041818694778180
15775835 57 18261395507538602629
16945 1 18262518203257482506
17844478 74 18041858301801526963
18185500 45 18266737974302974443
20201158 50 18413108363827764934
20653085 51 17749967625439289684
21040471 1 18334855064801206386
21293036 1 18410016576075093950
23235685 24 18260830388637272088
23402539 116 18341608201364222462
23402655 69 18266727001432050077
23552423 10 18335979848111510385
23559900 14 18343584024144412006
2748010 2 17617100651542178450
29004967 10 15626225727553948018
5084963 1 18341614875136797265
528886 8 18335416837854590689
63268167 104 18337393725348833152

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.62
1.57
0.78
0.57
0.01
0.02
0.03
-1.39
-0.47
0.07
0.02
0
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.88

>  <PUBCHEM_SHAPE_VOLUME>
122.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 604-Alpha-Terpinene (7462)
 OpenBabel04122607053D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.7199   -0.2501    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.3860    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    1.1401   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.3030    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.0267    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -1.3071    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    0.0794   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    0.3945    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -1.1740    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.1734   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.4416    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.8785    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.4204   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    2.0278   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    1.7438    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -2.3094    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.1568   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.4430   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.1310   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.1417    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    1.4787    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.1479    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -2.0927    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.7275    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.7959   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.7175   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7462

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.14
16 0.15
2 0.14
23 0.15
3 0.14
4 0.14
5 -0.28
6 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 7 8 hydrophobe
6 1 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001D2600000001

>  <PUBCHEM_MMFF94_ENERGY>
11.1056

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410568517747799833
12897270 3 18341898476027399911
12932764 1 18060700567630726015
14325111 11 18410573955287185617
14390081 3 18201433662313462665
14993402 34 18114189639431979605
15310529 11 16298383573902955045
15775835 57 17530973513641965972
16945 1 18408886239314047123
19026448 5 16081088182164841843
193761 8 17689156033998756035
20201158 50 17846501422142921670
20645464 45 18060128860544819962
20645476 183 17604160314553720838
20653085 51 16702034032224143401
21040471 1 18337391526436269194
21293036 1 18335709355308147133
23235685 24 18408604751494652159
23402655 69 18194382413737961661
23552423 10 17825674622881095781
2748010 2 18122062271804854133
3248919 1 17821445755089693547
369184 2 18131343111710087306
5084963 1 18189618246111003946

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.92
1.27
0.93
0.78
0.02
-0.01
-0.37
-0.06
0.36
0.03
-0.87
-0.08
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.456

>  <PUBCHEM_SHAPE_VOLUME>
122.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 603_CID_159218
 OpenBabel04122607053D

 47 45  0  0  1  0  0  0  0  0999 V2000
   -1.7904   -1.4936    2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    1.7515    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    2.2725    3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.0070    2.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -4.5468    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4371   -2.9988   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.0748   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.0748   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.0748   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.0748   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    0.7488    1.1054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8541   -0.6035    1.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4672    1.3792    2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.4286    2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.9525    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -1.3110    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.9134    3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -1.8118    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -2.6710    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466   -0.6049   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.0593    3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.2810    2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699   -3.2416    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -1.1665   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -2.4739   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.5766    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -0.3981    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    2.2700    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    1.7304    3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -2.8462    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    1.7534    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -3.2682    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.4183   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    0.4360    3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.5573   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.4387    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -2.5723    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -4.9966    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0225   -2.2688   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.0109   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.0748   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.0109   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.0748   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.0109   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.0748   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.0109   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.0748   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6 25  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11  2  1  0  0  0  0
 12 27  1  1  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
159218

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
364

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromene-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O6.4H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;;;;/h1-5,13,15-20H,6H2;4*1H2/t13-,15+;;;;/m0..../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KGQDGODORNWSJK-XTFQXXJKSA-N

>  <PUBCHEM_EXACT_MASS>
362.12129689

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H22O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O.O.O.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O.O.O.O

>  <PUBCHEM_CACTVS_TPSA>
114

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.12129689

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  16  5
14  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  23  8
11  2  6
20  24  8
21  22  8
23  25  8
24  25  8

$$$$
NMPC 602-Asperglaucidec (10026486)
 OpenBabel04122607053D

 61 63  0  0  1  0  0  0  0  0999 V2000
    3.8832   -1.1535   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -0.1870    1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.2715   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -1.0382    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -0.4485    0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.5781    0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -1.6990    0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3324    1.4733    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5171   -2.7935   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    2.6956    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.2086    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -1.5042    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -3.3549   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    2.8564    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -2.7750   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -4.4532    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.9586   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    2.2507    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    3.6100   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.2934   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -4.9717    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.1854   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.3989    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    3.7581   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -4.3919   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    3.1525   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -0.9479   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343    1.1192   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.4642    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.5885   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    1.3319   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    1.6768    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8008    1.6107    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.0048    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.3676   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6254   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -2.4204   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.0434   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    3.6080    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.6493    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.7113    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -2.4337    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    2.1498    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -1.9224   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -4.9122    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.6750    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    4.0845   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.8420   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -5.8263    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    1.9381    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    4.3444   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -4.7951   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    3.2690   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    0.9073   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    1.4916    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -1.4824   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -0.1744   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    0.1725   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155    1.2810   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889    1.8861    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8535    1.7746    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  6  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  2  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10026486

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
86
97
42
36
94
12
61
99
78
79
41
16
20
87
67
44
84
71
5
57
39
10
35
26
59
51
72
23
80
52
62
75
13
17
58
45
96
88
38
81
60
95
73
43
32
76
77
19
65
11
63
70
18
4
101
50
100
37
48
14
21
83
49
7
31
22
3
98
64
46
89
8
69
85
90
66
6
27
9
33
25
24
102
68
47
93
92
30
54
55
74
15
82
40
53
29
28
91
2
56

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.43
10 0.14
11 0.57
12 0.28
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 0.54
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.66
28 -0.15
29 -0.15
3 -0.57
30 0.06
31 -0.15
32 -0.15
33 -0.15
38 0.37
4 -0.57
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 0.3
8 0.36
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 13 15 16 20 21 25 rings
6 14 18 19 23 24 26 rings
6 22 28 29 31 32 33 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
0098FDF600000001

>  <PUBCHEM_MMFF94_ENERGY>
79.4288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

>  <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17832144200875883317
1100329 8 18411695496045030322
12440605 4 18121509204339443490
1361 2 18339645520999381018
14117953 113 18339643318124315390
14790565 3 18411982451442260621
15297060 5 18060698412279908362
15439362 3 18411416228592462740
15483637 11 18193559097406154234
15484559 13 18339646624700663239
15664445 248 17981056219213085799
15968369 153 17699552943148214847
16090146 7 17774454814273030762
16112460 7 18340198687307536671
16628084 112 17834396714330067702
16728300 4 17246088741537962394
17492 54 18115607967479500868
20775438 99 18201426004745951542
23576562 1 18262248827889447580
249057 3 18410575068132205702
25019877 29 17630873929504702910
3178227 256 18338243661265214667
338550 245 18264766730575165492
340366 18 18408038528892501156
38695281 34 18409449193795128989
4058900 60 18340778061670013581
463206 1 18341889731880647724
5309563 4 17835520419454977675

>  <PUBCHEM_SHAPE_MULTIPOLES>
645.69
12.92
6.66
1.38
7.85
6.6
-0.02
-9.44
-0.92
-0.41
-1.03
0.2
-0.29
-1.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1365.652

>  <PUBCHEM_SHAPE_VOLUME>
357.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 601-Ascorbic acid, 2,6-dihexadecanoate (54722209)
 OpenBabel04122607053D

114114  0  0  1  0  0  0  0  0999 V2000
    3.5139    2.4610    0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -0.0748    4.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -1.4151    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -0.0444   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    4.5662    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    1.7813    4.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.9529    2.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -2.6921    3.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.2175    3.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0408    5.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -3.8137    9.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3389   -4.3963    9.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.2575    4.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -2.0285    6.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.3056    9.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -4.2260   10.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.9591    4.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -2.5984    5.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -1.5454    8.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -4.9420   12.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.8927    3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -4.0650    5.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -1.7627    7.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -6.4499   11.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    1.5448    2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -4.9894    6.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895   -7.1399   11.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.2382    7.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    3.0754    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -5.0061    7.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2433   -7.0329   13.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    0.2636    7.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    3.7449    2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -5.4533    7.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -7.6313   14.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    1.0813    6.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.0299    1.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8292    0.5676   -0.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1262   -6.8662    6.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000   -9.1133   14.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.6642    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    0.9978    5.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    2.1037   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922    0.6010    2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -0.2926    3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411   -1.6069    2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -1.6279    3.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -1.3242    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -3.0668    4.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -1.6682    5.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -4.3094   10.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520   -4.0417    8.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -5.4507    9.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -3.9303    8.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.3617    5.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.7693    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -2.5820    7.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.0102    6.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345   -2.0819   10.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -1.9443    9.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -4.5885   10.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005   -3.1653   11.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.5107    5.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    2.0017    4.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768   -2.4791    6.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.0100    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -1.8468    8.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483   -0.4812    9.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7078   -4.7371   13.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224   -4.5233   12.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.1514    3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    1.3439    3.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -4.3846    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -4.1737    4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -2.8205    7.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8061   -1.2865    6.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782   -6.8942   12.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -6.6508   10.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    1.1941    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.1824    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -6.0020    6.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -4.6966    6.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548   -8.1904   11.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1144   -6.7196   10.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -1.7758    7.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -1.4630    6.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    3.3929    3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    3.4451    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -5.6687    8.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -4.0112    8.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2133   -7.5322   13.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -5.9829   13.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642    0.4701    8.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.5810    7.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    3.3533    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    4.8082    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -5.4080    8.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -4.7616    6.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804   -7.4897   15.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438   -7.0953   14.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940    0.7863    6.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    2.1357    6.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -0.0292    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.3217   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -7.5738    7.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -7.1683    6.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -6.9432    5.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1318   -9.6668   13.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966   -9.5171   14.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486   -9.2966   13.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    2.4269   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.6246    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.0100   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    2.2452    3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  1 43  1  0  0  0  0
  2 42  1  0  0  0  0
  2 45  1  0  0  0  0
  3 37  1  0  0  0  0
  3 46  1  0  0  0  0
  4113  1  0  0  0  0
  5 41  2  0  0  0  0
  6 42  2  0  0  0  0
  7 44  1  0  0  0  0
  7114  1  0  0  0  0
  8 46  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 14  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 16  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 17  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 18  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 19  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 20  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 21  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 22  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 23  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 24  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 25  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 26  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 28  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 27  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 29  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 30  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 31  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 28 32  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 33  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 34  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 31 35  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 32 36  1  0  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 41  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 34 39  1  0  0  0  0
 34 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 40  1  0  0  0  0
 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 36 42  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37 44  1  0  0  0  0
 37103  1  1  0  0  0
 37 38  1  0  0  0  0
 38104  1  6  0  0  0
 38 43  1  0  0  0  0
 38  4  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 39107  1  0  0  0  0
 40108  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 43111  1  0  0  0  0
 43112  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
54722209

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
824

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
34

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIAADQCAIACAAgIAAACAFAAEgBFBIAIAQCUAAFwAALIQPIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxy-ethyl] hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-(1-oxohexadecoxy)-2H-furan-2-yl]ethyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2-[(2<I>R</I>)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2<I>H</I>-furan-2-yl]-2-hydroxyethyl] hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2-[(2R)-4-hexadecanoyloxy-3-oxidanyl-5-oxidanylidene-2H-furan-2-yl]-2-oxidanyl-ethyl] hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-keto-2H-furan-2-yl]-2-hydroxy-ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
TUYRNAGGIJZRNM-LBHUVFDKSA-N

>  <PUBCHEM_XLOGP3_AA>
14.1

>  <PUBCHEM_EXACT_MASS>
652.49141912

>  <PUBCHEM_MOLECULAR_FORMULA>
C38H68O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
652.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O

>  <PUBCHEM_CACTVS_TPSA>
119

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.49141912

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
46

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
37  103  6
38  4  5

$$$$
NMPC 600-Asclepic acid (5282761)
 OpenBabel04122607053D

 54 53  0  0  0  0  0  0  0  0999 V2000
    6.6470   -0.7858   -0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038   -0.2443    1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -1.9688   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -1.8734    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -1.5210    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -2.3569   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.6182   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -2.3149    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -1.1447    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069   -0.9453    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    1.9821   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    2.4964    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.8141    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.6336   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    0.1103   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -1.2371   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.2806   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    3.1155    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    3.2854   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -0.7076    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.3458   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -3.0023   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -0.8400    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.4845    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -0.4859    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -2.1334    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -3.3885   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.7517   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.6576   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -1.0187   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -2.6569   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -3.0391    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.1074    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.7426    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -1.0709    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.6387    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.6856   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    1.0265   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.8062    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    3.4680    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    1.1870    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    2.7903    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    3.3407   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.6677   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.1069   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -2.2832   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -0.6555   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.9286   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    2.3975    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    4.0729    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    4.0222   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    3.6290    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    2.3373   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -0.4349   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282761

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
19
51
65
7
25
20
35
13
54
34
2
77
10
17
56
27
76
15
45
14
4
60
16
37
38
49
36
55
43
31
39
3
11
72
6
41
12
47
71
78
29
18
53
75
68
5
44
66
30
8
26
48
46
67
24
42
40
22
52
57
59
61
21
9
63
50
58
73
74
32
62
69
33
23
64
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
13 0.14
15 -0.29
16 0.06
17 -0.29
2 -0.57
20 0.66
45 0.15
48 0.15
54 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 11 13 17 hydrophobe
3 12 14 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509BC900000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.1344

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 173 18410295779046201694
1100329 8 18410294705029947593
12596602 18 17458063746595518026
12838862 33 18265598919776649229
13402501 40 18341610391111805976
14466204 15 18336263461824172818
18336668 15 18186243926345349693
20721686 56 18263927816431069779
23402539 116 18413384341215246966
23557571 272 18343029865425069718
23559900 14 18412536613903358489
338550 245 18335421334923174764
59567204 34 18410294705446549268

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
13.41
4.23
0.86
11.31
3.11
0.08
-5.5
1.15
-0.4
-0.33
0.24
-0.03
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
734.047

>  <PUBCHEM_SHAPE_VOLUME>
252.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 599-Ascaridole (10545)
 OpenBabel04122607053D

 28 29  0  0  1  0  0  0  0  0999 V2000
    0.1225   -1.0148   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -1.0664   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    0.0646   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0876    1.3718   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.0224    0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4403    1.3187   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.0255   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.1374    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -0.1835    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.1666    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.1450    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.3344    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.4839   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    2.2613   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    2.1686    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    1.4042   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.1577   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.2326    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.3134    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -0.1009   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.1477    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.6061    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.0963    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.0809    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    2.1365    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.5382    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -1.3729   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.1538   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10545

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
18 0.15
19 0.15
2 -0.28
3 0.42
5 0.42
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 7 11 12 hydrophobe
8 1 2 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000293100000001

>  <PUBCHEM_MMFF94_ENERGY>
46.2568

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412549816521556111
11769659 78 18201712981406904055
12423570 1 14963325378184349765
12716758 59 17822853069880465529
12932764 1 18413672409277233108
13024252 1 16732986413911491584
14993402 34 18342460382514739085
15219456 202 18337666430260917932
15310529 11 18410571781996778122
15775835 57 18272373122109565220
16945 1 18187370968723905557
20653085 51 18338240345044397344
23235685 24 16917071066013084656
23552423 10 17604153618915574834
2748010 2 18261669264380110620
29004967 10 18187653534738237064
369184 2 18413668006735320600
5084963 1 18113905901086806788
528886 8 18339073890779852135
68250623 7 17827071801670530891

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.1
1.34
1.11
0.33
0.3
0.18
-0.36
0.27
0.34
-0.16
-0.08
-0.18
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.027

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 598-alpha-Santalene (94164)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
    1.9710    0.7362   -0.5700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2658    0.2001   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5833   -0.4929   -1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8518    0.3074    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5513   -1.0551    0.7841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9871   -0.5969    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.7107   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.0078   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.1171   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    1.2772    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.6621    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.8534   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -0.0806   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613   -0.3285   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.1343    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    0.6996   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.5306   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -1.6891    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.0145    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -1.4380    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.5600   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.0138   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    2.8597   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.1554   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    2.0300   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    1.0992   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.3828   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.6932    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.1397    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.7917    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.1932    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.6641    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.7161   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -1.2332   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    0.5122   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -0.4541   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.4448    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    0.9539    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    1.9910    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  6  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  1  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  1  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94164

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
20
11
18
6
15
5
27
14
25
1
12
17
10
19
4
21
24
16
26
3
13
22
28
23
8
2
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
33 0.15
4 0.09
6 0.09
7 0.09
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016FD400000007

>  <PUBCHEM_MMFF94_ENERGY>
62.2036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 17967248702130318526
12423570 1 13087888150728304206
12616999 72 18201164329198988895
12932764 1 16588016944377689027
13296908 3 16272210777993986003
14115302 16 18341897423760516255
14144814 61 18131071519949055467
14252887 29 15698006257530786511
16945 1 18187377553415120562
18186145 218 18113344102442953739
20233049 118 18201719556795878576
20279233 1 17274822480189501431
20645477 70 17313093117130369019
212847 35 16950278482114992781
21503847 285 13118282542680142311
21730867 7 12973877105009045529
22892500 29 17530961418824091334
231179 274 17385436639846160639
23402539 116 18187635882338274012
23402655 69 18259983773532204397
23557571 272 15698282209817734963
276578 36 13984655962453665481
3060560 45 18335145297454085014
4047638 21 16732703861035159230
474 4 17532943915546252589
522135 26 17894345571235279215
5337951 7 16443071625070244208
74978 22 18114466755359853891

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.81
1.52
1.29
11.66
0.31
-0.11
-0.32
1.13
-0.72
0.19
-0.57
0.28
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
653.633

>  <PUBCHEM_SHAPE_VOLUME>
178.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 597-ar-turmerone (160512)
 OpenBabel04122607053D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -1.9172   -0.9502   -1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -2.1148   -0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9516   -1.8531    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.8581   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -3.2303    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.3967   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -0.2143    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.8059   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.4239   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.7562   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.9387    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.4114    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    1.1139    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    2.6571   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    2.3389    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.7835   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -2.4811   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -1.5510    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -2.7700    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.9825    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -4.1601    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.4292    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.9071   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.5763    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.1257   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    1.4514    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.7066    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    2.6284   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    3.5404   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.7619    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    3.2122    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394    2.2007    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    2.5639    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    1.4403   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    0.9298   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -0.2546   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160512

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
55
51
29
52
64
26
57
5
43
37
12
22
50
42
19
65
63
41
31
1
45
34
47
35
20
46
13
25
14
44
61
30
58
6
3
49
66
48
4
10
67
40
36
28
21
23
32
11
27
7
59
16
62
18
60
15
39
24
56
33
54
9
17
53
8
38

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 -0.28
14 0.14
15 0.14
16 0.14
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
4 -0.14
6 -0.15
7 -0.15
8 0.49
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
3 13 15 16 hydrophobe
6 4 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0002730000000002

>  <PUBCHEM_MMFF94_ENERGY>
37.628

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18041846108210220264
10498660 4 18411981394833034549
11471102 22 14780090013543491472
11640471 11 18336252522499810473
11725454 13 16627681903869928722
12173636 292 18265339588743695703
12363563 72 10303819765161661157
12491281 212 18043531831587441752
13132413 78 18051688837760643578
13134695 92 17757824533515206055
13294875 104 18342732984379335490
13464514 151 18342471309212220302
13618510 140 18411138043449534713
13764800 53 18262528107773879107
13839132 238 18268154326016348990
13965767 371 17895464860750051980
14123255 52 18408605880918511893
14787075 74 18266737077467342131
15775835 57 18411698794205373757
17134986 127 18411141311681834965
17357990 137 18040998492209019084
1741750 31 18264208183036958744
17834072 32 18266462181674179848
1798214 55 18409173211881071397
18981168 100 18263381277078103523
19765921 60 18343865540973673627
20510252 161 18049728708664333395
20671657 1 18337674096582511871
21041028 32 17614281061478882466
21524375 3 18411978070111401631
21713013 43 14907893933721006525
21864079 5 18199757942622520521
2255824 54 18194119616703654043
22854114 111 18338235951561541147
23402539 116 17836079344602257694
23557571 272 17689724477331562542
25 1 18341346508479466646
2637199 183 18057064440039273121
305870 269 18334855034931906362
312423 11 18129379303114038583
474 4 18408315579936702937
49207404 50 18115047224722174945
526903 126 18270678800376739193
549884 4 17917996048757356937
568465 68 13840806903816283344
6333272 397 18408887364838240761
633830 44 18271814458760469261
6442390 28 18193582127395537131
7364860 26 18266457607554764302
81228 2 17612887297399795138
84936 182 18342454820347578392
9981440 41 18265886033359553098

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.67
3.07
1.27
4.54
0.99
-0.16
-6.32
-0.51
-1.25
0.78
-0.09
-0.05
-0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.887

>  <PUBCHEM_SHAPE_VOLUME>
190

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 596-Artemetin (5320351)
 OpenBabel04122607053D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.2134   -0.7773   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.6294   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.1395    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -2.6295    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.0527   -0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    2.9718   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -0.3288    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -1.0764   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.6877   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.5687   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.3119   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    1.5732   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    1.8454   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.0505   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.8402   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -1.6829    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.2756    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -1.5347    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -0.0201    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -0.4246   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.3636    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -0.7375   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -0.7678   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    3.2401    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    0.1276    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.3530   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    0.9009    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876   -2.4503   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.6643    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.2593    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.4536   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0577   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    2.7487   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    2.5669    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    3.6334    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    4.0866    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305    0.2144    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.0695    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271   -0.6921    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -3.7510   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -4.1898   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -2.7134   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.7688    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    1.1723    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    1.7005    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633   -2.7815    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -3.0714   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -2.5588   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320351

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
3
6
8
2
10
4
9
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.09
13 0.47
14 0.03
15 0.08
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.36
5 -0.53
6 -0.57
7 -0.36
8 -0.36
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 9 10 11 12 13 rings
6 14 19 20 21 22 23 rings
6 9 10 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00512E9F00000001

>  <PUBCHEM_MMFF94_ENERGY>
134.7678

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.868

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268133281119658690
11405975 8 18340777043635475627
11524674 6 17275101695876635591
12166972 35 17676778604151022220
12236239 1 17458351788940688164
12553582 1 18260827098808328915
12596602 18 17775284997181455762
12633257 1 18339374032364932689
12788726 201 18114181869973609641
13140716 1 18338239379256868105
13540713 5 18193014796960485117
13782708 43 17988642969952459190
13862211 1 18408326584006931791
13911987 19 13913190958782720910
14294032 229 17461441317668046277
15131766 46 15624789825856662832
15348495 7 18060697312209234690
17349148 13 17240483581218826738
17492 89 18122630719681132319
1813 80 17240754133798850508
18222031 100 18409166636475701014
18681886 176 18114188519468882198
19141452 34 18131354128728827063
200 152 16153426129960992300
20028762 73 18199748205821326207
21033648 29 17417517047422803106
21267235 1 18260558813934666675
21792934 111 18340487859662045281
21859007 373 18115288005021757045
22122407 14 15698285525073967947
2297311 6 18338524040946136844
23366157 5 17751928161898636716
23522609 53 17974044792572416381
23557571 272 18269840822445641860
23559900 14 18338513148909496149
23569914 152 12400736873854054539
3004659 81 17749394762912287486
312425 54 18130790053161775411
335352 9 18408326584402415061
3383291 50 18260832648445107947
3411729 13 18193838369808888832
3882209 13 17120545815845675407
5104073 3 18267031737998582721
57527293 21 18059275644397057046
59755656 215 18264772060709227542
7495541 125 18202002114990376078
7970288 3 18336828696669196590
9709674 26 18119254115118586475

>  <PUBCHEM_SHAPE_MULTIPOLES>
529.27
14.93
3.05
1.32
3.26
0.47
0.42
-9.04
4.22
-1.91
-0.48
1.75
0.11
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1151.125

>  <PUBCHEM_SHAPE_VOLUME>
289.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 595-Aromadenderne (11095734)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.9887   -0.2673   -0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2767    0.1659    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    1.1696   -0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -0.5966    0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4872    0.0195   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7192    2.2662    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -2.1071    0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2757    0.2693    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.2929   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.0146   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -2.3327   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    2.4771   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.4626    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -3.0958    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.8766    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.8254   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    1.4980   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.1955    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.0287   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    3.1883   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    2.1692    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.2763    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    0.6205    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.7139    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    0.9439    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -1.2808   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.3682   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.4064   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -0.9140   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.9546    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.1803    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -2.5139   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    2.4567   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    3.4896   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -2.9003    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -4.1187    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -3.0591   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.1978    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    2.9235    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  1  1  6  0  0  0
  4 18  1  0  0  0  0
  5  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  4  1  6  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11095734

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 7 10 11 rings
7 1 3 4 5 6 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00A94EB600000001

>  <PUBCHEM_MMFF94_ENERGY>
46.3363

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.247

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122065303772229295
12423570 1 12462754835433750730
12524768 44 17834397095858502287
13140716 1 18410295825995488569
13172582 1 18336267859833604617
1420 336 18265050421570365019
14251711 518 17759238892031218522
14251745 187 18342740668033701286
14614273 12 18188479186466545357
14817 1 11995856383747929233
15001771 113 17976828901693932645
15076042 46 18267024036267775398
15309172 13 18265343810749684945
15775835 57 18198065776609290241
16945 1 18337383825449501492
17990270 104 17690279734576570006
193761 8 17977382733495133615
19591789 44 18050860909319938591
20510252 161 18270963552091568177
20511035 2 17113806397992926925
20645477 70 16249124692665066207
20905425 154 18125159333782945014
21501502 16 18339088214744191492
22802520 49 18200889378514912670
2334 1 18265052616293540957
23402539 116 18270668883022959399
23419403 2 16541791418014142765
23559900 14 18200315417151613110
2748010 2 18265046023624028837
2897 32 17761215418674095204
43471831 8 18262798458606315186
5084963 1 18130795606527725074
5255222 1 18123466085886439756
53812653 166 18198626540403115920
7364860 26 17620753882167969125
81228 2 18338792445941837323

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4
3.24
0.94
1.39
0.99
-0.23
-0.36
-0.21
-1.42
0.07
0.34
-0.14
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.573

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 594-Arjungenin (12444386)
 OpenBabel04122607053D

 84 88  0  0  1  0  0  0  0  0999 V2000
    7.0041   -0.9068   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -3.0716    0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -1.6333   -1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.3614   -2.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    3.1207    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.6559    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.8783    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2522   -0.4442    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7866   -0.2927    0.7695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9481    0.4504   -0.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4775    0.5365   -0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3209    1.7634   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.4458    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    1.9116   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    0.5746   -0.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2582   -0.4371    0.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4303   -1.3551    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -1.7101    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.7116   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.9385    0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2144    1.7267    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.5124   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.8879   -0.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0609   -1.2535    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -1.7149    0.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9793    0.3324    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -0.4087   -1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -1.6476   -0.3697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4198    0.8842   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.6643   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    1.1866   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    1.4516    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.3157   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.9143    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -2.7894   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304   -1.9325    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.0037   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.0138   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    2.7656   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    1.3641   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    2.4894   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.5250    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.6165    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -1.1502    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -2.4008    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -2.2703   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -2.2939    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    2.0685   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    2.5509   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    2.0980    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    2.6275    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.1713    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    2.4820   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.8645   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -1.4273   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.8821    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.3658    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    0.1187    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -0.0514    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    1.4170    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -0.0243   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -1.4536   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.4223   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -2.5761    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    1.7941   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664    0.8848    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    1.2197   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    2.2087   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    1.0129    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    1.5945    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    2.4498    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0639   -0.2986   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   -0.2013   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -2.6233   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -2.8534   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -3.7628   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258   -1.9535    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -1.1756    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -2.9021    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -1.8378   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -3.5691    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -2.5347   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.2437   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    3.7660    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 80  1  0  0  0  0
  2 25  1  0  0  0  0
  2 81  1  0  0  0  0
  3 28  1  0  0  0  0
  3 82  1  0  0  0  0
  4 31  1  0  0  0  0
  4 83  1  0  0  0  0
  5 34  1  0  0  0  0
  5 84  1  0  0  0  0
  6 34  2  0  0  0  0
  7  8  1  1  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  1  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  6  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10  7  1  1  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  1  1  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  6  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  1  1  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  1  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  1  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 16  1  1  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12444386

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.14
13 -0.28
16 0.14
17 0.14
2 -0.68
20 0.06
23 0.28
24 -0.29
25 0.28
28 0.28
3 -0.68
31 0.28
34 0.66
4 -0.68
5 -0.65
56 0.15
6 -0.57
80 0.4
81 0.4
82 0.4
83 0.4
84 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 30 35 36 hydrophobe
3 5 6 34 anion
6 10 13 16 19 20 22 rings
6 16 20 28 29 30 33 rings
6 7 8 10 13 17 24 rings
6 7 8 9 11 12 14 rings
6 9 11 15 18 23 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BDE2E200000001

>  <PUBCHEM_MMFF94_ENERGY>
168.0908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
86.411

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410855481861461184
11007060 377 17968099754205771961
11135609 187 18113900519772515836
11545043 162 17704072888829886944
11578080 2 17058393409435707057
12107183 9 17978792303017213945
12107698 1 18201999971079359769
12166972 35 18411982493949179593
12236239 1 18411699889385149949
12516196 113 18335416889447043052
12596602 18 18272368689534744960
12633046 712 18128803184173774308
13073987 5 18342173367230819600
13533116 47 18339078314617428584
13583140 156 16988555775912082225
1361 2 18334573555871764330
13782708 43 16917348160302716487
13811026 1 18113611309264422891
14068700 675 18271239525969292941
14118638 360 18411136952722624082
14347332 77 18413386557866108383
14790565 3 18040722424464583620
14840074 17 17240207637732868703
14856354 85 18131634512905092583
15001296 14 18197493137441946318
15082195 135 17532947206213563220
15183329 4 18272374165470087734
15361156 5 17896051965883908372
15799311 1 18339090306329876550
17349148 13 18343024397472376001
17844677 252 18131070450301998712
18927931 339 18131071554778181919
19958102 18 18260541247112711999
20511986 3 18337941320820668464
21033648 29 15626222377505876785
21236236 1 18408603647909726691
21267235 1 18260830441021158379
21424621 283 12902364830838514255
21859007 373 14116700652114284211
22393880 68 17749938969153584316
23522609 53 18191052073519714604
23559900 14 18338226193728641265
23569914 152 17177668344354097847
23569943 247 17824534167694857970
24771293 8 18187924032291125764
24771750 20 16737509993927600172
3004659 81 17967531256045913530
34797466 226 17417816179511421880
350125 39 18409728469922241761
3633792 109 18040424500269057559
4015057 19 17676214597256305000
4073 2 17894635889254474730
497634 4 18408601448923485525
5104073 3 18340761568546639664
6086070 43 18201148880228512032
9896288 288 18270413707196145003

>  <PUBCHEM_SHAPE_MULTIPOLES>
705.65
16.27
2.69
1.78
4.68
0.34
0.2
5.8
2.67
-1.3
-0.32
0.33
-0.29
-1.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1506.477

>  <PUBCHEM_SHAPE_VOLUME>
385.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 593-ar-curcumene (92139)
 OpenBabel04122607053D

 37 37  0  0  1  0  0  0  0  0999 V2000
    0.1974    1.9666    0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506    1.4651   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.8572    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    0.5254    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    3.0166   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.6659    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.0688   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.1391    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -0.3531    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.9503   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -1.1611    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9010    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -2.2512    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -1.2319   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -1.8562   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    2.4769    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.9708   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    2.3408   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.3653    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    1.0284    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    2.6194   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    3.8752   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    3.3880   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.2878    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.2166   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    0.8076    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.5089    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.5749   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -3.1796    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -2.4283   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -1.9928    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -1.2054   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -0.5185    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802   -2.2305    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -1.9602   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.8442   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.5498   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92139

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
29
39
25
12
21
2
44
34
15
18
50
6
48
52
41
46
30
13
10
33
11
27
51
26
38
22
31
45
49
24
43
28
5
40
4
53
8
17
20
42
23
32
19
35
36
14
16
9
47
7
37
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.15
11 -0.14
12 -0.28
13 0.14
14 0.14
15 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 0.14
6 -0.15
7 -0.15
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
3 12 14 15 hydrophobe
4 1 2 4 8 hydrophobe
6 3 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000167EB00000003

>  <PUBCHEM_MMFF94_ENERGY>
29.8488

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410294683433473515
11046707 91 18339645525341944226
12006461 19 18343303639066216250
122479 349 9511162058821142024
12346177 29 18342173311676020665
12363563 72 18334018276344129659
12553582 1 18263380156128445507
12633257 1 17489317317190724891
12707595 3 17967821578006381785
14251731 5 18340771438039003034
14251764 38 10157773796741355859
14252887 29 18410571820546138680
14350558 41 18130511932828419849
15163728 17 10518547892867255290
15342168 16 10592043561908688011
15775835 57 8358264739328216931
15848700 24 18408881836814410659
17834072 14 18341036467912744717
17834072 32 9294985982420657822
1798214 55 9799691502199152699
20281475 54 18340493270213276232
20291156 8 18409729547500227067
20361792 2 18187370921569091921
20621476 91 18265874927122985706
20645477 70 18189051078937521947
20671657 53 18334296478777443045
20871998 22 18410008840507093656
20871999 31 18041000587794454525
21501925 9 18271804657328426225
21713013 43 15864938519791551859
21756936 100 15193287630318661720
2255824 54 18191312778118223989
22646028 28 18411139151719733283
23402539 116 17605001317032818498
23402655 69 12901547927146074219
23598291 2 18335717039332213233
251288 83 18130502011316705698
276578 36 11383835956734559940
3009799 131 11963664475326987184
31174 14 17988632013226733696
3286 77 17846776287011918418
5207 123 18411132520590655511
568465 68 17059486323461096258
6333272 397 10015579519554592895
7364860 26 18267870677427984024
76465 3 18336824178705784698
7808743 9 9871165255431194002
81539 233 17753618141414414156
8988823 20 17060047212289106137

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.09
2.6
1.15
6.6
1.09
-0.02
-7.15
-0.65
-0.77
0.79
-0.47
0.15
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.962

>  <PUBCHEM_SHAPE_VOLUME>
181.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 592-Arbutin (440936)
 OpenBabel04122607053D

 35 36  0  0  1  0  0  0  0  0999 V2000
    0.7023    0.5715   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -1.3783   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    1.3938    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -1.4451   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.8044    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    3.2697    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.7600    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.7823    0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1156    0.6856   -0.1577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9095   -1.5301   -0.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7750    1.3214    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6361   -0.7605    0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6637    2.7520   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.8981   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -0.7475    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.4959   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.1894    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    0.0622   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.2154    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.8738    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.7571   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -1.7196   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3440    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.7402    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    2.7893   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.3973    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.8732   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.3422    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -2.6576    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    2.6844   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.0733    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.6126   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -0.0761    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.3740   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.9819   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  6  0  0  0
  8 20  1  0  0  0  0
  9 11  1  1  0  0  0
  9 21  1  0  0  0  0
 10  8  1  1  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  1  0  0  0
 12 10  1  6  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440936

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
53
13
41
80
3
71
61
15
45
9
25
72
78
44
58
69
54
18
73
40
59
50
19
7
22
60
8
38
77
24
68
43
49
65
30
42
52
76
12
70
51
74
14
34
48
31
11
6
29
10
55
28
79
2
66
67
56
57
21
46
16
63
35
33
47
37
23
64
4
17
32
62
26
5
20
39
27
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.36
5 -0.68
6 -0.68
7 -0.53
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 11 12 rings
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0006BA6800000001

>  <PUBCHEM_MMFF94_ENERGY>
59.3366

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748826328259411147
104564 63 18196938768732838340
10688039 33 17968097473905614133
10980938 120 18409725175313157990
11471102 20 18410009944461076486
11640471 11 17846506971235302457
116883 192 18198064681782883604
12236239 1 17775283855199676063
12507557 5 18411419540053673131
12633257 1 17895182355112650089
13134695 92 18409726240470153412
13140716 1 18192990645789303664
14790565 3 18120099639561346868
14866123 147 16099929061047529939
15081414 286 18412267250766207300
15653759 3 17240199949968047271
1601671 61 18335140951226775460
1813 80 17770515139905162022
18186145 218 18341055202412468198
18219364 16 18189047749915874389
18785283 64 17970358215724995909
19049666 15 17678166110305048903
20645476 183 17917142901360869191
20645477 70 18341611495071875766
20671657 1 18268992149413058909
20681677 76 18261675999416390291
21041028 32 18192707843477599353
21639500 275 18339068410586205517
22289505 5 18263353712120409885
22854114 111 18410576210129250279
23175994 123 18334864865895645687
23184049 59 18413390938247408151
23598291 2 18059562620583374239
25 1 18334574680799118114
3472631 163 15769782338448949977
4409770 3 15248525522277054927
474 4 18339640156516604393
5104073 3 18410570725329757835
602551 16 16081662170026076035
74978 22 18341049739034687191
77492 1 17775564234669764295
7832392 63 18342172327722191734
8272917 22 18270403785036350431
84936 182 17771057486557404032
9971528 1 18273211993715457804
9981440 41 17264105750680535536

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.93
8.65
2.53
0.98
4.99
1.36
0.04
0.65
-0.59
-2.67
-0.06
0.93
-0.1
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
733.544

>  <PUBCHEM_SHAPE_VOLUME>
195.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 591-Arachidic acid (10467)
 OpenBabel04122607053D

 62 61  0  0  0  0  0  0  0  0999 V2000
    0.8954   -0.3169   -0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.3927   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    4.9634    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    4.4354    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    6.3922    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    4.3833    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206    7.3799    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    3.4554    1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4494    7.4552    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.0070    1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0658    7.9354    2.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    1.4174    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5942    9.3392    3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    1.4247    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9911   10.4035    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.5451    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5071   10.5577    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -0.9445    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2302   10.9337    3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -1.5207   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7414   12.2555    3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -1.4935   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000    4.9055    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    4.3138    3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    5.0501    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    3.4463    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    6.6918    3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431    6.4382    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    5.3835    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    4.0708   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885    8.3657    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    7.1088    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.7993    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    3.5207    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434    8.1082    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8741    6.4791    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    1.9374    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.4020    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1568    7.9023    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259    7.2402    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    1.9729   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    0.4014    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9917    9.5896    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062    9.3564    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    2.4446    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    1.1126   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417   11.3599    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   10.1714    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    0.8695    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.6980    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7034   11.3227    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9412    9.6303    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.1094    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -1.4954    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3036   11.0069    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1167   10.1442    3.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.0126   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -2.5652   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8565   13.0584    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198   12.5177    4.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6876   12.2068    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.4041   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 62  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
10467

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosanoic acid

>  <PUBCHEM_IUPAC_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

>  <PUBCHEM_IUPAC_INCHIKEY>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.5

>  <PUBCHEM_EXACT_MASS>
312.302830514

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302830514

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 590-Apigenin-6-C-glucopyranoside (isovitexin) (162350)
 OpenBabel04122607053D

 51 54  0  0  1  0  0  0  0  0999 V2000
    3.6759    0.8997    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -2.2214   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.2523   -2.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756    0.1286   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.0851    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -2.2993    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    2.1117   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    0.6368   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -3.0122    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7863    1.2364   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.9109   -0.9540 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1944   -0.9937   -0.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0637   -0.3466    0.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7906    0.3180   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0785    0.7793    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5722   -0.1064    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    2.1412    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.1105    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.1232   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -0.8756    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.3538   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.3515   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.9140    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.3430    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -1.5591    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.0706   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096   -0.8795   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    1.4149    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1371   -0.4879   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5172    1.8065   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909    0.8551   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.2968   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -1.8313   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.0375    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.0712   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.0654    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    2.1245    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    2.4757    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -2.5256   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -2.1286   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.5407    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    2.3122   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    3.1118    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.9132    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.7492   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -2.3137    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715   -1.9316   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    2.1769    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907   -1.2327   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    2.8556    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504    2.1988   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  1  0  0  0
 12 33  1  0  0  0  0
 13 11  1  6  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  1  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162350

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
6
1
7
5
4
9
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.42
14 0.28
15 0.28
16 -0.14
17 0.28
18 0.08
19 0.08
2 -0.68
20 0.09
21 -0.15
22 0.08
23 0.47
24 0.05
25 -0.14
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.15
43 0.4
44 0.45
45 0.45
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
6 -0.53
7 -0.53
8 -0.16
9 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 16 18 19 20 21 22 rings
6 26 27 28 29 30 31 rings
6 8 20 22 23 24 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
57

>  <PUBCHEM_CONFORMER_ID>
00027A2E00000003

>  <PUBCHEM_MMFF94_ENERGY>
100.3221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
91.399

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822289110826501401
10050765 1 17972323081478760337
10816530 90 17967823781768359916
10835480 77 18271242823892792592
10906281 52 18187938303786078088
11007060 377 18410016538016461787
12236239 1 18202561766350898225
12741549 16 17917703571188031120
12838862 33 18188191161992028365
13533116 47 17632579344641882946
13617811 41 17967257472427573165
13782708 43 14405178461553366469
14170010 4 18411138043317620477
14294032 229 17386566851863772221
14394314 77 18340209571462586281
14556957 393 16200164217669371233
14933364 13 18273214188565260229
15131766 46 16484697026759910112
15183329 4 18059577945416984963
15849732 13 18059855069375534469
18608769 82 18335142055497633507
18681886 176 18272362097276526891
20157964 124 18060138743370030380
21150785 3 17346595275320259749
21267235 1 18409174325137034827
21792934 111 18261659386171614288
21859007 373 17749653135239366653
23516275 100 18339352084630039304
23559900 14 18342737450659955176
23569943 247 18053391997877853939
23576562 1 17677912299370896223
24771293 8 18335695100117253429
255183 451 17487069856244113926
3004659 81 18187087264685763196
335352 9 18333169478963126222
3383291 50 18115311197881955603
34797466 226 17775570840054827789
350125 39 18187643583790012501
3633792 109 18201441350822056201
4073 2 18262519311390934011
4093350 32 17846779598389570302
5385378 56 17894907382753849155
57527293 21 17824244103505681912
5758199 1 18334012770923939625
59682541 52 17632580426905173926
59755656 215 18409168783526682950
6328613 192 18041287659055802573

>  <PUBCHEM_SHAPE_MULTIPOLES>
579.27
20.68
2.45
1.08
18.67
0
-0.14
-8.52
-3.86
-1.31
0.49
-1.43
0.34
2.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1280.449

>  <PUBCHEM_SHAPE_VOLUME>
307

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 589-Apigenin-4,7-dimethyl ether (5281601)
 OpenBabel04122607053D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.2161    0.5051   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    2.5281   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298   -2.2039    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -3.2334    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    0.4657   -0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.9041    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    0.3448   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -0.6257    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.3399   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.1065    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -1.0075    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -1.8807    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.5007   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.4018   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    0.1504    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.2619   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.8540    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.9916   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.1245    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    0.2015   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    3.7743   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    1.7043    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -2.7621    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.4442   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    0.0795    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -2.1922   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    1.5867    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -1.7118   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    2.0690    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -2.9328    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    4.5615   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    3.9619    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    3.8479   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    1.7487    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    2.5594   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326    1.7550    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281601

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
6
5
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 0.08
12 -0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.57
5 -0.36
6 0.09
7 0.08
8 0.05
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 1 6 7 8 10 12 rings
6 6 7 11 13 14 15 rings
6 9 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0050974100000004

>  <PUBCHEM_MMFF94_ENERGY>
85.485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339345428088684874
10411042 1 17833551571981953035
10493431 412 18337678495299007457
11315181 36 17895192259639452508
12107183 9 18046052762710596258
12173636 292 18409727335950642639
12236239 1 17530960319913960394
12390115 104 18270132218601763745
12403259 415 18340778047950999422
13073987 5 18334292067972799890
13140716 1 17974016342750836291
14251764 75 17693945094629173729
14508225 48 17982156019036752751
14790565 3 17907866102360952441
15042514 8 18192156112718052203
15196674 1 18411419488545889190
17844677 252 18337679706221270080
200 152 17060342946045796210
20510252 161 18342460348455746107
20645477 56 18411419522493956648
20645477 70 17203340974942794918
21033648 29 18271796926181909912
21065198 57 18411418436410711970
21236236 1 18412825802609326663
21267235 1 18337398265129706571
21279426 13 18270123383938230710
21315763 129 18339078293791587832
21421861 104 17678445386886297666
23402539 116 18411975888347019870
23402655 69 18131349679142402788
23557571 272 18342746247143152932
23559900 14 18271237343625117296
245318 6 16593666424459318100
283562 15 18409728474502468043
2916195 48 18413385454170497544
3004659 81 18336268956179224446
335352 9 18194402187081518454
34797466 226 17844824753337651108
350125 39 18411141346717144377
3545911 37 18343023319952471370
4073 2 18114748239665309074
4214541 1 18411419518494388336
441001 317 18409728465031077944
495365 180 17417795233071853586
5104073 3 18261112924544953602
5283173 99 18412544301878825152
6327066 14 18189609441898332141
633830 44 18198616627792573061
7808743 9 18336824204201405209
9709674 26 18342464754792096006
9981440 41 18333735701909097995

>  <PUBCHEM_SHAPE_MULTIPOLES>
423.4
12.74
3.13
0.67
14.35
0.95
-0.01
7.15
0.01
-4.43
-0.01
0.25
0
0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
934.317

>  <PUBCHEM_SHAPE_VOLUME>
227.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_588-Apigenin-7-O-beta-D-glucuronide(5319484)
 OpenBabel04122607053D

 50 53  0  0  1  0  0  0  0  0999 V2000
   -3.2255    0.0993   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    0.8541    1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -1.7244    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.0241    3.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -2.4895   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -1.3145   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.7376   -2.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.0137    0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    4.3575   -0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    3.7875   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890   -3.5599   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -1.6485    1.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2579   -0.5665    1.7380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1820   -1.3366   -0.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8274   -0.9689   -1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9563   -0.2461    1.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9799   -0.4099   -2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.2942    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    0.4292    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    2.6094    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.8823    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    2.1962    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    3.0655    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    2.6482   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.4066   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    1.6459   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.6337   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -0.2752    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -1.9804   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -1.2576    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.9628   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   -2.6014   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -2.6347    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    0.3419    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -0.5314   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -1.8176   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.1188    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -2.0078    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.1370    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -3.2111   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -0.5916    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    3.2787    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.9413   -4.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.9684   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    4.5594   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    0.7580    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -2.2899   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -0.9638    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -4.0079   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570   -3.1320    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  2  0  0  0  0
 11 32  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  1  0  0  0
 12 33  1  0  0  0  0
 13 16  1  6  0  0  0
 13 34  1  0  0  0  0
 14 12  1  1  0  0  0
 14 35  1  0  0  0  0
 15 14  1  1  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5319484

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
119
103
37
92
55
90
81
101
47
60
27
63
9
40
111
11
29
64
24
68
8
49
53
65
89
113
97
72
10
110
118
94
56
114
21
14
78
75
77
7
3
41
12
102
85
100
43
99
84
1
19
80
120
87
106
98
83
105
5
116
117
6
62
35
46
109
93
86
67
50
15
95
4
69
73
88
25
26
91
71
112
32
52
30
48
51
76
58
23
107
54
39
20
13
17
79
59
82
104
22
57
36
18
96
70
38
108
33
61
42
115
45
31
28
44
66
16
74
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.57
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.34
16 0.56
17 0.66
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.09
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.15
42 0.15
43 0.5
44 0.15
45 0.45
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
6 -0.65
7 -0.57
8 -0.16
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 6 7 17 anion
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 8 21 22 24 25 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
21

>  <PUBCHEM_CONFORMER_ID>
00512B3C00000002

>  <PUBCHEM_MMFF94_ENERGY>
101.3297

>  <PUBCHEM_FEATURE_SELFOVERLAP>
96.593

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14907911486824674137
10622 236 17844514720696537591
10670039 82 14851596683135734471
11135609 149 18337942480704957652
11135926 11 18119822545466764468
11227688 84 18118689816588223634
11410812 94 16009305406622163582
11828042 74 17899705561640254166
12107183 9 18269011812322304761
12166972 35 17967542276446828638
12342043 65 17678193787343122675
12422481 6 17131561530943582462
12633257 1 15697998560975668689
13540713 5 18193865724255351600
13673619 4 17386584551950967291
13782708 43 17749954483029580371
14429380 30 18336553724936934842
14950920 106 16271913914017851922
15163728 17 13623531199612026928
15183329 4 15647052651480731978
15320294 125 17417816166874421039
1813 80 18201170913415716453
19315092 285 17632292419515412656
20028762 73 18272654520078363662
21033650 10 15936407823368980045
22393880 68 17458619034084170267
23536364 44 18040992899855703017
23559900 14 18260554467327816328
23569914 152 18048847768702616183
25025965 108 18053363432778556706
2838139 119 13623532338174038078
314194 84 18340779237815404256
34797466 226 16444196494148038525
4015057 19 18263087758939067041
44880568 143 17022619763222425436
46194498 28 17314234547258964044
5364581 5 13901608779713993331
5937810 71 9077671951284668594
613672 6 18334001796992549624
6431902 208 18339360769311218046
6691757 9 17202489892792313777
6712543 237 15913330148165190414
7970288 3 18411704308938659538

>  <PUBCHEM_SHAPE_MULTIPOLES>
593.98
17.02
4.16
2.03
9.41
2.57
-0.86
-20.82
-1.2
4.6
-0.62
-5.4
-0.67
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1311.12

>  <PUBCHEM_SHAPE_VOLUME>
314.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 587-anticopalic acid (5367608)
 OpenBabel04122607053D

 54 55  0  0  1  0  0  0  0  0999 V2000
   -6.3443   -1.0567   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -1.4823    1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.0875   -0.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2817   -0.0907    0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4884   -1.0838    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    0.9142   -0.8742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5125   -1.3108   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.2773    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -2.4054   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.2174   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.8792   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.1117    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    2.2233   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    0.1835   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -1.4538    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.5185    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.0515   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    3.4115   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.3502    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.5499    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.3829   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -1.0376    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.5775    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    1.1401   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -1.2113   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.8395   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    1.8469    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    1.1396    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -2.9582    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -3.0545   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -3.1973   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.8320   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    1.1046   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.8345   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.3275   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    3.1014    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    1.6526    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.7358   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -0.1131    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -2.2571    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.6042    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.8043    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -0.3720   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    0.4334    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.2103    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.2873   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.0153    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    3.4836   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    4.3384   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.4717    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -0.2810    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367    0.6566    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.4857   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690   -1.4771   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  1  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  1  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  3  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367608

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
68
4
74
105
24
127
108
28
98
85
17
42
112
101
32
99
135
123
25
109
104
120
125
78
16
133
47
124
50
117
93
116
111
132
83
57
56
90
126
58
13
96
67
61
103
118
69
22
72
136
89
121
53
31
40
80
52
114
63
18
79
87
119
46
134
41
3
75
107
110
29
6
65
82
45
27
15
113
26
128
62
130
43
59
122
84
92
106
60
20
51
86
34
48
94
44
88
19
10
36
30
137
38
129
131
7
55
73
97
115
64
2
14
76
9
100
35
21
49
5
33
81
95
39
71
70
8
66
54
12
37
23
91
77
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
12 0.14
13 -0.28
17 0.14
18 -0.3
19 -0.28
2 -0.57
20 0.14
21 -0.14
22 0.71
48 0.15
49 0.15
53 0.15
54 0.5
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
3 5 15 16 hydrophobe
6 3 4 5 7 9 10 rings
6 3 4 6 8 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E73800000001

>  <PUBCHEM_MMFF94_ENERGY>
71.3672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.591

>  <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18342464734108205985
11595378 159 15482399677140936419
11796584 16 17895192186715036675
12293681 25 17839165329906216693
12363563 72 18260834765388288361
12553582 1 18343867718764621135
12596602 18 17203610388949731283
12633257 1 17417518207259248603
12769317 202 8646775473643927015
12824470 246 17533487942332040842
12892183 10 17203041885518829681
13083527 12 18260263028280309556
13464513 79 18342457045525707254
13533116 47 18201721790954274003
13544653 18 18188491268198992600
13583140 156 16343128122512884673
14178342 30 17916595211193972609
14251740 57 17918001546400470487
14251764 30 17130167320377833166
14252887 29 18272652316263514882
14341114 328 15625931058575126923
14787075 74 18333732416696251250
14863182 85 18201445761680025902
15183329 4 17603574211475663775
15210252 30 9079108990283332766
15342816 4 18113899304227984778
16752209 62 16733256859987361485
16945 1 17199915931903069068
17349148 13 18201435913446174279
17857418 61 18343017809694319895
1813 80 18336552633303020221
18186145 218 11963690875510026740
18222031 100 18272091595513957357
19438510 23 13756068698279160642
19862831 5 13695593234783236493
20028762 73 17916859231514082503
20369508 70 18260829332254567925
20388580 30 17676488332743834644
20626108 58 17895189948709657518
20645477 70 17968099745853038583
20739085 24 18342449391883761252
20775530 9 16955063388957666786
21033648 29 14979676516554627139
21452121 199 18260832562059931980
21637258 2 17313370185633807106
21756936 100 14475237216624840506
22393880 68 12324254874816029985
2255824 54 18268719491967569661
23558518 356 16904947009256140668
23559900 14 17168423865651735941
2748010 2 17340952401416292076
2838139 119 10735573818420540146
3009799 131 11386370306068483962
3737641 26 17700708259149048086
465052 167 18411976958221332650
54040823 5 18261398892131327572
633830 44 11097866215228508067
7808743 9 11311470542153053706
8988823 20 17845926433860386757
960060 61 15864072070290549007
9841814 1 18410017662564968557

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.74
2.72
1.73
18.16
1.28
-0.31
-8.01
-2.09
-1.26
0.3
-1.14
-0.25
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
896.263

>  <PUBCHEM_SHAPE_VOLUME>
255.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 586-Androstan-3-one (439594)
 OpenBabel04122607053D

 50 53  0  0  1  0  0  0  0  0999 V2000
    0.6297   -0.1079    1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    0.3908   -1.9843 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8365    1.3864   -1.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6724    0.9456   -3.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2607    1.2088   -1.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2230    2.3797   -2.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8138   -0.3164   -1.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3234    2.8512   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    2.9664   -1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -0.7456   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.0525   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    2.2552   -2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -1.3125   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.0155   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    0.9632   -3.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    1.8603   -2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    3.2750   -4.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.9089    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.3031    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.0955    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0927   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    1.1124   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    0.9012   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.4063   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    3.3904   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    3.3858   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    2.4509   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245    4.0200   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.4142   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.5462   -2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609   -0.2868   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -0.8344   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    2.1701   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    3.1087   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -1.6467   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -2.2117   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    2.9987    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    2.2210   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007    0.5697   -3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220    1.1076   -4.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    1.5297   -3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.6292   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.9543   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    3.2804   -4.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.3092   -3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    2.9222   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -1.5191    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.5744   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    0.9955    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.9396    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  1  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  6  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  2  1  1  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  1  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  4  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  6  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
439594

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
428

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VMNRNUNYBVFVQI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
274.229665576

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
274.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.229665576

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  21  3
3  22  3
4  23  3
5  16  3
6  17  3
7  24  3

$$$$
NMPC 584-Amygdalin (656516)
 OpenBabel04122607053D

 59 61  0  0  1  0  0  0  0  0999 V2000
    0.8876   -1.1315    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.2861   -0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -0.0760   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -4.2402   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.5876    0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -5.1531    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    2.6664    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -3.2253   -0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    3.7776   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    2.1220    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0054   -2.0570    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.8149    1.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -1.9598   -0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0838   -3.4149    0.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4743   -3.8894   -0.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9367    1.9220   -0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5528   -2.8953    0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2983    2.5413    0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8600    0.4728    0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4391    1.6221   -0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2165    0.1980    0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1784   -1.4653   -0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4776   -1.4272    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805   -0.7633   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    0.7669   -0.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1722    1.5263   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    1.3513    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    2.5813   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    1.1530    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    3.2825   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    1.8543    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    2.9191   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -1.8565   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -3.5268    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -4.0605   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.9785   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -2.9724    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    2.7817    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.4326    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    1.6294   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    0.1671    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.3562   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.4672    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -2.0380   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833   -0.4722   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671   -0.8222   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -4.1424   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -5.7571    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    3.5894    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.5674   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    4.1387   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154    2.1133    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8183   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -2.3027   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    2.8744   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.3359    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    4.1120   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    1.5734    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    3.4657   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 48  1  0  0  0  0
  7 16  1  0  0  0  0
  7 49  1  0  0  0  0
  8 17  1  0  0  0  0
  8 50  1  0  0  0  0
  9 18  1  0  0  0  0
  9 51  1  0  0  0  0
 10 20  1  0  0  0  0
 10 52  1  0  0  0  0
 11 24  1  0  0  0  0
 11 54  1  0  0  0  0
 12 27  3  0  0  0  0
 13 14  1  1  0  0  0
 13 23  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  6  0  0  0
 14 34  1  0  0  0  0
 15 17  1  1  0  0  0
 15 35  1  0  0  0  0
 16 18  1  1  0  0  0
 16 36  1  0  0  0  0
 17 22  1  6  0  0  0
 17 37  1  0  0  0  0
 18 20  1  6  0  0  0
 18 38  1  0  0  0  0
 19 16  1  6  0  0  0
 19 39  1  0  0  0  0
 20 21  1  1  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  1  0  0  0
 22 42  1  6  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  6  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
656516

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
306
73
25
188
320
243
120
106
102
269
148
52
256
299
321
86
56
51
284
161
91
153
41
29
47
131
226
257
195
109
193
330
248
166
221
75
263
182
42
93
235
322
80
156
217
258
331
96
218
329
61
55
334
44
313
301
268
67
212
197
53
72
146
162
141
339
318
27
297
144
323
21
214
280
273
327
8
149
143
300
3
251
319
290
260
154
38
132
65
78
31
328
39
233
309
82
178
241
43
69
121
292
126
305
171
71
16
142
123
224
6
298
229
45
254
314
157
101
236
213
190
48
35
117
255
140
26
20
184
317
264
285
252
207
127
295
103
202
308
99
105
111
220
33
168
203
333
169
155
104
271
9
286
133
116
274
22
10
68
186
196
108
242
232
259
234
222
277
54
18
302
88
118
134
177
245
179
225
46
40
164
173
174
49
167
238
228
325
201
278
336
11
83
209
165
163
244
230
287
95
326
332
270
13
119
324
150
145
159
62
281
215
23
189
12
199
81
282
19
58
231
138
187
294
139
288
311
136
113
66
14
175
293
338
37
5
211
34
181
170
296
107
307
63
85
4
32
210
158
172
92
28
249
262
94
89
206
2
337
237
304
267
261
57
198
24
239
115
315
310
291
59
341
76
176
151
130
246
183
30
194
276
137
316
97
247
114
50
192
74
160
180
223
303
147
15
191
216
125
340
152
289
98
204
200
335
64
100
90
77
265
272
112
205
135
266
36
122
84
283
7
17
185
124
70
275
128
208
219
60
79
312
129
110
87
240
227
253
250
279

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.68
11 -0.68
12 -0.56
13 0.28
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.62
26 -0.14
27 0.36
28 -0.15
29 -0.15
3 -0.56
30 -0.15
31 -0.15
32 -0.15
4 -0.68
47 0.4
48 0.4
49 0.4
5 -0.56
50 0.4
51 0.4
52 0.4
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.68
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 13 14 15 17 22 rings
6 2 16 18 19 20 21 rings
6 26 28 29 30 31 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000A048400000001

>  <PUBCHEM_MMFF94_ENERGY>
87.8119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
111.79

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339363075449972284
10411042 1 17546164100262939530
10937287 8 18410576206135145310
11136131 41 18334286536039397514
11719270 70 18410849950376653048
12293681 160 17989212568541291016
12788726 201 17396722233653102326
138480 1 17834395623096130854
14257110 125 18336547213402315804
14294032 229 18197786698245689579
14790565 3 18410294756854645164
14849402 71 18264492776334519154
15320467 1 18338236071610564292
15439362 3 18411421696760336318
15538507 32 18051415363865653673
15890870 6 18409730703041894420
15927050 60 18341610447332340934
15961568 22 18114179748444804053
16993438 75 18117566347042027434
18608769 82 18268431415963423195
19053607 189 18337942433186245040
19315958 150 18336550405370690245
19319366 153 18343013363949390540
19611394 137 17751935854580001587
20715895 44 18410856582064458208
21133410 127 18041561325962065068
21133410 221 17126743703542395368
23559900 14 18053371107867965427
245318 6 17750815408976338932
3411729 13 18335700525066603890
4058900 60 18410300193992591794
4073 2 18335424565381867435
5219985 13 18412262878515256796
5265222 85 18196092363812740240
550186 72 18408321112425137285
6058803 2 17984978203444657859
6700243 42 17116678812676674990
67856867 119 18265331707779719015
7288768 16 18041277759277504458
7808743 9 18337670944366400648
99344 41 18409728448199959725
9981440 41 18335425698372246234

>  <PUBCHEM_SHAPE_MULTIPOLES>
589
16.16
6.04
0.88
5.78
6.18
0.11
-16.61
-1.45
-2.4
-0.83
-0.69
-0.43
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1232.232

>  <PUBCHEM_SHAPE_VOLUME>
325.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 583-Amonafide (50515)
 OpenBabel04122607053D

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.5166   -2.5743    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.9371    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.3377    0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -0.5874   -0.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -2.6042   -0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.3778    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -0.9805    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.7119    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    1.3894    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -1.3813    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    0.7393   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    1.0359    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.2287   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.9695    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.7386    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -0.2631   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -1.6081   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    2.0951   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    3.0871   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -0.0094    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157   -0.1442   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.2358    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.7939    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.7108   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    0.8494   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -3.0231    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.5318    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    0.0089   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    2.3918   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    4.1334   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.5273    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.0630    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -0.1372    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    0.9459   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -0.5923   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -0.4713   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -3.5810   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -2.3426   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
50515

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
3
1
9
6
7
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.54
12 0.54
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.57
20 0.27
21 0.27
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.42
30 0.15
37 0.4
38 0.4
4 -0.81
5 -0.9
7 0.09
8 0.3
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 cation
1 5 cation
1 5 donor
6 3 6 7 9 10 12 rings
6 6 7 11 14 16 17 rings
6 6 9 11 15 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000C55300000004

>  <PUBCHEM_MMFF94_ENERGY>
70.5029

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.67

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197189526947312074
10411042 1 18266456705959980195
10493431 412 18125728885676347121
10498660 4 18337388236707799756
10616163 171 18411136900771858702
10693767 8 17913473904010699679
10967382 1 17978502045307188073
11458722 379 18409449180508878206
12011746 2 18411974742234317101
12173636 292 18121775024181718564
12236239 1 17822006481215257402
12390115 104 17984995790798327801
12403259 226 18341886450140382081
12403814 3 17386287580247306341
12553582 1 18337380630610998939
12788726 201 18334290972281509458
12954195 1 18271253707471444948
13140716 1 18411135883307624209
14790565 3 17693383235159348673
15196674 1 18339077197915408033
15415430 112 18410293566763322428
15536298 74 18270958076240387224
16087824 20 18337951187816898677
16752209 62 18408322185897156210
16945 1 18338504236867934537
17804303 29 18341611542258123257
17870717 6 18200609003229035212
19591789 44 18339077197946920195
20871999 31 18410862044861704908
21033650 10 18119557391507456692
21267235 1 18338803415979725811
22182313 1 18195505181632294113
2297311 6 18341341053786741350
2334 1 18193830668636361529
23366157 5 17681274356747315066
23402539 116 18410006633331474310
23419403 2 17417513826223938920
23557571 272 18271818903819349886
23559900 14 18199467672053434118
238 59 16093997260545708061
2748010 2 18266726064749078673
335352 9 18411134758521772421
350125 39 18409451379980819065
394222 165 17321550379771158921
5104073 3 18343295960186859784
59554788 170 18269273632863497021
59755656 215 18411132511805704495
7237137 82 18333732420347946100
9709674 26 18199753553102244302
9981440 41 18260547775510611786

>  <PUBCHEM_SHAPE_MULTIPOLES>
405.49
9.46
3.03
0.85
13.04
0.82
-0.15
-2.35
-2.42
-3.81
0.06
0.97
-0.02
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
890.343

>  <PUBCHEM_SHAPE_VOLUME>
220.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 582-amentoflavone (5281600)
 OpenBabel04122607053D

 58 63  0  0  0  0  0  0  0  0999 V2000
   -2.5350   -0.2138   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    0.1857    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    4.3994   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    2.0119   -3.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    3.1144    2.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    0.5589    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -0.1226    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119    0.9017   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.7050    3.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -6.3533   -1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.0711   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.0743    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.7369   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.4082    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.1072   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    1.4322   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    3.4005    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    1.7186   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    2.7380    1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    0.7834   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    3.7329    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -1.2267    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    0.3376    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.0877   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.3936   -3.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.0313    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0586    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.1591    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -2.5712   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    1.0385   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    0.6841   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -0.3137    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.7524    2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -3.5421   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -2.8779   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.1255    2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   -0.9065    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -4.8120   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -4.1476   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -5.1147   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.4579    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    4.7682    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.8176   -3.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.3694   -4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -1.8260    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.5174   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -0.9242    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -3.3391    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.1459   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    5.2490    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476   -1.1972    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    1.9452   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    2.3428    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -5.5552   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -4.3781   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    0.2963   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.8979    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -6.8935   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 50  1  0  0  0  0
  4 18  1  0  0  0  0
  4 52  1  0  0  0  0
  5 19  1  0  0  0  0
  5 53  1  0  0  0  0
  6 23  2  0  0  0  0
  7 32  1  0  0  0  0
  7 56  1  0  0  0  0
  8 31  2  0  0  0  0
  9 36  1  0  0  0  0
  9 57  1  0  0  0  0
 10 40  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 20 30  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 32 37  1  0  0  0  0
 33 36  1  0  0  0  0
 33 47  1  0  0  0  0
 34 38  1  0  0  0  0
 34 48  1  0  0  0  0
 35 39  2  0  0  0  0
 35 49  1  0  0  0  0
 36 37  2  0  0  0  0
 37 51  1  0  0  0  0
 38 40  2  0  0  0  0
 38 54  1  0  0  0  0
 39 40  1  0  0  0  0
 39 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281600

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
6
5
11
9
4
8
3
2
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.16
10 -0.53
12 0.08
14 0.09
15 0.03
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.16
20 0.05
21 -0.15
22 0.05
23 0.47
24 -0.15
25 -0.15
26 -0.14
27 0.09
28 0.08
29 0.03
3 -0.53
30 -0.14
31 0.47
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 -0.15
4 -0.53
40 0.08
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.45
51 0.15
52 0.45
53 0.45
54 0.15
55 0.15
56 0.45
57 0.45
58 0.45
6 -0.57
7 -0.53
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 1 12 14 22 23 26 rings
6 11 12 14 17 19 21 rings
6 13 15 16 18 24 25 rings
6 2 20 27 28 30 31 rings
6 27 28 32 33 36 37 rings
6 29 34 35 38 39 40 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
994

>  <PUBCHEM_CONFORMER_ID>
0050974000000001

>  <PUBCHEM_MMFF94_ENERGY>
134.7783

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.26

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18272931639651384535
10462674 125 17618475011381580750
10622 236 18044087084485364727
10928967 22 18186794777961395306
11135926 11 16589159410442702964
11434127 23 16988854868850209122
11552529 35 18337099142617264300
12128747 34 17416426289408154158
12422481 6 17970917660810484883
12559416 138 17458053868550942330
131258 38 17040625661602271054
14040221 299 18130520668696863620
14068700 675 18126558149519363943
14395042 24 18339370777318689755
14674994 50 18189596350705326935
14705955 166 17345771702192931481
14856354 85 18343864420652166036
14950920 106 18341324578619618192
15320294 125 18260278451476051767
15361156 5 15359116841693389420
15484559 13 15440400299685403118
16728300 4 17967823739013222547
19319366 153 16671943977149260761
20554085 129 18057606456813237473
20775530 9 17974003148226375983
21033648 29 17986692393200921257
21133410 221 17108453988390366882
23516275 137 17830492447455348050
3882209 13 17628068207685272503
4394409 98 18410292537089562351
44880168 125 18338798914801616118
484985 159 18337095835418697607
50080093 196 18113889468875184482
5085150 59 18337387146281907241
5171179 24 16967460284478114997
581034 39 18412830166090923426

>  <PUBCHEM_SHAPE_MULTIPOLES>
764.49
14.59
6.24
3.18
25.21
8.64
-0.18
2.69
-10.24
-12.46
1.99
1.74
-0.93
-5.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1749.357

>  <PUBCHEM_SHAPE_VOLUME>
392.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 581-alpha-Pinene (6654)
 OpenBabel04122607053D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -1.1133   -0.3452    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.1256   -0.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976   -0.6847   -0.7010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4540    0.4778   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.8049    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.3422   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.9385   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -0.6351    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    0.8735    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.3362   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.7643   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.6753   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.0340   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2236   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    2.0669    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    2.7321   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.4986    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.0202   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.7968   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.7161    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.1966    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.2617    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    1.2106    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.5706   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -2.2624    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -0.9624    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6654

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
23 0.15
3 0.12
5 0.14
6 -0.25
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 7 8 hydrophobe
7 1 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000019FE00000001

>  <PUBCHEM_MMFF94_ENERGY>
33.1255

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15401686739989697053
13024252 1 17752218192591969182
137420 1 11046687646779861365
16945 1 18125995211859591141
21040471 1 17116064245072923020
21922407 69 17416427534526559507
29004967 10 18339916138150996161
369184 2 18128526060188818994
5084963 1 17822566093150895070
68250623 7 18413390921220721021

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.6
1.55
1.28
0.48
0.42
0.09
-1.28
0.03
0.3
0.13
-0.37
-0.03
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.097

>  <PUBCHEM_SHAPE_VOLUME>
119.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 580-Alphamuurolene (12306047)
 OpenBabel04122607053D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.0789   -0.7657    0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3425   -0.7740   -0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2974    0.6798    0.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7204    0.6619    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.1315   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -0.3728    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.7318   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.4880   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.1807    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.4577   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.0596   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -1.2581    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.4564   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    3.1272    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -1.7960   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -1.3682    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.7971   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    0.9615    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.6464    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -0.0109    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.3678   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.2876   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.6639    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -2.4148   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.9701   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.0147    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    2.2348   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -2.3201    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.1232    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.0044    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -1.4056   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.3799    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    0.3647   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    3.4693    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    3.1653    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    3.8444   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.1329   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -2.6778   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -1.1416   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12306047

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.29
11 -0.28
14 0.14
15 0.14
24 0.15
27 0.15
3 0.14
5 0.14
7 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 7 10 rings
6 1 3 4 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBC67F00000002

>  <PUBCHEM_MMFF94_ENERGY>
23.1894

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.337

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18202281377447012842
11578080 2 18117249588998806404
12423570 1 12562703083845576651
13024252 1 17240772726558676624
13132413 78 18411418448842180141
13172582 1 18338253599460841107
13839132 238 16771846358940720929
14128692 85 18341332305075392227
14181834 199 17978773924772902879
14617773 55 17823691967535769224
14761567 1 17759260860841516199
14817 1 11884549360072391965
14993402 34 18334858346146080262
16945 1 18269832021492967800
17834072 14 18130207350980293765
18175812 5 16773795896199428994
18186145 218 13912595009888682678
18410436 195 18264472031151355997
19010151 120 18410288146656883354
200 152 17749100068089725002
20525323 117 18115596920010952888
20871998 184 18048049479493940968
21296965 67 18409158939546023559
21452121 199 17841135964429443067
21524375 3 17322948941555938728
22112679 90 18269860711969658425
232386 152 18059299871753672935
23388829 49 18260276226334657580
23402539 116 18201997737564555711
23419403 2 17556255701354797377
23526113 38 16081353168324643242
23557571 272 16845302674062574815
23559900 14 17703233910535510238
53812654 25 18339941345567478297
7364860 26 17981322614311823481
77492 1 18261401035193349346
81228 2 18337956666707071121

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.73
2.32
1.44
1.23
1.74
0.05
-2.9
-0.04
-1.03
-0.17
0.3
-0.03
-1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.88

>  <PUBCHEM_SHAPE_VOLUME>
177.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 579_CID_91691155
 OpenBabel04122607053D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -1.4874    0.3654    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.4489    1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -1.8926   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    1.6556    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.0903    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    0.1600   -0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3312   -1.3527   -0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4349   -1.7217    0.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9511    0.6443    0.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5449   -0.7625    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.5442    0.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6789    0.6885    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.7065   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.6671   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -2.7672    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.1183   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.3960    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.2104    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.1245    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.8590   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    1.2353    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.2714    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.7197    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6980    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  6  0  0  0
  6 13  1  0  0  0  0
  7  8  1  1  0  0  0
  7 14  1  0  0  0  0
  7  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  1  0  0  0
  9  6  1  6  0  0  0
  9 16  1  0  0  0  0
  9  4  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11  9  1  6  0  0  0
 11 19  1  0  0  0  0
 11  5  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
91691155

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAkAAAABIAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,8<I>S</I>)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6-,7-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LYLSUYCOHWVOFS-ZYNSJIGGSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
176.06847348

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(C2C(C(O1)CO2)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)CO2)O)O

>  <PUBCHEM_CACTVS_TPSA>
68.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.06847348

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  3  5
9  4  5
11  5  5
6  13  5
8  15  5

$$$$
NMPC 578-Alpha-Cyperone (6452086)
 OpenBabel04122607053D

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.8384    1.4533   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -1.2617    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4458   -1.8443   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    0.2535    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    0.1006   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0149   -1.5816   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.4236   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.6625    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -1.9534    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -0.8230   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.1476    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.6582   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5005   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    2.6446    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    1.3295   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.1374    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -2.9405   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.5216   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.5100   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.3145   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -2.6589   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.8113   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -1.9021    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.3037    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.7476    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -1.8487    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -3.0274    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -1.5372    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -1.0259   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.1196    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.9947    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    3.0010   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.1367   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    2.2671   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.7859   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    1.5834   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    0.4353    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.4613    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  6  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6452086

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 -0.12
12 0.49
13 -0.28
14 0.14
15 0.14
16 -0.3
2 0.14
37 0.15
38 0.15
4 -0.28
5 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 7 8 rings
6 2 4 6 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0062737600000001

>  <PUBCHEM_MMFF94_ENERGY>
33.4452

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18269825553689354110
10608611 8 18407758136294969901
10967382 1 18413390916946644892
10980938 120 18411135814134310414
11132069 177 18341322358105117192
11471102 20 18412259510844327589
11543360 7 14836115606576918377
12491281 212 18202010957473665314
12654215 9 18263918852206452020
13140716 1 18197213861277429792
13221675 6 18413388717960345039
13380535 21 18341057401319698655
13897977 150 18341612663207618709
14289901 80 16950860140951236499
14993402 34 18272651203618935662
15219456 202 18260552199627015009
15536298 74 18202284693256827606
15775835 57 18409731789356909708
16945 1 18343868809586177782
17844478 74 18041005020564570733
18186145 218 18273221910309797093
18219364 16 18408606950760708665
19765921 60 18334009527522141114
20233049 118 18262516962027667492
20606313 2 18411980230627579668
20645477 70 18339919304022051911
21501502 16 18268427004652312430
21524375 3 18265895933206214207
22094290 62 18413387665577345448
22854114 111 18334859407018410725
231179 274 18261105245180136645
2334 1 17980757469524852777
23402539 116 18129932395711379454
23402655 69 18272926094938477765
23557571 272 16771809190383821050
23558518 356 17902504127469337600
23559900 14 17917434298129017904
238 59 17905564957741604005
25 1 18409168831019243036
2748010 2 17981889953838041272
298252 57 18201999953841611118
3060560 45 18200303325921824471
34934 24 18341884199830485900
350125 39 18052260884016740017
353137 74 18341896251361142665
528886 8 18273492377427778818
63268167 104 18412547612981858816
7364860 26 18270117907617765534
77492 1 17417812794966156473
7832392 63 18271803548989461134
81228 2 17400351746994639665
81539 233 18260266330445086486
8272917 22 18128539254755471093
9981440 41 17478311498234713240

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.34
2.31
1.02
3.53
0.33
-0.17
2.42
0.46
-1.19
0.04
0.52
-0.29
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.082

>  <PUBCHEM_SHAPE_VOLUME>
184.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 577-alpha-Cedrene (6431015)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.8227   -0.4957    0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4285    0.8219   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9237    1.3029    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.0593    0.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0308   -0.4280    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.3819    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6591    1.7219   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.7389   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.7241   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.0637    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    2.5332    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    1.6958   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.8811   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.6504    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -1.2195   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.5921   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.3252    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.3968    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.2849    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.0206    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    2.4479   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.2693    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.6949   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -2.6558   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    1.1749   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    0.3390   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    2.7914    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.4108    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    2.3701    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.9024   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    2.5793   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.9355   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.6894   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -2.0454   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -2.4267    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -1.4497    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -2.0456   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.4240    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.3085   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431015

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
13 -0.29
15 0.14
33 0.15
4 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 11 12 hydrophobe
5 1 2 6 7 9 rings
8 1 2 3 4 5 8 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062212700000001

>  <PUBCHEM_MMFF94_ENERGY>
59.7807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.275

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18408888442511100260
10967382 1 18050567636078296959
12138202 97 17971464105489612695
12423570 1 18268130136449288722
12524768 44 18263638648909202547
13024252 1 15793728516101045594
13140716 1 18411138008920660297
13380535 220 18260268520968214836
144361 1 18260835911886223432
14648413 74 18410568483631024729
14817 1 11042097413462323568
15219456 202 18408321111896680705
15490181 7 17910109445061667732
15775835 57 18124323962596094621
161256 15 18336826519209415297
16945 1 18042683901431148749
17990270 104 18408882940747619219
193761 8 18053092119218525894
20201158 50 18266737987277670495
20511035 2 18336528487123326597
20588541 1 18194960730113169935
21501502 16 18336274508716993037
22344851 341 18187075148720028368
22721475 48 18337957792231082655
2334 1 18336826515072658149
23402539 116 17977367348975085454
23419403 2 15321852360238019766
23559900 14 18050842218487747994
241688 4 17328869790132904768
2748010 2 18335972168799857469
353137 74 17687743835671919432
5084963 1 18334574663619073761
5255222 1 18124596637216470733
528886 8 18197489619541574434
5493415 88 18408882923420167490
68250623 7 18260838119441157395
7364860 26 18269834375198583448
81228 2 17764034566719782544

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.03
2.46
1.08
0.75
0.65
-0.14
-1.38
0.24
-0.44
0.17
-0.16
0.17
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.343

>  <PUBCHEM_SHAPE_VOLUME>
171.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 576-alpha-Cadinol (10398656)
 OpenBabel04122607053D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -0.5475   -3.2510    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.8880    0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0743    0.4126   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2944    0.5808    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1008   -2.1482    0.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1696   -0.6715    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9519    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.9875   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.8051   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    1.6045   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.1863    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -2.5288   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    1.5113    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    1.9500    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.6491   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    2.7272    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -0.8009    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.3033   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.6968    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -0.6102    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.8090   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -2.8183    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.9343    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.9251   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -0.9804   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.7205    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    2.5975   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.0015    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.2319   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.7327   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.4201   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -2.7997   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -3.0299    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.2157    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    2.9348    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.8843    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.8545   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    2.5726   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    1.5235   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    3.6545    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    2.6830    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    2.7849   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  6  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  1  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  2  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10398656

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
009EABC000000001

>  <PUBCHEM_MMFF94_ENERGY>
39.8682

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339075965323026148
10967382 1 18410007749680105673
12524768 44 17479164268143583439
12696612 119 18120935005956116499
13140716 1 18338232652837085337
13380535 76 18339635754333420434
13538477 17 17827071011554959724
14181834 199 18121488064599946429
14614273 12 17972577047211052492
14648413 74 18193840336475908617
15042514 8 18048877690933086842
15490181 7 18341050817092401976
15490181 8 18409731755092292087
15775835 57 18342739649730800249
16945 1 18192155021046609992
17990270 104 18124312697202890715
193761 8 18410290302640996523
19868273 325 17473825503334890126
20510252 161 18199189666593043729
20511035 2 18409728448115141378
20559304 39 17980764844099920073
20645476 183 17533504692498916284
20671657 1 18125445207043465253
20871998 184 17838343234563868454
21501502 16 18338795603122653209
21524375 3 18412260661774100592
21731228 192 18412543219156702568
22802520 49 17982754135854871582
2334 1 18410572902951873169
23402539 116 17840857796250334199
23419403 2 16738018720008364918
23552423 10 18265332807433407853
23557571 272 17548428458655489188
23558518 356 18408322206886825747
2748010 2 18408888425352355981
305870 269 18409442562106985824
3071541 158 17831303800287662365
350125 39 18409453561491629713
53812653 8 18263932205254610829
5939293 188 17979629044240283864
7364860 26 18126566721508948484
7832392 63 17765147277009035665
81228 2 17836088144731316545

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.52
3.61
1.02
1.12
1.38
-0.32
-3.98
0.41
-0.09
-0.01
-0.55
0.13
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.934

>  <PUBCHEM_SHAPE_VOLUME>
188

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 575-alpha-Bisabolol (1549992)
 OpenBabel04122607053D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -0.6897   -2.3127    1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.5810   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1730   -1.7468    0.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883    0.5583    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.0469   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -1.2379    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    1.7502    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.8310   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    1.3588   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.0883   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.6364   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    2.4695   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.2371   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.9722   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    1.3082    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    2.1242    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -0.1834   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.9442    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.2180    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.6809    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.6435   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -0.5638    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -2.1027    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    2.3162   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.4203    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -3.5988   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.3632   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.4342   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070   -0.1590   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.2021   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.3798   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -1.7338    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    3.2363   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.9338    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    2.1166   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -1.0395   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    1.6482    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.4404    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    2.1008   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    1.8932   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    2.9356   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.5079    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  1  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549992

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
18
31
22
29
28
12
3
13
23
35
30
37
17
11
32
24
19
4
34
36
33
2
20
9
21
16
10
26
5
25
15
14
27
8
1
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
29 0.15
3 0.28
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 14 15 16 hydrophobe
6 2 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A6A800000006

>  <PUBCHEM_MMFF94_ENERGY>
28.2786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340486677407081725
11370993 70 18412541015991655148
12077114 3 18339364179646593690
12173636 292 18340482352380030007
122479 349 18335423491022656702
12892183 10 12613044889274466175
13583140 156 16878218757583680705
14123255 52 18409729517366858197
14142880 1 18260541264344789877
14250199 8 17983018843152787943
14251764 38 18051964012137032008
14251764 75 18269285577210823857
15196674 1 18411699876827334716
15775835 57 18334577906256202036
16945 1 18199190577447551651
17134986 127 18268430144157192494
1741750 31 18410294722357444970
17834072 32 18411702049780261981
1798214 55 18410294679302445852
18186145 218 18201452336963179854
19765921 60 18335981969967955203
19784866 34 18337669703252876793
20281475 54 9511456740769864994
20388580 30 11023810795551252938
20449540 30 18272937102966005025
20645477 56 18200321047189060682
20671657 1 18050008792124523943
20871999 31 17632002139892583791
21524375 3 18335703801878815182
22182937 141 18339090366364246145
2306618 200 17915755373304912778
23227448 37 18341894151032412285
23402539 116 18271236231207313286
23419403 2 15839007766052924610
23557571 272 18057052525921495470
23559900 14 18130507445036085846
25 1 18338517434801177669
328317 168 18410853265489875812
351380 180 18341890814328145596
394222 165 18191299373773356587
4028521 119 18343023298171907204
474 4 18337954463467872073
5104073 3 18116440250104272185
526903 126 18413390921315686201
7364860 26 18051976913611588327
83771 10 9511458927081947702
84936 182 18267019457927609560
9709674 26 18270688678975359662
9981440 41 18410288146979124538

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.22
2.95
0.9
5.59
0.56
-0.12
-7.18
0.94
-1.03
0
-0.07
0.34
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.459

>  <PUBCHEM_SHAPE_VOLUME>
193.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 574-Alpha-amyrin (73170)
 OpenBabel04122607053D

 81 85  0  0  1  0  0  0  0  0999 V2000
   -6.7560   -1.4058    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.9760   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1493   -0.3866   -0.4704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7291   -0.3602   -0.6988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0636    0.6414    0.4458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3675    0.3657    0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2852    1.7343    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -0.2662   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.3186   -0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7901    1.7886    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.1106   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9331    0.2614    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.9627    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.1267   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -1.8311   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.8152    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.9039   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -1.0214   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.3469    0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3389   -1.2413    0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1303    0.2870   -2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -0.1412    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -1.9638   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    1.0576   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -1.3387    0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0331    0.0746    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.9378   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    1.1179   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    0.7755    2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -2.7645    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442   -2.2971    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -1.0145    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -0.1887    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    2.7583    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    1.2657    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -0.6907   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    2.3027    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    2.4147   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    2.4076    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    2.7205   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -0.7643   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -2.1916   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -2.3842    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -2.3413   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    2.8164    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    1.2800    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    2.9107   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    1.5168   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    2.0625   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -1.6356   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.0600    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -1.7560    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.3640   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.1182   -2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -0.1240   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -0.2443    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    0.3688    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -1.1542    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -1.6202   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -3.0298   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    2.0564   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    0.7755   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -1.6511   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    0.0774    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    0.4012    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    2.9582   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    1.4851   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    2.0124   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    2.1492   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662    0.7196   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    1.1669   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.2951    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377    1.8588    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    0.5606    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -2.7967    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -3.1347   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -3.4719    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -2.1705    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -2.1196    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -3.3421    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443   -2.3597    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 81  1  0  0  0  0
  2  3  1  6  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  6  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  1  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  2  1  6  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  1  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  1  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  6  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19  9  1  6  0  0  0
 19 30  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  1  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 19  1  1  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73170

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.14
18 -0.29
20 0.28
5 0.14
50 0.15
8 -0.28
81 0.4
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 12 28 29 hydrophobe
6 2 3 4 6 7 10 rings
6 2 3 5 8 14 18 rings
6 4 6 12 15 20 23 rings
6 5 8 9 11 13 16 rings
6 9 11 19 24 25 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00011DD200000001

>  <PUBCHEM_MMFF94_ENERGY>
139.0246

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17489583480893712210
10675989 125 16615336170576091529
11578080 2 15287355247525920957
11646440 116 15913334614714646787
12107183 9 17836370341251931882
12166972 35 18040156231916414244
12236239 1 18407761438723958808
12422481 6 18131074779301575966
12596602 18 18334575741455574162
12616971 3 18261112984531875508
12633257 1 18060422395800260217
12788726 201 17417823815763003176
13140716 1 17845362430949154550
13224815 77 18273496783932206565
13533116 47 18113901559544621266
13583140 156 18263351525749798253
13782708 43 17095239203117353498
14068700 675 16771517803350449767
14251764 18 18202566194203860523
14341114 176 18341615901681544654
14341114 328 18344150288784230086
14790565 3 17846225517449111417
14849402 71 18269832181335868128
14856354 85 18271252724135113031
15131766 46 17898865800913659317
15142383 8 18337668620541427020
15183329 4 18273497879133127068
15238133 3 17203334372876213465
15250474 111 18272362118150834415
15685185 35 17758123971037595164
15788980 27 17967532371856500989
15799311 1 18335151924198264707
1601671 61 17560808731433359612
17349148 13 18113340821030086156
17492 89 18194118517608783666
17844677 252 17967534562479895261
17857418 61 18412542106691399562
1813 80 18114473296294502285
18222031 100 14345796058644958166
19377110 9 18413672417867193906
20511986 3 18341320150185984943
21033648 29 17821994428656557125
21267235 1 18342178835336194830
22393880 68 17241031129002793191
23522609 53 18195557915077867265
23559900 14 18342729745705157361
23569914 152 15943389601962695311
23569943 247 16662035933778363706
2838139 119 10952052255712726026
3004659 81 18341057358855030326
3411729 13 16987422313269874608
34797466 226 16153710972002152732
350125 39 18343580746388377240
3633792 109 18114168732460006727
3680242 22 18272378529199246954
392239 28 18412270527699394075
4073 2 18190745425733627866
4340502 62 18260547844678064978
439807 62 18335984250928229987
460360 51 18197225745372790437
46194498 28 17240482546332234076
465052 167 18412830196213170990
5104073 3 18131349747413448243
513202 73 17968658216345577997
6086070 43 17560218298559620285
7495541 125 18342457062521064304

>  <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.05
2.44
1.62
2.57
0.48
-0.11
4.72
4.31
-1.33
0.09
0.46
-0.18
-1.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1330.838

>  <PUBCHEM_SHAPE_VOLUME>
352.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 573-alpha-Tridecene (17095)
 OpenBabel04122607053D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -1.2427   -0.4100    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.4751    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    0.3998   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.3426    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.4910    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.4894    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    0.3273   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.2806    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -0.5217   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    0.5926    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5914    0.2841   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -0.2260    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -0.2963   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.8866    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -1.2129   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    1.2674    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.9650   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    0.8936   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.1892    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -0.8221    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.1492   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -1.0036    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.2654   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.2933    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.9801   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.0923    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.8597   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.7446    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -1.1013   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -1.2950   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778   -1.0418    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    1.1149   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.3623    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    1.0448    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    0.7871   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4667   -0.3716   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -0.7789    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692   -0.9007   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432    0.2419   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17095

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
270
172
12
111
519
69
115
498
189
38
264
114
119
107
104
207
97
450
68
61
372
420
59
508
292
230
200
466
161
76
542
289
201
75
3
482
213
21
337
464
174
16
89
196
170
18
384
385
9
329
458
433
327
365
195
526
215
154
178
27
135
533
11
455
326
22
34
149
205
378
350
13
37
581
524
4
99
556
138
96
444
169
291
488
541
71
8
206
101
387
197
575
237
43
243
374
254
288
130
427
311
343
220
192
522
334
185
295
403
226
568
129
492
261
180
339

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
12 -0.29
13 -0.3
37 0.15
38 0.15
39 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000042C700000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17603303757036835571
11315181 36 18202286931224777121
12091667 2 18113336415063280675
13533116 47 15936676100285620312
13964095 4 18409446977781414669
14123256 10 18040715866196747860
1420 363 17847064385028581090
14251764 18 18186517683534620497
14251764 46 17704071793866232398
14729087 3 8214152845867167775
15716309 27 14476958991013220588
17834072 8 18409730668328175794
17834076 25 18410573989451699699
18006028 8 17131833166160962057
20281389 69 15863784002570408636
20621476 8 18411981338924255861
20735858 18 11527948950219193252
20767249 213 14273455881338690362
21130983 4 14129061413336237142
220451 1 16805316712682183083
22224240 67 8070025558272307704
23035841 295 16056879139270710295
23402539 116 18060413633945663653
23521765 1 18341894095129018377
28498 318 17632580422457134812
33532 11 16773801368483715014
33684 2 18040714762347987298
3545911 37 18334856121305255763
42788 4 18411418418740219504
57583515 80 18343022199076770603
59755656 520 18114455743154066211
8209 1 18410855460128174797

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
22.77
0.78
0.7
2.63
0.01
0.04
-0.93
3.85
0.04
-0.01
-0.37
-0.02
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.785

>  <PUBCHEM_SHAPE_VOLUME>
174.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 572-Alpha-d-galactopyranoside, methyl (76935)
 OpenBabel04122607053D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.8887    0.4289    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.3026    0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.6568   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    1.0551    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    2.0614   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.1609    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.4698   -0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3746   -0.7280   -0.5946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1145   -0.4683   -0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5306    0.2709    0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3128    1.1949    0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539   -1.1548   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    2.9299   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -2.1328   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2107   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.1262   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -0.2753    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.8194    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.7294    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -1.8220   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.7344    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -1.1453   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.6741    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    0.4266    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    3.6281   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    3.5099    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.3816   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  6  0  0  0
  7 14  1  0  0  0  0
  8 10  1  1  0  0  0
  8 15  1  0  0  0  0
  9  7  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  1  0  0  0
 10 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76935

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.56
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00012C8700000001

>  <PUBCHEM_MMFF94_ENERGY>
36.7964

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.887

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18338230586941751025
11206711 2 18195539086035290982
12423570 1 17335636683154611354
12524768 44 18342739671311125070
14648413 74 17831299767481936041
161256 15 18342175514339726036
16945 1 17845927558308271178
193761 8 18050281466670592306
20511035 2 17551507077916188928
20588541 1 18341331214206342706
21040471 1 17190375825073186121
23235685 24 18198053879523259640
23559900 14 17551514337329863254
241688 4 18340213985595851778
2748010 2 18412261714072723735
5084963 1 18200877262364717146
528886 8 18340480191926823849
63268167 104 18272936050403521003

>  <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.32
2.7
0.82
1.26
1.41
-0.02
-0.77
0
0
0.36
-0.1
0
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.882

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 571-Aloesin (160190)
 OpenBabel04122607053D

 50 52  0  0  1  0  0  0  0  0999 V2000
    2.4803    0.7428    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.6263   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -2.2141   -2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -1.7959    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.6048    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.4765    2.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.6650   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907    1.9421    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -3.0107   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -0.7995   -1.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3229    0.0164    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8561   -1.6876   -0.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0230   -0.8956   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5770   -0.1092    0.8950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2075    1.0186   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    0.7745    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.6692    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    2.3013   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    1.5989   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    2.8828   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    3.2304   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    1.2027    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -0.9800    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    3.9326   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.1773    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -2.3891    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -3.3558    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -4.8076    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.1472   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.6476    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.5518   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.2196   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.7860    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.5148    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    0.1857    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.2059   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -2.6923   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -2.3934    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    4.2242   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.9929    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    3.6104   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    4.1800    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    4.8674   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -0.5048    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.8844   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -2.4879    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.6792    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -5.1392    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -5.4139   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -4.9350    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  2  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  1  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  1  0  0  0
 12 10  1  6  0  0  0
 12 31  1  0  0  0  0
 13 12  1  6  0  0  0
 13 32  1  0  0  0  0
 14 13  1  6  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160190

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
30
16
11
32
34
31
21
13
18
14
8
22
28
17
27
3
4
19
20
29
9
12
24
23
6
15
25
26
7
10
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.42
12 0.28
13 0.28
14 0.28
15 -0.14
16 0.28
17 0.08
18 0.08
19 0.09
2 -0.68
20 -0.14
21 -0.15
22 0.47
23 -0.06
24 0.14
25 -0.14
26 0.2
27 0.45
28 0.06
3 -0.68
36 0.4
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.4
44 0.15
45 0.45
5 -0.16
6 -0.68
7 -0.53
8 -0.57
9 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
6 1 10 11 12 13 14 rings
6 15 17 18 19 20 21 rings
6 5 17 19 22 23 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
78

>  <PUBCHEM_CONFORMER_ID>
000271BE00000001

>  <PUBCHEM_MMFF94_ENERGY>
79.1813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.248

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18264752295854592818
11578080 2 17845931965398762113
12035758 1 18265914496656261305
12236239 1 16516263807681327820
12363563 72 18043534021451466675
12553582 1 18120109508989413291
13034934 17 18129930291324987216
13083527 12 17976533137223735331
13140716 1 18336554922990003057
13583140 156 17417523738992575024
14081887 123 18409159996224094714
1454969 45 17979913036606153392
14790565 3 17903376817933822397
14844126 61 18261115144853427307
15042514 8 18335145306433987299
17492 89 18193000545568231771
17980427 26 17403146232890558724
19141452 34 18411705374485518745
20028762 73 18341339882363183373
20511986 3 16950575328832754556
21033648 29 18196361533502478416
21133410 52 16758306282042434702
21133410 58 17834947956192571463
21421861 104 17903094544261083963
23184049 29 18262245537553952041
23419403 2 17466190417203217925
23557571 272 18337957770888556652
23559900 14 18048602517337654542
3298306 158 17690283707706571527
3380486 145 18271250512205791681
469060 322 17483642930974393374
5265222 85 17542253184562490382
5385378 56 17544485154961088537
57527293 21 18410572924895890450
613672 6 18121489417547085515
9709674 26 18413108337989311389

>  <PUBCHEM_SHAPE_MULTIPOLES>
523.4
8.8
5.12
1.43
6.45
1.78
-0.2
3.15
-2.52
-6.53
1.02
1.64
0.32
2.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1127.596

>  <PUBCHEM_SHAPE_VOLUME>
285.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 570-Aloe-emodin (10207)
 OpenBabel04122607053D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.5525   -2.9525   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -2.4244    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    2.8370   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -2.0663    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    0.9606    1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.6731   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.7018   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.2613    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    1.1137   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.2192    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.6310   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    1.1506   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.5991   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.2529   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -1.1191   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.7387    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    2.0111    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.7624   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.1591    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    1.5311    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    2.2187   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.8121   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.0853   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.0561   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    1.7120   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -0.2037    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    2.2279    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -3.3871   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -2.6064    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.4753    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10207

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.4
11 0.4
12 -0.15
13 0.08
14 -0.14
15 -0.15
16 0.08
17 -0.15
18 0.42
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.4
4 -0.53
5 -0.68
6 0.09
7 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 6 7 12 13 14 15 rings
6 6 7 8 9 10 11 rings
6 8 9 16 17 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
24

>  <PUBCHEM_CONFORMER_ID>
000027DF00000001

>  <PUBCHEM_MMFF94_ENERGY>
62.9331

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269535253208595624
10411042 1 17474109177647054078
10493431 412 18341342080911906545
10498660 4 18410295774503113340
10608611 8 18338235959930104997
10616163 171 18410579508680178791
10863032 1 18340770334284687721
10967382 1 18338238150521551559
11132069 177 18408887321445605501
12236239 1 17749388204940422364
12403814 3 17530681009105031605
12839892 36 18337373977690898442
13132413 78 18412547630146176709
13140716 1 17978235181534905571
13214271 11 18413386548949093837
13380535 76 18408887334546824186
138480 1 17761775061698598294
14223421 5 18265615368678122430
14787075 74 17987511688103187808
14790565 3 18337964501092162828
15196674 1 18410576154115262398
15375358 24 18408886226255136904
15442244 35 18050006584395133323
15536298 74 18341897333835169990
16945 1 18266181806429824575
19591789 44 18339082708495449428
19784866 170 18409731751050357048
200 152 18131626799185799213
20510252 161 18271810081555922032
21029758 11 18343016714071717721
21267235 1 18337684082402476663
21421861 104 17897160209085323538
21501502 16 18338234843180572691
2334 1 18410295787583031455
23366157 5 17969510299376855230
23402539 116 18341606053237041734
23463225 33 18336268933733411333
23557571 272 18271540770353530310
23559900 14 18125718994350683878
2748010 2 18338241461994110407
335352 9 17761494690654310693
34934 24 18410569557414702407
350125 39 18265902547672394161
3545911 37 18410578357438857493
43471831 8 18335137562260143554
5104073 3 18338238167516915714
57005193 9 18408879637775350412
58051976 378 18411699863589096173
59755656 215 18341055112925089062
7364860 26 18197779904055729254
9709674 26 18411426089494158238

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
8.07
2.69
0.65
3.05
0.68
-0.03
-1.85
-0.83
-0.51
0.02
0.24
-0.07
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
863.961

>  <PUBCHEM_SHAPE_VOLUME>
198.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 569-Alloaromadendrene oxide (91753455)
 OpenBabel04122607053D

 40 43  0  0  1  0  0  0  0  0999 V2000
    3.1238    0.9891    0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    0.1292   -0.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3107    1.5989   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3322    0.6331    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -0.7586   -0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0062   -0.2740    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7941    0.8924   -0.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2873    2.3081    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -2.1589   -0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1059    2.2385   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.5695    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -2.6062    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.6964   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.2927    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    0.7312   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -3.1424   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.1157   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    2.2568   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -0.8871   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.0233    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    1.9713    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    3.3634    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -2.1137    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.5115   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    3.0012    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -1.4952    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.8652   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -3.6195    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -2.5878    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.2926   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    1.4806   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    0.0548    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -0.5777    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.1314    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    1.0110   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    1.4853    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -0.2316   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -3.2712   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -2.7936   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -4.1250   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  2  1  6  0  0  0
  5 19  1  0  0  0  0
  6  5  1  6  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  6  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9  5  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91753455

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.09
13 -0.05
14 0.09
15 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
30 0.1
31 0.1
4 -0.19
5 0.09
6 0.09
7 -0.04
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 14 15 hydrophobe
5 5 6 9 11 12 rings
7 2 3 5 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
05780BEF00000001

>  <PUBCHEM_MMFF94_ENERGY>
51.8487

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17258232185281699629
10967382 1 18409725127825619247
10980938 120 18338518526145123789
12423570 1 17626410152186229366
12491281 212 16701479921187147920
12524768 44 16827264845894362095
12696612 119 17834114143465613947
13140716 1 18193554703739019768
13172582 1 18410007762691699080
14617773 55 17622455251741836875
14648413 74 17831017918722024041
14817 1 17902826237216428439
15001771 113 17255689019239545901
15309172 13 18410864260669372649
15490181 7 18336823194809867140
15775835 57 18410291423590407589
16945 1 18113628884254604745
17990270 104 17832986040346160451
193761 8 17689997160051594117
20511035 2 16977288852402446861
20645476 183 17532390818674543348
20645477 70 18265043631981294909
21501502 16 18048598123317656589
21524375 3 18410011035303687302
22112679 90 17772440505002544935
22802520 49 18129678498846173054
2334 1 18337670943981187790
23388829 49 18051952745888285135
23419403 2 17044086606320621042
23557571 272 17699283580005022440
23558518 356 17905039609846751333
241688 4 16249120689738708648
257057 1 17252569193713916211
2748010 2 18192425269226930276
3060560 45 18410851053787317101
430814 3 18059870423683046747
528862 383 18261948548896892411
568465 68 18190480400508314169
576247 118 17115265493189091763
589210 1 17691125263419077805
7364860 26 18052819143733940415
81228 2 17905609161228203610
8272917 22 18267308634429755597

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.06
3.17
1.12
0.98
1.89
0.14
-1.77
-0.04
-0.64
-0.32
0.22
0.32
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.277

>  <PUBCHEM_SHAPE_VOLUME>
184.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 568-Alloaromadendrene (10899740)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.9146   -0.0617   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0572    0.7962    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    1.4114   -0.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0021   -0.6920    0.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5141   -0.4992    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0635    2.3267   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -2.2390    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0873    1.0955    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    0.6952   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.4161   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -2.6073   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    1.9466   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    0.8940    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -2.8549    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    1.2046    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.6915   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    1.6792   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -0.4007    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.9832    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.3360   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.4089    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -2.6322    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    1.2936    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    0.2662    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.9839    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -0.0904   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.4512   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.6413   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -0.9139   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.7434   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -3.5280   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -2.7748   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    1.6011   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    2.8560   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -3.9467    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -2.6086   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -2.5116    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.4769    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    2.1957    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  1  1  6  0  0  0
  4 18  1  0  0  0  0
  5  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  4  1  1  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10899740

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 7 10 11 rings
7 1 3 4 5 6 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00A6511C00000003

>  <PUBCHEM_MMFF94_ENERGY>
49.9315

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267592312091413487
10382601 240 17976853919852350937
10967382 1 18337393729622577830
11680986 33 17758667854601494880
12423570 1 9461764145285428612
13027679 85 17259897421607026928
13140716 1 18337957920917019689
13172582 1 18335422412706517969
1420 336 17977100493824307594
14761567 1 16892861202859236535
14817 1 16447896354664336162
15001771 113 17471861775451579221
15309172 13 18336558161052621553
15490181 7 18339353080929160284
15775835 57 18341620286795726649
16945 1 18338507659466232933
193761 8 17759808043801513581
20510252 161 18054227905934154553
20511035 2 17830166909759988821
20645476 183 17461190847821945556
21524375 3 18412832369408613491
22802520 49 18126304140499392646
2334 1 18410288108012935015
23402539 116 17982437493243135006
23419403 2 16168284706586722004
23559900 14 18272661152003058948
241688 4 18121778606215727905
257057 1 17333921448940814134
2748010 2 17974563594123913533
276578 36 18269851842994106777
305870 269 18410578344696231019
5084963 1 17985556782045402642
5255222 1 18339636737743956504
54338 74 17976242861911854049
7364860 26 18053103917451210657
81228 2 18051406571950450147

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.75
3.18
1.08
0.52
1.87
-0.14
-1.63
-0.37
-0.15
0.18
0.09
-0.11
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.316

>  <PUBCHEM_SHAPE_VOLUME>
175.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 567-Allo Ocimene (5368821)
 OpenBabel04122607053D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9624   -0.0641    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.5997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    0.1074    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.9618   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.4038    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.5959   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.3315    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.6863   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    1.1904    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -0.7740    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.7726   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -2.0241   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.6552   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    2.0546    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    1.6537    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.0016   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.9904   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    2.0027    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -0.7559    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.7461   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    0.7439    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368821

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
4
7
6
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.14
11 0.15
12 0.15
13 0.15
2 -0.14
23 0.15
3 -0.15
4 -0.15
5 -0.15
6 0.14
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 1 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051EBF500000001

>  <PUBCHEM_MMFF94_ENERGY>
12.8155

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11240000057270090766
12162725 195 18411140246804459901
12932764 1 17095791187749975819
13922767 16 18272365373993877168
14123238 8 18273214213949838262
14144814 61 18408882910535161763
14252887 29 18131357380267022070
14325111 11 18410855477524321793
17802600 8 18411131446416619813
17834072 33 18339081592152092828
17834076 25 8430319039073559223
18186145 218 18040991851973262561
18342897 14 18409448064249930408
190213 19 17846780697800899595
1986462 14 18408605842490237487
20645477 70 17916871201555884822
20671657 1 18189906498620506828
22485316 2 18410007711289254458
23402539 116 18343293774127535831

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
8.65
1.29
0.62
0.61
0.52
0
-1.06
0
-0.33
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.967

>  <PUBCHEM_SHAPE_VOLUME>
128.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 566-Allantoin (204)
 OpenBabel04122607053D

 17 17  0  0  1  0  0  0  0  0999 V2000
    0.0265   -2.0993   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.9195   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.4036    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    1.0662    0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.6471   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.8619   -0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.8679   -0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.2034    0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6093   -1.0745   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    0.4261   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.3091    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.0411    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.0303    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.2189   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -1.5576   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    1.4540   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.7077   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.69
11 0.69
13 0.37
14 0.37
15 0.37
16 0.37
17 0.37
2 -0.57
3 -0.57
4 -0.73
5 -0.73
6 -0.49
7 -0.8
8 0.66
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
5 4 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
15

>  <PUBCHEM_CONFORMER_ID>
000000CC00000001

>  <PUBCHEM_MMFF94_ENERGY>
18.9298

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.747

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18202001066185036042
12932764 1 18339081596141247824
14325111 11 18409448089618781561
14993402 34 18334013916794166276
15310529 11 17458340866300926840
15775835 57 18187087269107194460
16945 1 17917713500091517681
20645476 183 18187375375608479238
20653085 51 18261122901585117876
21040471 1 18413668019462129379
23235685 24 18411979148301043733
23552423 10 17974285731272506492
2748010 2 18055340594885675761
369184 2 17632573876842579562
528862 383 18116985594443746059

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.84
4.72
1.39
0.76
1.06
0.67
-0.03
-1.65
0.54
-0.31
0.12
0.37
-0.04
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.604

>  <PUBCHEM_SHAPE_VOLUME>
108.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 565-alepterolic acid (13858188)
 OpenBabel04122607053D

 55 56  0  0  1  0  0  0  0  0999 V2000
   -4.7988   -2.6692    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -1.6322    1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -1.1113   -0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0729   -0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6048    0.4440    0.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9421   -0.3558    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.6688    0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1941   -1.6032   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -1.8752    0.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7473    1.9797    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -2.3784   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.2061   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.7061    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    2.1825    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.1521   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    0.0426    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -0.0621   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.8099    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    3.0244   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    0.3151    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    1.0862   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.7016    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -1.1555    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.2653    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.4489    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.8035    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -2.0154   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -2.0694    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    2.3410    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    2.2730   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -2.3461   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -3.4419   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.3456   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.2647   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.1088   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5701    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    3.7828    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.9316   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.3362   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -0.5554    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916    1.0869    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691   -0.0931    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    1.0117   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -0.4760   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.5091   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.5204    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    1.8974    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -2.5646    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    2.7078   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    4.0905   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    2.1088   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.6075   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    1.1971   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -1.2240    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867   -1.9445    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 48  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  1  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  1  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  4  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  1  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13858188

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
4
11
15
12
7
8
3
14
6
5
10
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
13 0.14
14 -0.28
18 0.14
19 -0.3
2 -0.65
20 -0.28
21 0.14
22 -0.14
23 0.71
3 -0.57
48 0.4
49 0.15
50 0.15
54 0.15
55 0.5
7 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 23 anion
3 6 16 17 hydrophobe
6 4 5 6 8 9 11 rings
6 4 5 7 10 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00D3758C00000001

>  <PUBCHEM_MMFF94_ENERGY>
81.8697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.741

>  <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17199079448463064056
11045515 52 17894910724354618876
11315181 36 18333450928813656536
11578080 2 17170384110005626295
12011746 2 18411128126833914781
12107183 9 18340779173712869161
12166972 35 17822295716427654486
12236239 1 17967819331923205868
12553582 1 18335690650646464826
12633257 1 18130798862017944737
12760667 363 18342735208671091702
12788726 201 18270697419049671280
13140716 1 18269844288589621369
13167823 11 18334858316587477410
13288520 33 18410293601096433667
13862211 1 18342454876672789383
14251764 30 17749398112649460907
14420673 8 18341338794834715266
15042514 8 18412548682439602801
15463212 79 9943521877850687844
16945 1 18411142454987355789
17349148 13 17774729782864346117
17492 89 18050566545552814419
17804303 29 18201442527316132025
17857418 61 18408037391053182978
1813 80 17822565122567862252
18927931 339 18342744000616969807
19784866 135 18413385432394727656
200 152 17676489428182093064
21033648 29 16128389159132447337
21267235 1 18409738360662192802
21403212 168 18129953278512234065
22182313 1 17345205415028821900
22950370 63 18336833082056522200
2297311 6 18342748390521692244
23198884 109 14634869712822743060
23402539 116 18343577426204441381
23522609 53 18120971440037971360
23557571 272 18059584529628269132
23559900 14 18339634650384849016
3004659 81 18186236247645313902
312423 11 18409457994525893044
335352 9 18411136935933294677
351380 3 18187081750343355106
4214541 1 18411419475750651648
4409770 3 18262510374218437021
5104073 3 18130231565779224953
559249 180 18262513676694151512
59755656 215 18339923701657327199
7970288 3 18339358690078022642

>  <PUBCHEM_SHAPE_MULTIPOLES>
455.72
12.9
2.83
1.14
18.68
0.72
-0.25
-8.59
1.47
-1.42
0.19
-0.09
0.04
-0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
928.206

>  <PUBCHEM_SHAPE_VOLUME>
262

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 564-Akuammicinea (10314057)
 OpenBabel04122607053D

 46 50  0  0  1  0  0  0  0  0999 V2000
   -1.4635    2.7822    0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    2.2065   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -2.8940   -0.1457 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9364    1.6516    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.7109    0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3195   -1.7580   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6364   -1.3914    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.1843   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.5334   -1.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0420    0.6366    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.8604    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -0.2159   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -2.8979   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.6876   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -1.5414    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.1822    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.9106   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.9650   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -1.2615    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.8997    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -0.1860   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.2038   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.0527    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    4.0779    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1353   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -1.0434    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -1.2290    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -1.9719   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.4467   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.2563   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -3.3104    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -3.4263    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -3.5095    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -3.4385   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.6257    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.9854   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   -2.0153    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    2.9711    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.7032   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.7422    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -0.0967    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.4769   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    0.7585    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    4.6324    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    3.9857    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    4.6201   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  6  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  6  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  6  0  0  0
 10 14  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10314057

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.04
11 0.27
12 -0.14
13 0.41
14 -0.12
15 -0.28
16 0.1
17 -0.15
18 0.71
19 -0.29
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.28
3 -0.81
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.6
40 0.15
5 0.28
6 0.27
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 23 hydrophobe
1 3 cation
1 4 cation
1 4 donor
5 3 5 6 7 11 rings
5 4 5 10 12 16 rings
6 12 16 17 20 21 22 rings
6 3 6 8 9 13 15 rings
6 5 6 8 9 10 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
009D614900000004

>  <PUBCHEM_MMFF94_ENERGY>
93.228

>  <PUBCHEM_FEATURE_SELFOVERLAP>
52.738

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18338793395746781649
10863032 1 18117843191964591595
10948715 1 18266741272795581719
10967382 1 18194682794020725482
1100329 8 17977671132428714939
11578080 2 16663172781598989199
12011746 2 18336261345011794919
12173636 292 18410289211956433684
12403814 3 18272369823184278943
12553582 1 18123746719345057012
12788726 201 18263077876614996480
13027679 85 17975410531873495311
13140716 1 18265336298851825930
13583140 156 16589404545226666712
138480 1 16754095632842509725
14142880 1 17822279193546256396
14223421 5 18262240993568425115
14251751 93 18410573946829158928
14251757 17 17843701975455087070
14787075 74 17680711732852205123
14790565 3 18411146839701176289
14955137 171 18048055226740523163
15209289 33 18334577992303423034
16752209 62 18337370717230055870
16945 1 18410564115475308798
17980427 23 17701276934852640843
19591789 44 18338520724930872658
19930381 70 16322589657364556090
20510252 161 18411135874401191184
20600515 1 18190193454222835591
21330990 113 18339379546533579535
22182313 1 17987249837048207414
2334 1 18410567397051713076
23419403 2 16983820102032545719
23558518 356 18335425660181523234
23559900 14 18271239423322919286
2748010 2 18411410696536824892
283562 15 18335698373013526107
350125 39 18337680728191215584
5104073 3 18267582601766528506
81228 2 18053083310019081864
9709674 26 18342176713437494134

>  <PUBCHEM_SHAPE_MULTIPOLES>
472.21
6.49
3.82
1.16
5.42
2.04
-0.16
1.91
0.54
-2.6
0.61
-0.56
-0.35
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1061.126

>  <PUBCHEM_SHAPE_VOLUME>
249.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 563-alpha-Humulene (5281520)
 OpenBabel04122607053D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.3871   -0.0220   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    1.4281   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -1.0206   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.2094   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -0.1968    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.6753    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    1.9169   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.9072    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -1.8772    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    0.6501    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -2.5682    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.5619   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -0.6075    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    2.1443   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.6584   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    2.1618    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    1.6151   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -0.9279   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    0.5267   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0934   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -1.2096   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    0.5474    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -1.1799    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -0.0711    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.5657    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    2.8038    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.9783    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.0126    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.6633    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.6951   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -3.2018    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -3.2438   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -0.6666    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    2.3465   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2754   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    3.0148   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -1.4362   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -2.6737   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.9832   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281520

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 0.14
11 0.28
12 -0.28
13 -0.29
14 0.14
15 0.14
18 0.15
2 0.14
25 0.15
28 0.15
3 -0.29
33 0.15
6 -0.29
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005096F000000001

>  <PUBCHEM_MMFF94_ENERGY>
34.6336

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18194968443953587195
104564 63 17764042271717025036
11132069 177 18341316882211816544
11321824 6 17333639978512167814
12011746 2 18409719673623400412
12382932 28 18267015253112532856
12524768 44 18412261731231760219
12696612 119 18261674890797687730
14181834 199 18336816589107844725
1420 336 16753807560727590715
14250199 8 18273495654493055015
14251711 518 18196928877359936631
14251717 144 18340192073147545655
14251745 187 18271538584457769644
14817 1 16969150817389948892
15775835 57 18128814316670937881
15852999 172 18052513737326102465
15881359 60 17833501908857436068
16945 1 18341890783730332328
18219364 16 18334860536753351235
19868273 325 18051696546889323391
19930374 2 17900222443627050472
20201158 50 18409439289251813251
20511035 2 17977091689484079928
20645476 183 17680710637593255972
22721475 48 18339080380649646232
22802520 49 17624708851242323558
2334 1 17833550471915475915
23419403 2 14722879996403277650
23559900 14 16831777255423953446
2748010 2 18265608797309724028
2897 32 18410008831927435720
42630746 31 18339917217042557183
66348 1 17978789008698059170
7364860 26 18202282519723807420
7832392 63 17984983683321800329
81228 2 17828763936980790337

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.53
2.88
1.27
2.36
0.1
-0.21
0.26
-0.09
-1.44
-0.32
-0.12
-0.13
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.627

>  <PUBCHEM_SHAPE_VOLUME>
185.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_562-alpha-Gurjunene(521243)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -1.0204    0.2713   -0.9352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1603    0.2431    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -1.0417   -0.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3406    0.5800   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.0578    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -0.3810   -0.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -1.6666    0.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9307    0.5309    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.7462   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -2.5862   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    1.7012    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.5120   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    1.6628    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.4231    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    2.9090    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    0.6332   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -1.5207   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -2.9058    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.7404    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.6828   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.2366   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.3644    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    1.5713    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.0953    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    1.8351   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.5070   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.3032    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -3.5436    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.8136   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.9181   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.0196   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.5942   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.4691    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -0.9924    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.7491    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -2.3677    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    2.9899    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    2.9039    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    3.8107    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521243

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
9
10
2
4
11
7
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.06
11 -0.28
13 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 -0.18
5 0.09
6 0.14
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 6 11 12 13 rings
7 1 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F41B00000001

>  <PUBCHEM_MMFF94_ENERGY>
37.7231

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.26

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411419488192331549
10980938 120 18409732824744740725
11086676 242 17906756711986129345
12382932 28 18410852187611067264
12423570 1 8424051943048889958
12491281 212 17130734775535461336
13140716 1 18409448068191833890
13172582 1 18337944589248647490
14817 1 13069769104692134174
15490181 7 18120369023597502647
15775835 57 18261111915000531622
16945 1 18268157456709904078
20511035 2 18040719164410300143
2334 1 18338802337320280070
23388829 49 18123176905696020207
23419403 2 17032138114718821348
23559900 14 18269568277339261044
241688 4 17112691493202238530
25 1 18409448072718578501
2748010 2 18339934834302008302
2897 32 18266186023808361868
5255222 1 18261666086061873181
528862 383 18260264122847804963
528886 8 18341897402491206692
53812653 166 18410575131913091453
568465 68 17824853214749379232
63268167 104 18412549781961416181
81228 2 16967163419815372435

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.71
2.79
1.14
1.42
0.02
-0.32
0.78
0.18
-0.75
-0.48
-0.01
-0.1
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
649.852

>  <PUBCHEM_SHAPE_VOLUME>
173.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 561-Agathisflavone (5281599)
 OpenBabel04122607053D

 58 63  0  0  0  0  0  0  0  0999 V2000
    2.6505    0.3958   -0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -0.6270   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.6477    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.4975   -2.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -4.2544   -0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596   -2.9421    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.3653    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.1501    3.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    6.5770   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4512    0.8182   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.9077   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -1.5769   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -0.8998   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.2305   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.1353    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.4536    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.9415   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.3829   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -3.2449   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -1.0650   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -2.5680   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -3.5741   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -0.1479    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.4185    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.9972    1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.5043    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.2282    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.6601    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.7714   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -0.1583    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    3.8466   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    2.9817    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522    0.6024    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -0.5891   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    5.1243   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    4.2593    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    5.3307   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5771    0.9300    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4157   -0.2612   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1589    0.4982   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -0.9141   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -4.6156   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    2.0289    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.5759    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -1.5336    2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.7130   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -5.1081   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7234   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    2.1664    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -2.1633    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    0.9765    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -1.1891   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    5.9499   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    4.4143    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1440    1.5265    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641   -0.6018   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    7.1952   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8122    1.3458   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  7 23  2  0  0  0  0
  8 25  2  0  0  0  0
  9 37  1  0  0  0  0
  9 57  1  0  0  0  0
 10 40  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 48  1  0  0  0  0
 32 36  2  0  0  0  0
 32 49  1  0  0  0  0
 33 38  1  0  0  0  0
 33 51  1  0  0  0  0
 34 39  2  0  0  0  0
 34 52  1  0  0  0  0
 35 37  2  0  0  0  0
 35 53  1  0  0  0  0
 36 37  1  0  0  0  0
 36 54  1  0  0  0  0
 38 40  2  0  0  0  0
 38 55  1  0  0  0  0
 39 40  1  0  0  0  0
 39 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281599

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.16
10 -0.53
13 0.08
14 0.09
15 0.09
16 0.08
17 0.08
18 0.08
19 0.08
2 -0.16
20 -0.15
21 0.08
22 -0.15
23 0.47
24 0.05
25 0.47
26 0.05
27 -0.14
28 -0.14
29 0.03
3 -0.53
30 0.03
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 -0.15
4 -0.53
40 0.08
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.45
47 0.45
48 0.15
49 0.15
5 -0.53
50 0.45
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.45
58 0.45
6 -0.53
7 -0.57
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 13 14 23 24 27 rings
6 11 13 14 19 21 22 rings
6 12 15 16 17 18 20 rings
6 2 15 17 25 26 28 rings
6 29 31 32 35 36 37 rings
6 30 33 34 38 39 40 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
998

>  <PUBCHEM_CONFORMER_ID>
0050973F00000001

>  <PUBCHEM_MMFF94_ENERGY>
137.1275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.26

>  <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18200034079117808285
10675989 125 18340205322726943992
11456790 92 18040431057903741417
11479125 193 18052256490851317889
12107698 1 18340485569695487185
12741549 16 17822568305903104398
12925494 130 18266457804980497657
13165053 68 18195523925766905783
13347071 3 17984992483657828761
13878862 14 18334845147822161493
13944108 23 18334580187153829956
14028597 1 17533492340906495618
14117953 113 18413112779961603988
14294032 229 16342598141113524179
14415360 78 18120364626237158228
14849402 71 18410858780539191717
15082195 135 18197201758529081295
15198563 99 18195269736801524372
15320295 198 18260553346563008189
15320295 44 18057598961973727031
15328829 1 17632856438857745711
15351339 4 17823410492385155024
15400415 2 17690283029287212185
15419008 47 17895472531904300765
15439362 3 18266737081024253544
15444296 8 17479186262671750302
15483637 11 17977665312205294412
15840311 113 17632286866407846890
16087824 20 18410293632106307908
18335252 114 18410848850669385157
19053607 189 17978782738189434097
19301679 30 17977377245261185490
19302320 297 18198078988920950881
19311894 1 17544755630082721049
20554085 129 16805319973158596259
21033648 29 17458625682656673139
22122407 14 18339374045033953505
23522609 53 17703249368750465785
23559900 14 18408604777354685867
23576562 1 18269844266666665334
249057 25 17989495100243239641
255183 451 17842283571107028822
3044373 193 18411422830309890575
397830 11 18115317795141288219
4625314 4 18410287035442184343
4760202 170 18337940205116070221
57527293 21 16878501371428669406
57527306 92 18343295964724569218
58902169 19 18202556289998675175
6086070 43 18339377343284149422
9961470 85 17912637197152369400

>  <PUBCHEM_SHAPE_MULTIPOLES>
764.49
18.26
6.31
1.54
41.98
11.65
-0.29
0.94
2.39
-12.88
0.52
1.72
-0.82
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1750.513

>  <PUBCHEM_SHAPE_VOLUME>
392.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 560-Agarospirol (21675005)
 OpenBabel04122607053D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -3.0340   -1.5125    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -0.0440   -0.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5307   -0.2299    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    0.3948   -0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2861    0.1576   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -1.3438   -0.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2303   -0.0243   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.1966    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -0.0843    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -1.1295   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.0171   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -1.8355    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.1865    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    2.4742    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    0.3229    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    0.4541   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.2089    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -1.2978    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.4879   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.5500   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    1.1609   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -2.1554   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.5825   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.0753   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -0.9171   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -2.0478   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.3454   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.3351    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.0463    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.2159    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.6623    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.0830    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    2.8180   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    3.2869    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    2.3406    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.0066    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -0.1661    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.4071    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    0.1489   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.5475   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    0.0468   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.8208    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21675005

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
8
5
7
6
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
13 -0.29
14 0.14
2 0.14
32 0.15
42 0.4
8 -0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
5 2 3 4 5 7 rings
6 2 6 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
014ABBFD00000002

>  <PUBCHEM_MMFF94_ENERGY>
45.4458

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18115893912636205651
10219947 1 17918276432854546460
10366900 7 18114177557984550045
10980938 120 18342174470915952108
11086676 242 17987802904149881552
11132069 177 18114457954750181722
11471102 20 18412539916521920020
11615757 297 18273212019279520269
12236239 1 17489867141650157924
12251169 10 18201729461438628587
12423570 1 12197519255008320716
12500047 106 18186794782166516271
12932764 1 18260548909497534399
13221675 6 18201999936714119220
13296908 3 17458348520217601915
13538477 17 17203033201237427519
14144814 61 18131071528227630137
14289901 80 18260267468796153061
14993402 34 17632858628969157412
15219456 202 17749377127438888382
15375358 24 17167856465806214719
15375462 189 18261396606997762418
15501101 241 18187366540733832412
15775835 57 18259983768968536267
16945 1 17749396965929725774
17844478 74 18113337492214186668
18175812 5 17967249827443379239
18186145 218 18411989048052961483
19049666 15 17896868877079696077
19422 9 17918278661821357583
200 152 17846208995358159671
20279233 1 17749106690739170443
20281407 28 17894352155082533935
20539784 86 18409169934704616344
20645477 70 18335412414160017463
21524375 3 17837203041259429568
21730867 7 18408602578109376982
22892500 29 18409439302253104069
23402539 116 13398634918076562200
23419403 2 13158167709599246404
23557571 272 16588292840154855580
23558518 356 17688297306906675730
23559900 14 16443623481197363442
25 1 18268710687706534188
2748010 2 17168975686738543631
296302 2 16732986431133532998
3286 77 18264765635226421780
474 4 17915164948535629736
528886 8 17988920094047579622
5337951 7 18337963375978607234
53812653 166 18187079563909342186
568465 68 17968394419185050976
6992083 37 17632852040325892645
74978 22 18342737433907288579
77492 1 17561361790003264548
8272917 22 18201160928038551519
9981440 41 16549715680373922360

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.4
1.73
1.37
3.07
0.4
0.08
-0.46
-0.38
-1.12
-0.53
0.55
-0.14
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.052

>  <PUBCHEM_SHAPE_VOLUME>
188.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 559-Afzelin (5316673)
 OpenBabel04122607053D

 51 54  0  0  1  0  0  0  0  0999 V2000
    1.4991    2.0885    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.4211   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    1.0216   -0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    3.5824   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.4093    1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -1.5396    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    2.3468   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    3.0640   -0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948   -0.4059    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -5.5387   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.2915   -0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5958    2.7485   -0.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1085    0.3381    0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924    3.0155    0.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6346    0.7162    0.6065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8142    4.4154    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    0.0912   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -1.1697   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.1811   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.7839   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -0.5621    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -2.3140   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.7368   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.9644    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.6992    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -3.0133   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    1.3319    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073   -0.0159    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -3.7826    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -4.0968   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.4816   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    1.1251   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    2.9740    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.6903    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    2.9344   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.1431    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    4.5476    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    5.1893   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    4.5701    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.1168    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    3.4119   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.2554    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -2.0139    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -2.1696    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -2.7254   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    2.0657    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -4.0728    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -4.6373   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    3.5506   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    0.3772    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -5.6635    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 40  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 28  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  1  0  0  0
 12 33  1  0  0  0  0
 13 11  1  6  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  6  0  0  0
 15 13  1  6  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5316673

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
17
8
11
16
14
12
13
9
6
5
7
3
15
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
17 0.09
18 0.05
19 0.47
2 -0.36
20 0.09
21 0.08
22 0.03
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 -0.15
31 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.45
51 0.45
6 -0.16
7 -0.57
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 23 24 27 28 rings
6 22 25 26 29 30 31 rings
6 6 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
57

>  <PUBCHEM_CONFORMER_ID>
0051204100000001

>  <PUBCHEM_MMFF94_ENERGY>
98.0205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
86.365

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18265897965738913309
10411042 1 17906734700569452391
11014199 57 17836085572103883138
11488393 25 18338249158322752411
11578080 2 17024577885872961831
11963148 33 18335977684171894779
12156800 1 15866360188284549226
12160290 23 17541069388148252906
12173636 292 18194675097513405284
12422481 6 17834920158999656210
12592029 89 18410855460360394291
12788726 201 17546714319706033018
13140716 1 18194686101878786025
133893 2 18126869108686724619
13540713 4 18114465549265464469
13757389 114 17833847331438596206
138480 1 18122624955222682038
14028597 1 17774741804636141985
140371 6 17333088625044272983
14466204 15 18411410696647900312
14790565 3 18265619960104234973
14955137 171 18337378332824484594
15775530 1 17971787477920399083
15927050 60 18341332301097755022
18785283 64 18337106765852229882
19591789 44 18338796843898579932
20028762 73 18199463453820959199
20101258 96 17547302098654051858
20465049 17 18409739469317636454
21033648 29 18054789752371664193
21133410 230 17538330393452806514
22311459 1 18410293657928306989
23366157 5 18189338978742501063
23559900 14 18120930612652887639
249057 3 18336270158680559372
255183 451 18056480539346723911
3178227 256 18410583915253217497
3298306 158 18411702079902678934
3411729 13 18336827502788906155
350125 39 18337110167281932853
5104073 3 18266752286315517369
5265222 85 18265346182225747500
5385378 56 18341901753351145683
57527306 92 16081661075268384516
5776283 40 18266197178761622268
59755656 215 18408889525191142039
6138700 20 18340494361857844566
6679774 75 18261377971847406946
6700243 42 16610308679680441668

>  <PUBCHEM_SHAPE_MULTIPOLES>
579.27
9.8
6.57
1.02
11.8
5.34
0.08
-5.52
0.58
-8.5
-0.46
-0.71
0.35
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1276.267

>  <PUBCHEM_SHAPE_VOLUME>
308

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 558_CID_5283387
 OpenBabel04122607053D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -7.9269    1.2439   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    2.8604    0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    0.0550    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.5651   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.1342    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.7923   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    1.3823   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.8536   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -2.2993    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    0.3225    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    2.0364    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -2.4234   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -2.6248    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.5739   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584    3.3247   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -3.7217   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -3.8113    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    1.6565    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774    3.8907    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    1.8792   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.6570    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.2192    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313   -0.7714   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.1671   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.2460    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -1.3845    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.4994   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -1.6954   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    1.2099   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    2.0792   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -1.6551    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -2.6022   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -2.0575   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -3.1880    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    0.0459    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    1.2441    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.2483    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098    1.3191    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -2.6069   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.6736   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.8509    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.7377    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621   -0.3591   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.8629   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    3.1280   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    4.0697   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -4.6334   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -4.7945    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    1.3855    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    2.6075    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    4.1232    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050    3.1794    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    4.8127    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2520    3.1104   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    3.3687    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 20  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283387

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
40
31
89
71
22
6
37
9
35
19
4
83
39
72
101
5
51
34
99
98
100
94
68
49
105
78
54
76
13
43
48
11
60
75
84
36
25
45
87
16
92
29
20
28
21
12
3
106
63
57
33
62
96
97
53
86
59
32
102
82
17
47
10
56
64
55
81
69
7
50
42
15
24
93
79
61
8
74
103
27
41
80
46
52
91
38
66
26
70
58
65
44
30
2
104
18
77
73
85
90
14
88
67
95

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.8
20 0.57
47 0.15
48 0.15
54 0.37
55 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 19 hydrophobe
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00509E3B00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.8674

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18271234045681480784
10740516 88 10591756627976420325
11135609 127 18337384916914636999
11135609 187 18412265042941748161
11421887 103 18337099163966935956
11476731 99 17391049471183200349
12821665 9 18412822496154909343
14223995 32 18197496432436437792
14251764 30 9151181939382309146
14931854 50 17846506932686261048
15152005 77 11386354972123336073
15803439 3 16702028621061697814
16120349 189 18339081592273704470
20165401 70 8430014457516181593
21095086 4 8935011369208636712
21298829 104 18409731776451253285
21682296 61 10087633806794828591
23522609 53 17344641336189669763
270888 7 18410856594590696458
2748736 6 18410852196554364600
34797466 226 18056482756077128775
393628 179 18059568148776555256
393628 194 18264208182926865116
56633871 153 11097855232970667992
58260988 114 11170728613529957886
58260988 647 9799683818708454023
6327066 14 18340206388373912798
636775 8 8357721603051151224

>  <PUBCHEM_SHAPE_MULTIPOLES>
400.74
27.6
5.65
0.94
13.02
0.89
-0.05
-49.39
-1.61
-7
0.48
0.2
0.14
1.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
733.782

>  <PUBCHEM_SHAPE_VOLUME>
253.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_557-alpha-methyladamantanemethylamine(5071)
 OpenBabel04122607053D

 34 36  0  0  1  0  0  0  0  0999 V2000
    2.8212   -1.2293    0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.0106   -0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    0.0392    1.5192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4046    1.2517   -0.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4191   -1.2678   -0.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4158    0.0255    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    1.2347   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.2777   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    1.2813    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.2255    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -0.0192   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -0.0241   -0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9041    1.2217    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.0647    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.1372   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -2.1693   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.9199    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.8408    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.2427   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    2.1671   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -2.1953   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.3341   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    1.3128    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.1921    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.1194    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -1.2376    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -0.0100   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.0448   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.0428   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.1483   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    1.3029    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    1.1913   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -1.1766    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -2.0458   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  1  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5071

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
12 0.27
33 0.36
34 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
6 2 3 4 6 7 9 rings
6 2 3 5 6 8 10 rings
6 2 4 5 7 8 11 rings
6 3 4 5 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000013CF00000001

>  <PUBCHEM_MMFF94_ENERGY>
31.391

>  <PUBCHEM_FEATURE_SELFOVERLAP>
42.962

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17386835115541658677
12423570 1 17404843874832992519
12491281 212 18339925917839398140
13024252 1 15647052676796659981
144361 1 18338219527385048645
14817 1 13127252706684668273
15557651 10 18119243957041208393
15775835 57 18341901787790193284
16945 1 18127686243489414396
20525323 117 18335982085784352792
20653085 51 18335977558662073581
2748010 2 18335141990207531806
369184 2 18408042913826984184
5084963 1 18198888254229931990
528886 8 18339067250976710109

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
3.39
1.56
1.37
2.63
0.01
-0.23
-0.06
0
-0.13
0.12
-0.62
-0.04
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.267

>  <PUBCHEM_SHAPE_VOLUME>
138.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 556-alpha-Cubebene (442359)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.9025   -0.5410    0.4564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554    0.4360    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9238    0.4999   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907   -2.0160    0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5922   -0.0211   -0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0225   -0.1663    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    1.3754   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.3039   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -1.5242   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    1.0339    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    0.7610    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.6303   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    2.5125   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    2.2615    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.3224   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    1.1516    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.1749   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197   -2.5223    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    0.1664   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -0.9739    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.0864    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -3.3783   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.0534   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -1.8809   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.7506    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.5393    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    0.5678    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -2.5385   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -3.6968   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -2.1401   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    3.0718   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    3.2065   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    2.1487   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.5121   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.8130    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.6595    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.3504   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    0.9845    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.6855    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  2  3  1  6  0  0  0
  2 16  1  0  0  0  0
  3  1  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  1  1  1  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  2  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442359

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 -0.29
13 0.14
16 0.1
17 0.1
2 -0.19
26 0.15
3 -0.06
4 0.09
5 0.09
6 0.23
7 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
6 1 2 3 6 7 10 rings
7 1 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006BFF700000001

>  <PUBCHEM_MMFF94_ENERGY>
39.376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18269560442421925481
10967382 1 18411699850724948665
11680986 33 18340489975957951778
12202030 40 13841360962976341064
12251169 10 18186790387940296960
12491281 212 17972039403489931352
13132413 78 17479464434538267844
13380535 21 18341343261600449819
13380535 76 18410567409810053491
13380536 305 18266469723652108279
13538477 17 18191298475739900185
14181834 199 18129378194305822078
14648413 74 18264219031934496291
14817 1 9857111736160358770
15490181 8 18336546113648133746
15534591 1 17318187365055440492
15775835 57 18115307924335893628
16945 1 18409449176224466891
17134986 127 18336273426169236388
17357990 137 18188486994865074380
17990270 104 18192713349884246259
19837323 101 17976838788819300942
20510252 161 17910682282056087489
20511035 2 18272646801320129415
20559304 39 18411135805739879641
20671657 1 18411987927166633166
21029758 27 17978240352591601318
21524375 3 18336264638560503969
2334 1 17691401236769269353
23402539 116 17696745928136783830
23557571 272 17482556686822854592
2748010 2 17832408818179335436
276578 36 18273221889119641499
305870 269 18341046333125524000
3071541 158 18123757443593441670
53812653 8 17975698612277752958
7364860 26 18271806757272028250
81228 2 17407117029087280874
90525 40 18265899244583827526

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.88
2.91
1.02
3.68
0.7
0.08
-2.48
0.12
-1.06
-0.84
-0.66
-0.19
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.286

>  <PUBCHEM_SHAPE_VOLUME>
177.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 555-Acteoside (5281800)
 OpenBabel04122607053D

 80 83  0  0  1  0  0  0  0  0999 V2000
   -0.0276    1.7422    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -1.3824    0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    2.7962    1.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.8822    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    0.0732    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    2.1930    1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    5.2948    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    5.3208   -1.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    3.7009   -1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -4.0003    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.0859   -1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    0.6752   -2.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -1.8901   -2.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0250   -1.4034    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6043   -2.6723   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    0.7771    0.8582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2613   -0.6135    0.3172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1041    1.0156    0.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0975   -1.6847    1.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4020    2.9093    0.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3249    4.1306   -0.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430   -0.1566    1.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4386    4.0995   -1.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8042    3.8987   -0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7659    2.6805    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8684   -3.0670    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    2.5254    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -0.6893    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.0994   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -0.4073    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.3570   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -0.7993    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.6006   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.1255   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681   -2.0865    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -0.2369   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -2.4490   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -1.8804   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016   -1.5241   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -1.5068    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -2.5186   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993   -1.7713    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7419   -2.7834   -1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918   -2.4097   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    0.8606    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.6160   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.1943   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.7358    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    3.0899    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    4.1907   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.2075    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    3.2945   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    4.8042   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    1.7626   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -3.3784    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -3.0862   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4013    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    2.3877    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    1.6605    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.0350    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    5.3165    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    5.4269   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    2.8807   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -1.7573    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.4112    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -4.8711    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -0.9393    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.6619    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.3556    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -1.6138   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    1.1290   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930   -2.8162    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -3.4554   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -0.9893    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879   -2.8180   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    1.5093   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -2.8150   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3481   -3.2814   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3329   -0.9768    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933   -3.1170   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 21  1  0  0  0  0
  7 61  1  0  0  0  0
  8 23  1  0  0  0  0
  8 62  1  0  0  0  0
  9 24  1  0  0  0  0
  9 63  1  0  0  0  0
 10 26  1  0  0  0  0
 10 66  1  0  0  0  0
 11 29  2  0  0  0  0
 12 36  1  0  0  0  0
 12 76  1  0  0  0  0
 13 39  1  0  0  0  0
 13 77  1  0  0  0  0
 14 42  1  0  0  0  0
 14 79  1  0  0  0  0
 15 44  1  0  0  0  0
 15 80  1  0  0  0  0
 16 17  1  6  0  0  0
 16 45  1  0  0  0  0
 17 19  1  1  0  0  0
 17 46  1  0  0  0  0
 18 16  1  6  0  0  0
 18 47  1  0  0  0  0
 19 26  1  0  0  0  0
 19 48  1  1  0  0  0
 20 21  1  6  0  0  0
 20 49  1  0  0  0  0
 21 23  1  6  0  0  0
 21 50  1  0  0  0  0
 22 18  1  6  0  0  0
 22 51  1  0  0  0  0
 23 24  1  1  0  0  0
 23 52  1  0  0  0  0
 24 25  1  1  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  6  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  2  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 37  2  0  0  0  0
 35 72  1  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 37 73  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 74  1  0  0  0  0
 41 43  2  0  0  0  0
 41 75  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 43 78  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281800

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
39
82
80
37
73
61
53
98
66
96
64
60
77
46
83
35
50
38
41
79
85
88
91
13
22
90
62
47
63
75
76
40
67
5
25
44
58
33
20
52
68
54
17
31
57
99
65
72
74
18
34
97
70
56
32
42
78
89
21
28
81
69
45
48
71
30
24
27
26
49
84
11
10
12
94
51
9
92
36
19
93
23
15
43
59
14
95
100
7
16
86
87
8
55
4
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.56
10 -0.68
11 -0.57
12 -0.53
13 -0.53
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.56
23 0.28
24 0.28
25 0.28
26 0.28
28 0.28
29 0.71
3 -0.56
30 0.14
31 -0.14
32 -0.14
33 -0.18
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 0.03
39 0.08
4 -0.43
40 -0.15
41 -0.15
42 0.08
43 -0.15
44 0.08
5 -0.56
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
66 0.4
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.45
77 0.45
78 0.15
79 0.45
8 -0.68
80 0.45
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 16 17 18 19 22 rings
6 3 20 21 23 24 25 rings
6 32 34 35 36 37 39 rings
6 38 40 41 42 43 44 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
180

>  <PUBCHEM_CONFORMER_ID>
0050980800000001

>  <PUBCHEM_MMFF94_ENERGY>
123.422

>  <PUBCHEM_FEATURE_SELFOVERLAP>
116.859

>  <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18413388748152093995
11331351 85 17774716567023447937
13617811 41 18335417989776445782
13782708 43 17632568345621177282
14040222 275 18337676428781376234
14295346 376 18271817761200364998
14400156 266 18341894078925374997
14918310 93 17489311867252390126
15198563 99 18335410241165165453
15400415 2 17329692233479704745
16989713 51 18410291368109578941
16991971 28 18338799017511397107
21792938 79 15502388819470618709
21792965 169 18186812353384568246
21927370 108 18408044018435354859
23576562 1 18260831492692807548
25269216 80 18411420592995939414
3552219 110 17822014198754523725
44880168 125 17489013950718597558

>  <PUBCHEM_SHAPE_MULTIPOLES>
817.46
26.18
6.09
2.12
6.51
9.23
-0.69
-31.5
-8.29
-7.93
-1.71
3.24
-0.14
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1733.013

>  <PUBCHEM_SHAPE_VOLUME>
450.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 554-acropyrone (102367304)
 OpenBabel04122607053D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.4800   -1.4604    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    2.0206   -0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -2.5102    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    1.3631    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -0.3532   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.2969   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.2636    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    0.8183   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    0.8130   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -0.4206   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.4972    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.3693    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -1.5143   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.4002    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.8847    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.3859    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.7077   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -0.5587    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    0.5485   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -1.1854   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -2.4204   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.2133   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -1.7691   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.1480    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    3.8126    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    2.4505    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    3.1394    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    1.4051    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102367304

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
14
12
7
15
6
8
3
5
10
13
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.14
11 0.71
12 0.14
13 0.14
14 -0.14
15 0.28
16 0.71
17 0.15
2 -0.36
24 0.15
28 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.08
7 -0.12
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
6 1 6 7 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
061A004800000001

>  <PUBCHEM_MMFF94_ENERGY>
51.1031

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967541168128773825
10465860 228 18410016541430746216
10980938 120 18409168805096516925
11471102 20 18333447638483618502
12236239 1 18272928319715589215
12251169 10 18411416193957716175
13140716 1 18189329242383723306
14178342 30 18044091491052504490
15279307 12 18341046419051640127
15342168 16 17824548710211132325
15375462 189 18262230032806656474
15442244 35 18266178318705468145
15501101 241 18040436564130623940
15669948 3 17774717688310462823
15775835 57 18341618173613931197
16945 1 18261379053851343838
17844478 74 17313103012555157767
18186145 218 18336824298832720988
201361 129 18411140272342122616
20233049 118 17489586731835964616
20559304 39 18410576150089456832
20645477 70 18410291419506632079
20671657 1 18412265059942060908
20871998 22 18121780522114370998
21041028 32 18047184155701066962
21524375 3 18268994369868998396
21665062 11 18338809909237022129
2255824 54 18334577979608145876
22854114 111 18409169934641481537
23402539 116 17131826534984625293
23419403 2 13561235078622509378
23557571 272 16558463205335688242
23558518 356 17901104445452979850
23598291 2 18271800276160994085
2748010 2 17899137397707479742
474 4 18263078992916544620
5104073 3 18336269032876297617
633830 44 18267871751538729420
7364860 26 18412825789777061998
7615 1 18200857561465658239
77492 1 18272645753748633167
7832392 63 18343017791907594238
84936 182 18128251392645985448
88987 49 16916774236596992927
9981440 41 17477190000727403688

>  <PUBCHEM_SHAPE_MULTIPOLES>
299.93
7.62
2.32
0.91
6.25
0.65
0.06
1.61
-1.29
-2.18
-0.3
0.32
-0.07
-1.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
621.672

>  <PUBCHEM_SHAPE_VOLUME>
171

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 553-Acorenone (12480741)
 OpenBabel04122607053D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -2.5323   -0.0485   -1.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2067    0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8673   -0.0991    0.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1865   -1.7057    0.7469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3295   -1.4022   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -2.4376   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.1028   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7588    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.1240   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -2.3990    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.2153   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.9710    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.4113    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    1.0699   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    0.7192    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.9266    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.1185    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -1.7831    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.7241   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.2960   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -2.8368   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -3.2849    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.6694   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0600   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    1.7549    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.3405    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.1473   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -1.9186    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -2.4246   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -3.4391    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.3623    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    2.3983    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    3.2549   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    2.6718   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    1.0002    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    1.9718   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.2178   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    1.6495   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.3070    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988   -0.0176    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  6  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  2  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12480741

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.49
12 -0.29
15 -0.12
16 0.14
31 0.15
7 0.06
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 9 13 14 hydrophobe
5 2 3 4 5 6 rings
6 2 7 8 11 12 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00BE70E500000001

>  <PUBCHEM_MMFF94_ENERGY>
49.6046

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 16301159858032682149
12119455 92 17894344484176069160
12138202 97 18114455772928160782
12173636 292 18194974168939803764
12326174 3 18042116562332426610
12423570 1 10953725677933722834
12808571 1 18201440259520437743
13024252 1 14129887227814307834
13380535 76 18410296925796987186
13538477 17 17632004269958933269
14614273 12 18117844523573219434
14787075 74 18198911490641326547
14817 1 15549904051467145323
15775835 57 18040999570124464992
16945 1 18336538313982164966
17357779 13 17832415776470246127
1813 80 17624702254315202886
18186145 218 18410290281102570892
18219364 16 18187366545018444996
19422 9 18059858299343713403
19786989 88 18187361021495083054
20510252 161 17907867554143547632
20645476 183 18060416911269552277
21041028 32 18051131389296325032
21501502 16 18335416915364845274
21524375 3 18261671571020030946
21639500 275 18408597050470753332
22112679 90 17560225917219316385
23402539 116 18201998850541262380
23419403 2 13918530504399236355
23559900 14 18269848661505119412
23598291 2 17770515143977998257
25 1 18409731755250463244
2748010 2 18266753561198116986
3286 77 17896886452138605731
350125 39 17975428119965149208
4340502 62 18337121120281234289
474 4 18412263951872517400
528886 8 18410292527592233592
63268167 104 18341613664030119608
77492 1 17916862413572183469
81228 2 17467349362730743586
8272917 22 18196382407749697345
9981440 41 17054123176646005512

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.14
2.38
1.27
0.29
1.07
-0.25
-2.6
-0.87
-1.1
0.43
0.81
-0.1
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
665.336

>  <PUBCHEM_SHAPE_VOLUME>
187.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_552-alpha-Copaene(19725)
 OpenBabel04122607053D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.9008   -1.2223    0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3166    0.4089   -0.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7136   -0.4736   -1.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7001    0.2155    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6839   -0.2816   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2144   -2.2367    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.5130    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.2897   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.0836    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.8886    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.6993    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.1023   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    1.8510    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    1.9375   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.0279    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    1.4179   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885   -1.0727   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    0.2447    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -0.6132   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.8377    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.9341   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -2.2145    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.2053    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.9594   -2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.4060   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -2.7723   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.2673    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -2.2288    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.0385    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    1.7024   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    2.5367    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    2.4431    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.1681    2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.6726   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.5186   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.6193   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.3957   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.7515    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -0.7713    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  1  1  6  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  2  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19725

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
13 0.14
30 0.15
4 0.12
8 0.14
9 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00004D0D00000001

>  <PUBCHEM_MMFF94_ENERGY>
44.8702

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.752

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 16516248581679398651
12423570 1 8595644613850246806
12491281 212 17750535007793510484
12932764 1 18343586226877124597
13024252 1 12689811623416855992
13132413 78 17834673799405881548
13134695 92 17841412748985024188
13380535 21 18335435589745342339
13464514 151 18131080294414565752
13538477 17 17387135466836422731
13571099 52 18058722640923190136
13764800 53 18189349016302247883
13839132 238 18340490087647635292
13898156 1 17171234328666876126
14344429 50 18272653398484393246
14817 1 17762052551177195422
15490181 7 18128532867669902166
15775835 57 18412270536252041205
15852999 172 17825634941842077135
16945 1 18119810463095519494
18186145 218 18272941492390874393
19786989 88 17418369212253345029
20511035 2 18334579031464222214
21296965 12 17413579889815916312
21501502 16 18410571816304236647
21524375 3 17629179783358886360
21947302 44 17917432059416744160
22854114 111 18410296874299369705
22892500 29 18123727786960580437
230 275 18408321081710733429
23211744 41 17771344459397506634
23402539 116 17838881978361515831
23419403 2 17250573648907970690
23526113 38 17916049913366370662
25 1 18059305308897465384
2748010 2 18334579027432700319
276578 36 18335431165976207923
298252 57 17388572494543427300
305870 269 18336815438198975608
3286 77 18340483357723948223
5084963 1 17968101850466134663
528886 8 17968111827575027774
5337951 7 18272378554974091454
53812653 166 18340494446976052720
549884 4 18059584559212946529
7364860 26 18270400486221755678
81228 2 17906457984437306083

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.85
2.15
1.33
4.06
0.44
-0.1
-1.89
0.46
-0.43
0.51
-0.95
-0.46
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.642

>  <PUBCHEM_SHAPE_VOLUME>
175.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 551-Acetic Acid,1,7,7- trimethyl-bicyclo [2.2.1]hept-2-ylester (6448)
 OpenBabel04122607053D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.6591    0.5736   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.3336   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.6872   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104   -0.3863   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.9076    1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4959   -0.1774   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8111    1.4649    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -1.2555    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.3565    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.6020   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.4403   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.1607    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.1313   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.7871    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.7368    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -0.6270   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    1.9857    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    2.2221    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -2.2543    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.2538    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.5568    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    0.2773    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    2.1740   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.0333   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    2.3184   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -2.2380   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.9279   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.9875   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    0.9454    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.6450    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    0.5820   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    1.5512   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.2480    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    0.2129    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  8  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6448

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
4
5
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000193000000001

>  <PUBCHEM_MMFF94_ENERGY>
59.0842

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17822303335599494981
12326174 3 15213282102586725962
12423570 1 11516423482963699356
12500047 106 17989199339904660727
12725867 57 17489306347807424488
12932764 1 16732977648516282319
13024252 1 16089597191183842286
13134695 92 16343414012410117912
13380536 305 17822303404276708597
13571099 22 17274825709973084247
15775835 57 18259701190443407611
16945 1 18272098192647007552
20233049 118 18270962328337404369
21524375 3 17319019729190047268
22892500 29 17131536272288627273
23402539 116 18260541217422039110
23419403 2 17697569145035216730
23559900 14 18273217491748408870
2748010 2 17607223399266182478
3060560 45 17967809449129858303
5084963 1 18408884070429409205
528886 8 18113338617558681146
5337951 7 18060414746368554098
68250623 7 17390237266774785706

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.77
1.51
1.43
4.82
0.13
-0.25
-0.09
0.38
-0.18
0.29
-0.83
0.14
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.817

>  <PUBCHEM_SHAPE_VOLUME>
162.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 550-Acetic acid, hexyl ester (8908)
 OpenBabel04122607053D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.0788    0.5207    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -1.2843   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.4146    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    0.3756    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.4724    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -0.5119    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -0.3568   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    0.3158   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.0795   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.9626    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -1.0818   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -1.0556    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    1.0577    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.0015   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    1.1307    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.1361   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.2216   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -1.0987    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.0032    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -0.9804   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680   -0.3364   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    1.0187    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    0.8870   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    1.5677    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    1.5903   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633    0.4735   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8908

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
142
202
6
16
20
96
89
178
74
104
99
168
3
201
40
144
143
189
185
29
192
113
181
145
90
204
115
117
167
130
200
25
67
170
2
47
80
69
4
36
187
84
82
184
205
26
71
166
134
155
78
199
88
64
196
51
105
45
19
136
38
27
208
14
63
169
125
92
81
34
180
210
18
171
179
85
195
52
148
188
183
43
5
79
120
50
97
49
116
174
62
163
176
102
182
112
162
76
190
141
160
93
23
37
7
33
21
209
177
122
61
193
39
57
24
207
30
87
121
161
203
138
10
137
172
58
28
95
191
53
111
165
77
156
114
164
98
133
68
128
17
35
127
54
12
194
149
147
154
103
110
159
175
9
11
206
100
118
66
60
157
129
72
135
119
106
70
48
83
158
197
198
32
126
173
107
59
15
31
139
123
41
44
65
140
13
152
94
131
153
109
151
108
22
75
150
55
46
186
8
132
91
146
86
124
56
73
101

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
7 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000022CC00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.6226

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411700997512884673
14123238 8 17917711314195848037
14325111 11 18410856551339998826
15242433 33 18342739632455920558
17834072 33 18201154459627685141
17834076 25 18344147007587283076
18342897 14 18201721760388440433
190213 19 17821731636866133217
20279233 1 17748832920939044338
20645477 70 18340206289415877654
20719005 15 18410855455849018755
22485316 2 18410853278548746887
23402539 116 18131062732625322509
23402655 69 18342737412200317669
366044 4 18333449855003598755
42788 4 18410292514870673389
449060 50 18334857255382408796
522135 26 18341895182246400198

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
11.16
0.95
0.6
4.82
0.08
0
-0.94
-0.11
-0.66
0
0.06
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.502

>  <PUBCHEM_SHAPE_VOLUME>
125.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 549-Acetic acid, dodecyl ester (8205)
 OpenBabel04122607053D

 44 43  0  0  0  0  0  0  0  0999 V2000
    5.8033   -0.5132   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199    1.3113    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -0.4668    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.3646    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.3852    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.4279    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.4465    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395    0.4541    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.4047    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468   -0.3450    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.4753   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    0.5313   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    0.3480   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3656   -0.3051   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244    0.1037   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1160   -0.9230   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.1175   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -1.1241    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    1.0622    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    0.9819   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.0275    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.0509   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -1.1479   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -1.0119    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -1.0986   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.1029    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    1.1401    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    1.0750   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.0403    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    1.0696   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325   -1.0432   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986   -0.9543    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.1633    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -1.1103   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0816    1.0993   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1027    1.2579    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    1.0034   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.9668    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4239   -0.8575    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2475    0.3391   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4031   -1.0253   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434   -1.5573    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873   -0.4202   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.5235   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8205

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
13
89
30
4
65
47
46
64
23
2
90
43
24
105
58
3
88
15
69
60
100
44
93
79
35
95
96
91
29
28
87
75
16
97
34
63
92
8
14
72
77
17
20
25
102
48
103
33
32
9
70
67
52
86
39
26
53
6
101
54
76
57
18
40
31
12
41
82
5
55
56
81
27
99
73
68
66
36
50
21
7
51
10
45
85
37
19
94
83
84
49
59
42
62
11
71
38
74
61
80
78
104
98

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.66
16 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000200D00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.5499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131073753780299619
14123256 10 18410855455838469251
14251764 18 17275108314515553363
14251764 46 18410856563940051110
155225 1 18337673118564734652
16120349 18 18335700585080478372
17834076 25 18410575084663078914
18006028 8 17632858624811515673
20621476 8 18040714757689133663
21150785 3 17418093217644230975
21315763 28 18413108351037990400
22224240 67 17313103063989478131
232437 2 18410856560041079991
23521765 1 18341894090844607075
28498 318 18408885114138299134
33684 2 18410855451649113979
4325135 7 18411699885475018933
67123 10 18410856572524691461
8209 1 18410575084663078919

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.42
0.89
0.61
11.15
0.06
0
-0.67
0.57
-0.76
0
0.08
-0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.048

>  <PUBCHEM_SHAPE_VOLUME>
203.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 548-Acetic acid, chloro- (300)
 OpenBabel04122607053D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1127   -0.0728   -0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    0.5710   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -1.2930    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.8683    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.0735    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.5017   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.4721    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.0559   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
300

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.65
3 -0.57
4 0.35
5 0.66
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 2 3 5 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000012C00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.1072

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222964663834091840
16714656 1 18334861584672461364
20096714 4 18408604768505885112
21015797 1 9004474106671343857
21040471 1 18410575054693370304
5460574 1 9223231845027850564
5943 1 13073928114771608811

>  <PUBCHEM_SHAPE_MULTIPOLES>
93.03
2.29
1.07
0.59
0.72
0.18
0
-0.14
0.02
-0.13
0
0.07
-0.01
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
158.321

>  <PUBCHEM_SHAPE_VOLUME>
63.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 547_ (540542)
 OpenBabel04122607053D

 46 47  0  0  1  0  0  0  0  0999 V2000
   -3.4214   -0.7740    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    1.3040    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    0.8272   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -1.1681   -0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6313    0.3266   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.7590    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.4055    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.0429    0.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0853    0.6119   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -1.4605    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.5036   -0.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3190    1.2886   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.9626    0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4293   -1.9248   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.3196    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.7686   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.1694    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -0.1655   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -0.0332   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -0.4274    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.8455    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -1.3524    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -1.2222    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.4566    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    0.5401    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    0.1780   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.6797   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -1.8320    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -2.0311   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.7118   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.6368   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.8992   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.9814   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -1.5011   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.0594   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    3.3401    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    3.0910   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    1.1283    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.6924    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    1.3291    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    2.1520    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0439   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.7805   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.2409    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -1.4819    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593    0.1729    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  1  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  1  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
540542

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
29
107
96
43
140
145
108
143
105
99
136
115
41
62
73
146
36
63
152
69
141
59
123
139
67
104
23
111
78
148
103
84
10
22
131
72
6
31
150
119
127
44
79
51
68
147
64
25
118
154
132
30
90
8
49
95
83
112
53
122
135
151
11
65
137
76
91
27
81
33
74
117
12
34
110
40
92
56
66
149
87
28
94
86
18
101
125
14
42
126
142
52
153
57
26
13
89
47
5
85
134
155
16
97
50
60
120
35
45
75
48
19
32
100
37
39
114
71
129
15
98
144
82
124
3
128
4
133
130
17
121
55
88
113
77
21
138
24
9
2
106
38
58
46
93
20
7
109
61
70
102
54
116

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
11 0.28
12 -0.28
13 0.42
15 -0.28
16 0.14
17 0.14
18 -0.3
19 0.66
2 -0.68
20 0.06
3 -0.57
38 0.4
4 0.14
42 0.15
43 0.15
5 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 8 9 10 rings
6 4 5 7 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00083F7E00000001

>  <PUBCHEM_MMFF94_ENERGY>
46.4562

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17894625954873851210
10498660 4 18336825291133891228
10906281 52 18264509346270465081
1100329 8 18265614475303877848
11132069 177 18410575106533580256
11401426 45 18410289233415367597
11578080 2 16735225981927759838
11646440 116 18340779216609638705
11680986 33 18122345949799464776
12011746 2 18411421708869680708
12236239 1 17988926673926810523
12293681 4 15574721278947423709
12592029 89 17894910728548579506
12916748 109 17988927769106560928
12969540 114 18271225193019906988
13140716 1 18194688300559228329
13533116 47 18113893815487063146
13862211 1 18408317808861296655
14787075 74 17967533514296852178
14790565 3 18336835267995182524
14955137 171 18130237063569439051
15048467 5 16845576430507943913
15196674 1 18262797363431319883
1601671 61 18412825789302334197
16945 1 18187374211809127964
18186145 218 11455881434732796216
18769570 83 16226319314382239821
18785283 64 17897455118947011109
200 152 18412823582074220425
20510252 161 18343019943797330416
21029758 11 18413669127717029881
21267235 1 18335711532672150963
23402539 116 18272645779112307191
23419403 2 16042447078240359758
23557571 272 18337680715132253756
23559900 14 17903903470769913418
296302 2 16660368064701217182
34934 24 18408877460285200362
350125 39 18190173495763264954
3545911 37 18407763637895030858
4072396 5 18188196650617107578
4340502 62 16805321097785737602
5104073 3 18189613852364846169
5283173 99 17678166105973503149
537710 114 18334297569387835028
59755656 215 18335988580218458046
69090 78 18060698416405998854
7495541 125 17677624218939997401

>  <PUBCHEM_SHAPE_MULTIPOLES>
393.98
10.14
2.02
1.08
2.33
0.46
0.07
0.98
-0.68
-0.26
0.05
-0.36
-0.12
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
811.735

>  <PUBCHEM_SHAPE_VOLUME>
224.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 546-Acetic acid (176)
 OpenBabel04122607053D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.3035    1.2890   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.8878   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.3516   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -0.0496    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.0570   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.0676    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -1.4356    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.5081   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
176

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.06
4 0.66
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 1 2 4 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000000B000000001

>  <PUBCHEM_MMFF94_ENERGY>
1.2463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222965763108524674
20096714 4 17761776156988475192
21015797 1 9727630600825169738
5943 1 8496689065323825414

>  <PUBCHEM_SHAPE_MULTIPOLES>
70.58
1.33
1.11
0.56
0.54
0.16
0
-0.15
0
-0.36
0
0.04
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
121.512

>  <PUBCHEM_SHAPE_VOLUME>
47.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_545-2-chloro-4-nitroacetanilide(140220)
 OpenBabel04122607053D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -5.2323   -0.1206   -1.0309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.4314    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    0.7435   -0.1791 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0316   -1.4189   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    0.7292    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -0.2333   -0.1136 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5197    0.4896    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    1.5597    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.8200    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.0106   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.3202   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -1.0595    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.2080    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.4388    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.5854    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.6993    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    2.1782   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -2.0924    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.7121    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.5299    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    0.1245    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
140220

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.13
11 -0.15
12 -0.15
13 0.57
14 0.35
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
3 -0.52
4 -0.52
5 -0.55
6 0.91
7 0.12
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000223BC00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.9355

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343588434205438922
11062470 55 16805324392210113409
11132069 177 18409728478026788802
11401426 45 18408882957758670424
11471102 20 18409728465068046740
11806522 49 18342175583175318701
12032990 46 18411145714403231818
124424 183 18333452045294079019
12500047 106 17022901281085719211
13690532 89 18413107242793730319
13760787 5 18335149677977529692
13862211 1 18411696548190984342
14251717 144 18412544305741152191
14325111 11 18410578421889779672
14911166 2 18335699447135106151
14993402 34 18343867727138342254
17834072 33 17989201581750962637
18186145 218 17676482882672818553
200 152 18060134349898067949
20201158 50 18409451375548474403
20279233 1 18408047312163782051
20645477 70 18411136905072263278
21119208 17 18334575746188183007
21267235 1 18339654359889374427
221490 88 18120097436047152619
22485316 2 18409166623237293290
23402539 116 17988921146536346965
23402655 69 18339916027299777533
23559900 14 18335423482865225922
2871803 45 18261672584331658390
4047638 21 8142079871350399046
4072396 5 18189035565162318746
8809292 202 18187935014152645459

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.41
9.25
1.39
0.71
4.55
0.02
0.08
-1.04
1.76
-0.64
-0.04
0.55
0
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
534.99

>  <PUBCHEM_SHAPE_VOLUME>
153

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_544-alpha-Calacorene(528708)
 OpenBabel04122607053D

 35 36  0  0  1  0  0  0  0  0999 V2000
    1.1918    0.8081   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7729    1.4649    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.2947   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    0.2626   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0798    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -1.5969   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -1.9764    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.9764    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.5809    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.1177   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -1.5237    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.6537   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -3.2974    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.6643    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    1.5689   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.5627   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.7367    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -0.0055   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.4918   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -2.2556   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    2.5334   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.6539    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    1.1703    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    3.2791    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    3.1705    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.2088    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    2.1454   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -2.5464    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -3.8094    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -3.9656    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -3.1615    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.0400    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    2.1344    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    2.2744   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    1.0120   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  6  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528708

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.14
13 0.14
14 -0.15
15 0.14
20 0.15
27 0.15
28 0.15
3 0.14
32 0.15
4 -0.14
5 0.03
6 -0.29
7 -0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
6 1 3 4 5 6 7 rings
6 4 5 10 11 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008114400000003

>  <PUBCHEM_MMFF94_ENERGY>
43.45

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410856568604614957
10967382 1 18265615381589391461
12716301 132 18192151714396572024
13140716 1 18409170995455998091
13380535 76 18196932390774689830
13464514 151 18343306929016770840
14617773 55 17404865851938033514
14761567 1 18192448375902855135
14790565 3 13153467554851684314
14817 1 12706269886355274792
15001771 113 17400085171259790422
15219456 202 18341054098331488549
15279308 132 18337117864311031630
15490181 7 18339643450920433935
15852999 172 17678989769147452199
16945 1 18116440232396894711
20510252 161 18053105304757633897
20511035 2 18334867120748435383
20645477 70 18272928281271815645
20871998 184 17260755564593974702
21029758 11 17833539103316547367
21501502 16 18411410730901727431
21524375 3 18198338665919768430
22112679 90 17406563506497033098
22344851 341 18410011035224572738
2334 1 18337960102696686599
23402539 116 17693367150453635879
23419403 2 15471674280250802587
23526113 38 17625301784757765908
23559900 14 18341063939219759814
25 1 18343308084426121180
2748010 2 18335431208963031631
2803657 2 17766857034322002777
305870 269 18335975445574885786
5255222 1 18261673649736645277
53812653 166 18409732828707314236
63268167 104 18192159187476084531
7364860 26 18340201882394056559
7471813 234 17623537910414303133
81228 2 17473540734034029907

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.47
3.21
0.95
2.66
1.24
-0.02
-2.41
-0.28
-1.42
1.13
-0.36
-0.07
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.292

>  <PUBCHEM_SHAPE_VOLUME>
170.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 543-Abietatriene (6432211)
 OpenBabel04122607053D

 50 52  0  0  1  0  0  0  0  0999 V2000
   -1.8563    0.6231    0.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1518   -0.6830   -0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4234    0.5980    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -1.8892    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.6947    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    1.8543   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -1.9626    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.5330   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    2.0242   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.9540   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.7334   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    1.7851    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.7421   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -1.6647   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.8514   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -0.2819    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -1.5403    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -0.1445    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.5962    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    0.5401   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    0.7195    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -1.8374    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -2.8385    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.7894    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -0.6283    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    2.7751   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    1.7704   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -2.1605   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -2.8158    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    2.5203    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    2.6932   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.1449   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -1.8610   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.1196   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    0.8776   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -0.1511   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    1.5971   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    1.6996    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    2.7495    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    1.8152    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -2.6693   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    1.8425    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -2.4405    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.1470    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    1.6395    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493    0.5953    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    0.1095    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.0130   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    0.5383   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    1.5811   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  6  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432211

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
13 -0.14
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 0.14
2 0.14
41 0.15
42 0.15
43 0.15
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 18 19 20 hydrophobe
3 3 11 12 hydrophobe
6 1 2 3 4 5 7 rings
6 1 2 6 8 9 13 rings
6 8 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006225D300000001

>  <PUBCHEM_MMFF94_ENERGY>
71.4286

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201430372379180537
10906281 52 18269005198004005413
10967382 1 18336829671826271307
11089746 13 17632285762405501194
11132069 177 18408041797003650906
12011746 2 18411134723708528693
12236239 1 17846772984540789629
12251169 10 18411145744578655875
12390115 104 18057056704656084353
12403814 3 17022618676121075063
12553582 1 18408602569741274428
12633257 1 18187086152252180273
13140716 1 18337955713266860713
13214271 11 18411134749066979623
13221675 6 18410291393720646430
13224815 77 18407758140711016078
13675066 3 18202284731958967018
14341114 328 18041001743567697744
14787075 74 18041568039126562682
14790565 3 18265345065481749492
15163728 17 14978569278639674481
15196674 1 18409451353836332466
15209289 33 17967534609597908970
15209294 21 18059581226461022953
15309172 13 17560804312059919583
15375358 24 18410853244062349518
15788980 27 16588021299395250088
1601671 61 18410863157353303468
16945 1 18336555919385329885
17804303 29 18411986900585306664
1813 80 16950292796919438486
19784866 170 18410018710526309262
200 152 18130496505585428639
20510252 161 18198340658711267249
21033648 29 17346590872319503083
21267235 1 18336840778580251723
21421861 104 17751074709300254514
21637258 2 15213595537021923281
23366157 5 17534625107843954340
23402539 116 9223229611512910184
23557571 272 18270696341023156742
23559900 14 18337397024591001030
2748010 2 18265893747120712141
296302 2 18411421670241335635
34934 24 18335696105349953915
350125 39 18336273456708500889
3545911 37 18411422799596389810
5104073 3 18411137987599058530
59755656 520 15123517999645314767
90127 26 17561086903986538144
9709674 26 18341051796361010318

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.59
9.69
2.05
1.18
8.25
0.08
0.13
-1.5
-1.85
-1.35
-0.12
-0.15
-0.05
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
866.659

>  <PUBCHEM_SHAPE_VOLUME>
229.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 542-9-Tetradecenal (5283368)
 OpenBabel04122607053D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -7.0029    1.9968    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.2689    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -1.2653   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.6400   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.8397    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    0.3688    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -1.8178   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -0.0440   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -1.3820    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -0.6579    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.7458   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -1.0854   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    1.2590    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711    0.9493   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.6814   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -0.1974    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.7278   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -2.2615    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.3374   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -0.7265   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -1.6301    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -0.7815    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    0.1668    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.4547    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    1.3612   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -2.8152    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.9093   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855   -1.0130   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -0.1345   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -1.3176    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.6780    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -1.3750   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.4458   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    0.7519   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.1593   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    1.2191    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    0.5938   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743    0.6744   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    3.3796    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    2.7556   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    2.9944    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283368

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
67
128
62
20
163
60
130
176
50
173
40
31
182
87
12
99
63
14
167
66
25
96
46
175
147
93
141
100
54
78
8
58
80
7
156
85
27
151
19
125
32
51
133
35
114
111
21
120
11
64
16
108
13
124
88
74
149
33
148
180
6
115
139
37
116
164
28
42
9
18
38
22
121
169
113
49
161
104
82
57
183
109
68
135
131
123
3
48
106
178
132
105
172
126
47
17
91
144
76
170
165
23
174
159
138
150
102
26
110
41
36
117
72
89
145
84
143
166
45
2
92
160
94
155
61
177
103
69
127
29
39
134
30
154
97
137
181
86
15
98
129
71
157
77
146
24
70
56
5
171
168
90
179
52
81
65
153
95
4
122
83
10
152
75
107
142
119
59
140
79
34
44
73
55
101
118
158
112
53
136
162

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
12 -0.29
14 0.45
30 0.15
35 0.15
38 0.06
7 0.14
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 15 hydrophobe
4 10 11 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00509E2800000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.8019

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 18334296461323384206
125118 31 18410292480173727880
12714333 28 18412544305709672490
13533116 47 17096080273862936210
13668630 136 11959723868133367861
13685833 64 9223235148248026406
13862211 1 8934999282700907419
13955234 65 17677886834426168810
14251757 52 18408319977819859480
14598715 104 17604414237811217493
15048467 5 18410572877255818503
155225 6 17679878269502208948
15690457 1 7853569093874467817
1768 4 18410864286856051137
20281389 69 18114178601366028598
20526848 3 18410857672273852012
20621476 66 18342177756814028807
20735858 18 14273454773173961234
21095086 4 11820364038448531088
21095123 293 17988373551423851977
21130983 4 18410012122178313555
21130990 3 11098115745083341456
21150785 3 17704351091484564719
21267235 1 8790893995141671970
21298829 104 18409732889196254300
22224240 67 17458344139498965227
270888 7 18265614459121157516
3014063 24 9295293837376105168
33532 11 9439406826291756836
3472631 163 18271247222503293062
351380 3 9655587296881959396
445580 126 18408876344363629224
465052 167 8358260350246180610
5104073 3 15141543465604919050
5312510 48 18270679882962056440
59682541 35 17821453465452697881
59682541 52 16056884650262604528
6438161 24 12175627248687293524

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
23.49
2.16
0.7
8.26
1.06
0
20.12
0.75
-2.75
-0.04
0.03
-0.01
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.497

>  <PUBCHEM_SHAPE_VOLUME>
193.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 541-9-Tetradecen-1-01,acetate; (E)- (5363249)
 OpenBabel04122607053D

 48 47  0  0  0  0  0  0  0  0999 V2000
    6.9655   -0.3497   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060    1.4921    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.0558    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.6692    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -0.8024    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    0.2187    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.0074    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -0.4881   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.8671    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    0.4081    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.0906    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988    0.8345   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291   -0.0604   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    0.0621   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1193    0.7178   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3432   -0.1757   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    0.3200   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789   -0.5983   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.8921   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.5013    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -1.0577   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.5372    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -1.6128    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -1.2749   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.1088   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.5710    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.8008   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.4726    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -0.8952   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -1.3582    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.3564   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -1.6701    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.7771    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    1.2616   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.3552    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    1.2919    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6385    1.6549   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7662   -0.9052    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -0.4829   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -0.3828   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2037    1.5460   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    1.1556    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -0.6071   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3050   -0.9952    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2540    0.4014   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187   -1.4394    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2263   -0.0545   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405   -0.9527   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363249

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
34
18
47
48
8
6
39
46
52
35
25
54
28
9
45
23
50
31
10
26
30
36
53
32
20
5
24
60
37
21
16
3
55
59
15
40
58
17
11
51
29
7
43
42
22
56
33
49
19
14
38
44
4
13
2
27
41
57

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
11 -0.29
12 0.14
14 -0.29
17 0.66
18 0.06
2 -0.57
35 0.15
40 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 2 acceptor
4 12 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D63100000001

>  <PUBCHEM_MMFF94_ENERGY>
2.4299

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12396301456647331905
11315181 36 17988929993942013443
11638347 137 7853580115056019936
14123256 10 15482671277829200773
14251764 18 16225761921752073291
14251764 46 18407760335481580271
14344974 52 18337951290262389721
15510794 2 18186806867825322523
155225 1 18114180839107605197
15690457 1 10735873967381880873
21095086 128 10735880568962879860
21150785 3 17346598568948233015
21267235 1 10519987067050208146
21362267 2 18338220665547504204
21362267 313 15936955333030906425
22224240 67 14201399395608203104
232437 2 18342739606707287222
23521765 1 18342175565837213507
23581129 1 18409449184756242791
246663 6 12175622884203870215
33684 2 16128656344895369231
4325135 7 15052014563314431341
5283156 175 11959731577240903170
59521270 166 14189581806795890273
59682541 35 11025803097646359764
67123 10 18411136939901058167
8209 1 18272369771866126419

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
38.57
0.93
0.69
4.88
0.1
0
6.42
6.52
-0.54
-0.02
0.08
-0.02
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.801

>  <PUBCHEM_SHAPE_VOLUME>
227.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 540 (590981)
 OpenBabel04122607053D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.6849    1.8014    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.5250    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.3904   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209   -0.3085   -1.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0227   -0.3023    1.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5416   -0.0020   -1.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5404    0.0038    1.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2318   -0.7377    0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2630   -1.7967   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.7919    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    1.4568   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.4605    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    0.1473    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0583   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.3642    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.1021    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -0.0473   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.0196    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.2724   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -0.2608    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.8188   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -2.2172   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.4538   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -2.3585    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -2.4195    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    1.6993   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    2.2029   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    2.2045    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.7092    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.1227   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.7808   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -0.0768   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.9848   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.6132    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    2.2556   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    1.1579    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -2.0633    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -1.0778    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -1.0718    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.8900    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 40  1  0  0  0  0
  3  1  1  6  0  0  0
  3 13  1  0  0  0  0
  4  3  1  1  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  3  1  6  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  4  1  1  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  6  1  6  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
590981

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
3 0.28
30 0.4
40 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
10 3 4 5 6 7 8 9 10 11 12 rings
4 13 14 15 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009048500000003

>  <PUBCHEM_MMFF94_ENERGY>
141.9654

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18272374178281091093
10863032 1 18261384503927277125
10948715 1 18201438137601040673
12423570 1 17392743079359791757
12491281 212 18267313040322305512
12808571 1 17560816423677530209
13024252 1 16733532944215457360
13172582 1 18342734126539715126
13571099 52 18114452362581676965
144361 1 17058362579321835789
15309172 13 18260556644559496426
15557651 10 18260561021083633316
15775835 57 18408603673347168972
16945 1 17968666024131703600
18186145 218 18272937111154986800
20525323 117 18343298137534733337
20653085 51 17845948358998526384
21501502 16 18042124263013563683
22802520 49 17773045163225128452
23402539 116 18200578315323708060
23419403 2 16681153528886680335
2748010 2 18410570661068550588
296302 2 15430043192204208391
3286 77 18334850602388389818
369184 2 18409442596339740312
5084963 1 17676482835027290582
528886 8 17987805102840613110
63268167 104 18412819175274406992

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.26
1.72
1.31
0.26
0.03
-0.14
0.58
0.01
0.12
0.14
0.15
-0.09
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
692.891

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 539-9-oximino-2,7-diethoxy fluorene(547102)
 OpenBabel04122607053D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.8399   -0.4186    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.2896   -0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    3.0612    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    2.5469    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.9848    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.8756   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.3037    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.4834   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    1.2628    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.5355    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.9107   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -2.0915    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -1.8481   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.5832    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0733   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -1.8828    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -1.4380   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999    0.7739   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.6207    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142    0.4896   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    0.1590    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    1.5513    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    1.9258   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -3.1001   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -2.9040   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -2.7419    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -2.2161   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    1.5525    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    1.1287   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.1775    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -1.3221   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795    1.3880   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220   -0.2969   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4251    0.1296    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996   -0.5108    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.7386   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    0.8751    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    4.0178    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
547102

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
7
1
19
6
8
13
12
16
14
18
5
3
4
11
9
15
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.34
38 0.4
4 -0.51
7 0.09
8 0.09
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 acceptor
5 5 6 7 8 9 rings
6 5 7 10 12 14 16 rings
6 6 8 11 13 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0008591E00000002

>  <PUBCHEM_MMFF94_ENERGY>
90.4473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.69

>  <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18267888153617619734
10967382 1 18411142419825887543
11089746 13 17561080319453370761
11401426 45 18413390942621671991
11471102 20 18411420605326907591
11646440 116 18272379680614278273
11796584 16 16805326595570775546
12011746 2 18341896277172858495
12236239 1 17748829635410459750
12788726 201 18335137531920975544
12838862 33 18338780265346039800
13140716 1 18267870664584663232
13862211 1 18411136944016878758
15048467 5 17748549246601474583
15099037 51 18410013239186198303
15196674 1 18338519766978994822
16087824 20 18265616490499062861
16945 1 18340219560495004803
17980427 23 17275118218874090985
200 152 17846498123850696327
20510252 161 18199470965718382976
20642791 13 18200319796942471737
21029758 11 18342740702388151881
21150785 3 16415473865922421223
21236236 1 18340487747349966417
21267235 1 18410867567720486786
21285901 2 18339930290342543733
21421861 104 17896596185522369282
21792934 111 18338785759321771064
221357 26 18338227186277608549
221490 88 18120383304501230419
22224240 67 17274814762539426598
2297311 6 18342470223075968556
23366157 5 17754736353609196100
23402539 116 18343297084904041590
23536379 177 16008746892230124546
23557571 272 18201169745801524124
23559900 14 18270956946442520409
23622692 118 17914607496203650767
26918003 58 17894917338561523626
3004659 81 18186807976564467126
3009799 131 18411132528732391741
335352 9 18410293631377541453
34934 24 18411133632312568734
350125 39 18410293636242766244
3545911 37 18411702079881826383
4072396 5 18409721847014326970
4340502 62 16515692113142824571
4463277 17 18409168826914212192
5104073 3 18267311008781572227
5486654 2 18410579487695887790
59755656 215 18338240362841718174
59755656 520 16805602590512484403
7364860 26 18197784516322967513

>  <PUBCHEM_SHAPE_MULTIPOLES>
409.58
13.15
2.18
0.67
0.51
0.75
0
0.62
0.02
-0.15
0.02
0
-0.02
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
897.133

>  <PUBCHEM_SHAPE_VOLUME>
225

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 538-9-oxabicyclo[6.1.0] non-6-en-2-one (5370128)
 OpenBabel04122607053D

 20 21  0  0  1  0  0  0  0  0999 V2000
    2.2684    0.2782   -0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -1.7157    1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.3395   -0.7720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1957    1.1448   -0.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3655   -1.2687    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -1.5790   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.7291    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -0.6526    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.8141   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    1.5892    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.6457   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.8045   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.5363   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.6176   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    2.3310    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -0.7422    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -1.0040   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    1.2975   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.8912   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    2.0764    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370128

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.29
11 0.1
12 0.1
15 0.15
2 -0.57
20 0.15
3 0.05
4 0.09
5 0.51
6 0.06
7 -0.19
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0051F11000000001

>  <PUBCHEM_MMFF94_ENERGY>
13.6978

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.153

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17198538535110429342
16945 1 18271533107672931621
18185500 45 18265895765644441365
21040471 1 18340494343849566244
241688 4 17980478180912946451
2748010 2 18196659492699995821
5084963 1 18114465672679851359
66348 1 18267870471400915885

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.42
2.11
0.88
0.2
0.08
-0.07
0.11
0.3
0.19
-0.38
-0.09
-0.13
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.516

>  <PUBCHEM_SHAPE_VOLUME>
111.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 537-9-octyl-heptadecane (292286)
 OpenBabel04122607053D

 77 76  0  0  0  0  0  0  0  0999 V2000
    1.2031    0.0585   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.0767   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -1.2834    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.3229    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -1.0661   -2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.6942    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    1.7568    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.4301   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -1.2290    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6264    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -2.3803   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.0228    3.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.8757    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.1410   -3.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.1980    3.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    4.0609    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.2534   -4.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -2.4455    5.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    3.8198    4.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -4.6713   -4.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -1.2345    6.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    3.5182    4.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -4.8561   -3.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.7215    6.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    4.6296    3.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    0.1668   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.2018   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    0.9985   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -1.5115    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -2.0165   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    2.1727   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    1.2143    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -0.7334   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -1.1967   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -2.7927    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.4901    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    2.7859    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.2074    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -3.0395   -3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -2.9982   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.9543    4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.3211    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.4166    3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    0.7639    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -3.3221   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.6209   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.1188    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.8095    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.6428    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    3.1531    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.0349   -3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -1.1823   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.0178    3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -3.1089    3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    4.9394    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    4.3285    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -3.0473   -5.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -3.2157   -4.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -3.2582    5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.8182    5.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    4.7090    4.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    3.0020    4.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -5.3828   -4.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -4.9388   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.5224    7.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.4227    5.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082    3.3912    5.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    2.5678    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -4.6254   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -5.8918   -3.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -4.2106   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -1.5178    6.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    0.0923    6.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.3344    5.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    5.6005    4.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    4.4565    4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    4.6767    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 15  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 16  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 17  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 18  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 19  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 20  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 21  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 22  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 24  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
292286

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_CAS_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
9-octylheptadecane

>  <PUBCHEM_IUPAC_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-octylheptadecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H52/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZLIOPNROBPMBFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
13.5

>  <PUBCHEM_EXACT_MASS>
352.406901659

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H52

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(CCCCCCCC)CCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(CCCCCCCC)CCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.406901659

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 536-9-Octadecynoic acid, methyl ester (534587)
 OpenBabel04122607053D

 55 54  0  0  0  0  0  0  0  0999 V2000
    4.0942    0.6091    0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.4536   -2.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    2.9247   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    3.1887    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    1.7647   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -2.5939    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -2.4718   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -2.0103   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    1.9706    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    1.9213   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -3.0467    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -2.1224    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    2.2971    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    0.7732   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -3.0143    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -1.5338   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.1021    2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.5423   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.6454   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.0525   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    2.0284    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    3.8416   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    2.7248   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    3.5369    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    4.0122    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.8330   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    1.6499   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -2.0765    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -3.6501    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.4138   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -2.9880   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.9582   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -2.5282   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.1427    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.6274    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    2.8594   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    2.0089    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -2.4999    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -4.0890    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -3.1794    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -1.6255    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    3.1357    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.6088    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    0.9745   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.7519   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -3.5054    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -3.5950   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -2.0314   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -1.6915   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.7649    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    0.2631    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    1.3651    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.4178    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    2.2844   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.4781   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  3  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534587

>  <PUBCHEM_CONFORMER_RMSD>
1.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
21
9
39
84
79
85
31
20
80
78
46
23
13
29
24
43
68
66
37
22
53
5
81
76
35
42
12
10
3
47
8
36
87
74
34
82
32
19
49
44
52
4
51
72
65
60
73
7
6
58
41
48
59
63
30
70
25
15
55
14
71
56
40
77
33
75
69
26
67
18
64
83
38
61
45
57
86
54
62
17
50
27
2
28
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
14 0.2
15 0.2
16 0.06
18 -0.2
19 -0.2
2 -0.57
20 0.66
21 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008283B00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.3909

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18342462496034579958
12054548 360 18411696599725037819
13165053 103 16626064299565422996
13402501 40 18412259566926854671
13617811 41 18188197725003380837
14251740 79 18195818374931936166
14251745 187 18339072800011101043
14251757 17 18342175617508709760
14363568 33 17758697915457226145
14790565 3 18123474869833629641
14932702 115 18412554205699058132
15322687 12 18192420867117644797
15848702 105 18262238824488744818
17093844 170 18267858561583536208
17977149 70 18335980951797286536
20765182 40 18411130343068765858
21141583 151 18127686020431040747
238918 7 17769066266899063888
3052486 1 18188198913822182008
5047190 48 17186712265384020616
6433294 58 18411416181146608838
9862886 166 18412824669117703768

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.22
4.82
1.71
1.77
0.59
-0.93
1.01
3.57
-2.11
-0.67
1.05
-1.24
1.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
776.134

>  <PUBCHEM_SHAPE_VOLUME>
262.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 535_CID_5364673
 OpenBabel04122607053D

167166  0  0  0  0  0  0  0  0999 V2000
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  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 31  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 23  1  0  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 13 24  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 78  1  0  0  0  0
 14 79  1  0  0  0  0
 15 26  1  0  0  0  0
 15 80  1  0  0  0  0
 15 81  1  0  0  0  0
 16 34  1  0  0  0  0
 16 82  1  0  0  0  0
 16 83  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 84  1  0  0  0  0
 17 85  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 86  1  0  0  0  0
 18 87  1  0  0  0  0
 19 29  1  0  0  0  0
 19 88  1  0  0  0  0
 19 89  1  0  0  0  0
 20 30  1  0  0  0  0
 20 90  1  0  0  0  0
 20 91  1  0  0  0  0
 21 32  1  0  0  0  0
 21 92  1  0  0  0  0
 21 93  1  0  0  0  0
 22 33  1  0  0  0  0
 22 94  1  0  0  0  0
 22 95  1  0  0  0  0
 23 35  1  0  0  0  0
 23 96  1  0  0  0  0
 23 97  1  0  0  0  0
 24 36  1  0  0  0  0
 24 98  1  0  0  0  0
 24 99  1  0  0  0  0
 25 37  1  0  0  0  0
 25100  1  0  0  0  0
 25101  1  0  0  0  0
 26 38  1  0  0  0  0
 26102  1  0  0  0  0
 26103  1  0  0  0  0
 27 39  1  0  0  0  0
 27104  1  0  0  0  0
 27105  1  0  0  0  0
 28 40  1  0  0  0  0
 28106  1  0  0  0  0
 28107  1  0  0  0  0
 29 41  1  0  0  0  0
 29108  1  0  0  0  0
 29109  1  0  0  0  0
 30 42  1  0  0  0  0
 30110  1  0  0  0  0
 30111  1  0  0  0  0
 31 43  1  0  0  0  0
 31112  1  0  0  0  0
 31113  1  0  0  0  0
 32 44  1  0  0  0  0
 32114  1  0  0  0  0
 32115  1  0  0  0  0
 33 45  1  0  0  0  0
 33116  1  0  0  0  0
 33117  1  0  0  0  0
 34 46  1  0  0  0  0
 34118  1  0  0  0  0
 34119  1  0  0  0  0
 35 51  1  0  0  0  0
 35120  1  0  0  0  0
 35121  1  0  0  0  0
 36 52  1  0  0  0  0
 36122  1  0  0  0  0
 36123  1  0  0  0  0
 37 47  1  0  0  0  0
 37124  1  0  0  0  0
 37125  1  0  0  0  0
 38 48  1  0  0  0  0
 38126  1  0  0  0  0
 38127  1  0  0  0  0
 39 49  1  0  0  0  0
 39128  1  0  0  0  0
 39129  1  0  0  0  0
 40 50  1  0  0  0  0
 40130  1  0  0  0  0
 40131  1  0  0  0  0
 41 53  1  0  0  0  0
 41132  1  0  0  0  0
 41133  1  0  0  0  0
 42 54  1  0  0  0  0
 42134  1  0  0  0  0
 42135  1  0  0  0  0
 43 58  1  0  0  0  0
 43136  1  0  0  0  0
 43137  1  0  0  0  0
 44 59  1  0  0  0  0
 44138  1  0  0  0  0
 44139  1  0  0  0  0
 45 60  1  0  0  0  0
 45140  1  0  0  0  0
 45141  1  0  0  0  0
 46 47  2  0  0  0  0
 46142  1  0  0  0  0
 47143  1  0  0  0  0
 48 61  1  0  0  0  0
 48144  1  0  0  0  0
 48145  1  0  0  0  0
 49 62  1  0  0  0  0
 49146  1  0  0  0  0
 49147  1  0  0  0  0
 50 63  1  0  0  0  0
 50148  1  0  0  0  0
 50149  1  0  0  0  0
 51 53  2  0  0  0  0
 51150  1  0  0  0  0
 52 54  2  0  0  0  0
 52151  1  0  0  0  0
 53152  1  0  0  0  0
 54153  1  0  0  0  0
 55 57  1  0  0  0  0
 55154  1  6  0  0  0
 55 56  1  0  0  0  0
 55  1  1  0  0  0  0
 56155  1  0  0  0  0
 56156  1  0  0  0  0
 57157  1  0  0  0  0
 57158  1  0  0  0  0
 61159  1  0  0  0  0
 61160  1  0  0  0  0
 61161  1  0  0  0  0
 62162  1  0  0  0  0
 62163  1  0  0  0  0
 62164  1  0  0  0  0
 63165  1  0  0  0  0
 63166  1  0  0  0  0
 63167  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5364673

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1010

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
53

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgBABIAAQACAAAFgAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-octadecenoic acid 2,3-bis[(E)-1-oxooctadec-9-enoxy]propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-bis[[(<I>E</I>)-octadec-9-enoyl]oxy]propyl (<I>E</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-9-enoic acid 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+

>  <PUBCHEM_IUPAC_INCHIKEY>
PHYFQTYBJUILEZ-WUOFIQDXSA-N

>  <PUBCHEM_XLOGP3_AA>
22.4

>  <PUBCHEM_EXACT_MASS>
884.78329103

>  <PUBCHEM_MOLECULAR_FORMULA>
C57H104O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
885.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
78.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
884.78329103

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
63

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
55  1  5

$$$$
NMPC 534_CID_5364509
 OpenBabel04122607053D

 57 56  0  0  0  0  0  0  0  0999 V2000
   -0.6892    1.8465    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.8104    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786   -8.3838    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578   -6.9682    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.7784    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.3407    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076   -8.8623    3.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6814   -5.9033    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -3.5028    2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -0.4559    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -8.9482    3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -5.8682    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -3.4980    2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.2177    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300   -9.8646    2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -5.3874    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -4.3282    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    0.4117    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8342  -11.3007    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    1.8276    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    3.0978    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0430   -9.0732    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -8.4389    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520   -6.9390    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -6.7144    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -3.3349    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.7891    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.3373    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -0.9161    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527   -9.8397    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -8.2006    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -6.0659    3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326   -4.9194    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.5386    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -3.0515    3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.8935    3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    0.4972    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8354   -9.2991    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0659   -7.9459    3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -6.8464    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -5.2174    3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -3.8752    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -2.4868    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.1662    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.4282    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4062   -9.8494    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2099   -9.4819    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -5.9368    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -4.0623    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -0.1659    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.4464    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704  -11.7121    3.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912  -11.9250    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749  -11.3770    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    2.8997    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    3.5934    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    3.7399   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5364509

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-

>  <PUBCHEM_IUPAC_INCHIKEY>
QYDYPVFESGNLHU-KHPPLWFESA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 533-9-Octadecenoic acid, 12-hydroxy-methyl ester (6032867)
 OpenBabel04122607053D

 58 57  0  0  1  0  0  0  0  0999 V2000
    1.1063    0.2425   -0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -9.6913    4.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -9.3553    3.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.9800   -2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -0.9459   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.9452   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5448   -2.1930   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -4.8151    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -6.1108    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -3.5393    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -2.1848    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -3.5142   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -6.3432    4.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -3.3751    3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -6.4682    4.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.6603   -3.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -2.2057    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -3.3412    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -7.5364    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -3.7248   -4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -8.9368    4.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7324   -9.4744    4.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -1.8262   -2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -0.0788   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -0.7410   -3.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -0.0868   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.8553   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0262   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.2891   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -4.8410    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -4.7681    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -6.9535    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -6.1196    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -3.5058    4.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -2.6756    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -3.0904   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -2.1939    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -4.3399   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -3.6491   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -7.2464    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -5.5290    5.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -4.1850    3.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -2.4520    3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -6.6700    5.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281   -5.5006    4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -4.5880   -4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -2.8415   -4.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.2563    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -4.2940    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -7.4212    3.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -7.3922    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    0.0865    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -4.5088   -3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.9472   -5.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -2.7745   -4.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9986   -8.6045    5.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -9.3613    3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2199  -10.3563    5.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
6032867

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
274

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-12-hydroxy-9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-12-oxidanyloctadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-12-hydroxyoctadec-9-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
XKGDWZQXVZSXAO-JLHYYAGUSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
312.26644501

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C/C=C/CCCCCCCC(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.26644501

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  27  3

$$$$
NMPC 532-9-Octadecenoic acid methyl ester (5280590)
 OpenBabel04122607053D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.1202    0.4209   -0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.7361   -2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    1.1779    8.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0225    0.9904    7.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.2154    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.2093    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500    2.4968    9.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356    2.0271    6.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.8066    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.1010    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716    2.6245    9.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    2.1279    6.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.6998    4.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.3516   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393    1.5280   10.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    0.8108    5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    0.6479    4.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -0.2528   -1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462    1.4940   11.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -0.2107   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.2533   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    0.3312    9.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    1.1226    8.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150    1.0152    6.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429   -0.0196    6.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    1.2246    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.0324    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.3965    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    1.0595    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.6063   10.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    3.3410    8.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8614    3.0147    6.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638    1.7687    5.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -0.6759    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.8224    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.9487    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.1071    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8031    3.6012    9.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0247    2.6325    8.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    2.4396    7.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    2.9124    5.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.4959    4.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.8757    4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -1.4880   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -2.3041   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3213    1.7008   10.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885    0.5461    9.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -0.0645    6.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    1.5241    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.7386   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.4637   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9040    2.4612   11.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899    0.7328   12.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6815    1.2485   11.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.4381    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.7682   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.9794   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5280590

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-9-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
QYDYPVFESGNLHU-ZHACJKMWSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 531-9-Octadecene, (E)- (5364599)
 OpenBabel04122607053D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -4.9453   -0.2533   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -0.1964    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    0.9773    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    1.0075   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -0.3156    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.2759   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.0191   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    1.0062    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -1.5479   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -1.5101    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    2.2271    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    2.2206   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5818   -1.5739    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6308   -1.5613   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    2.2296   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.2182    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3203   -2.8212   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416   -2.8499    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -0.2287   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -1.1622   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -0.1933    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.1141    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    1.8874   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    0.9595    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    1.0218   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    1.9288    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057    0.5884   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943   -0.3108    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.2410   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579    0.6238    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.0521   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    0.0951   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    0.0871   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    0.9751    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1694   -1.5800   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -2.4508    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.5336    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   -2.4084   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    3.1526   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    2.2192    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    3.1385    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    2.2529   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1215   -0.6849   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730   -1.5433    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -0.7026    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5836   -1.4919   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    2.2497   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.2116    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212   -3.7275    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3434   -2.8210    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3721   -2.8650   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8007   -3.7246   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3506   -2.8673   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.9390    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364599

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
24
19
14
2
29
27
22
20
11
38
10
40
7
33
13
26
42
43
47
36
28
23
25
21
15
30
12
32
6
4
9
35
3
46
45
31
16
18
8
34
41
17
39
5
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
12 0.14
15 -0.29
16 -0.29
47 0.15
48 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DB7700000001

>  <PUBCHEM_MMFF94_ENERGY>
-4.6308

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410573989458065764
13530399 1 11743536827430730666
13668630 136 18260824899505797357
14178184 131 18130502032639464847
14428016 167 18412258471905834367
14617042 71 9007068976437687967
14729087 3 8646476424299305644
15773216 30 18192153909458274044
1768 4 8862947208613723327
18643901 69 18040154007487059293
20165401 70 18341890852903892623
2026 5 18409165485040012923
20621476 38 18410011083260419073
20621476 66 10159690305494893704
20721686 146 8502362353120805754
21130971 5 18410584984568802466
21130990 3 18411422808134012103
21130991 4 18408037411842717403
21267235 1 18410575088974234240
21304304 249 18410013273387960735
21307412 95 17531251703596378027
22288116 15 13262979432463054161
23523787 8 15285358435667960568
23523788 1 17560531611870278708
270888 7 9295289443171341924
2835820 83 18410856559682806095
28498 318 18335697291847689117
2851757 41 18410862061499099431
306946 40 13984953965772780838
33532 11 18339642347693652293
406291 66 18410854364917029422
5283384 27 10447932750420226937
54039377 194 18410013230274568998
5718773 13 18410573989446600336
59682541 35 17917704691978653010
6327066 14 8286198353176242928
636775 8 18340492171577140774
9980921 7 10952046733307261355

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
34.75
3.38
0.69
1.93
0.69
0
47.27
0.02
-0.01
0.03
-0.02
-0.03
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
664.435

>  <PUBCHEM_SHAPE_VOLUME>
237.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 530-9-Octadecenal (9-octadecenyl aldehyde) (5283381)
 OpenBabel04122607053D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.2605    0.7621    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.0323   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -1.0958   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.2564   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    2.0770    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -0.7653   -1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.9151    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    2.7383    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.3295   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -3.1291    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.0182   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    2.8832    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.2133   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -3.3744    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.2753   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.5579    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    0.6824   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -4.2536    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    0.4908   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.9971   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.6182    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.1659   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -1.5638   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -1.2870   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -2.7197   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.0876    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    2.6840   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.1538   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -1.6906   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    2.8932    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.2708    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.1498    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    3.7327    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    0.3359   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.9519   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -4.0928    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -2.6517    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -0.6902    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779    0.2101   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    3.3448    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    3.5682    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    0.5582    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    2.1978    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -3.8549   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -2.4170    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    2.0487   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.8013    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    1.3729   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -0.2888   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -3.7855    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -4.4166    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -5.2306    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364    0.0805   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283381

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
28
27
35
38
45
30
74
37
50
2
68
75
26
57
19
11
76
60
51
31
8
67
36
3
79
70
48
65
77
52
32
44
34
59
41
73
56
42
58
78
43
40
62
55
39
61
66
33
7
22
13
15
5
47
63
64
25
69
10
72
21
12
23
29
14
46
17
18
24
9
49
16
71
53
20
54
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 0.14
15 -0.29
16 -0.29
17 0.06
19 0.45
46 0.15
47 0.15
53 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00509E3500000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.0758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18335143128785490507
108634 29 18341906173236801958
11014199 57 17042322740793836115
13402501 40 18340769337741498772
13617811 41 18040432192840965029
14931854 50 18269845224671011356
15110567 62 18340204098855455789
20645477 70 18272360992916933680
21304304 249 18338503150710564474
437795 51 18411428310951930371
508706 21 18189899901825052947
5283268 108 17687196695609432530

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
10.48
5.02
1.71
12.66
5
0.04
-4.79
-5.01
0.33
3.72
-0.39
0.71
3.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
699.694

>  <PUBCHEM_SHAPE_VOLUME>
244.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 529-9-Octadecen-1-ol, (Z)-(5284499)
 OpenBabel04122607053D

 55 54  0  0  0  0  0  0  0  0999 V2000
    6.3765   -0.5281   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -2.4396    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -1.8262    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    3.0931   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    2.2210   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.4492    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -2.8440    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    2.2798   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    1.3551    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -2.0192   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    3.1472    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -2.2809    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    0.5207    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.9617   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    2.3314    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -1.7404   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -0.4938   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   -1.5497   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    3.1846    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -2.8315    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.2939   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -1.3771   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -1.0172    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    3.7715    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    3.7215   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    2.8738   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    1.5835   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.0236   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -0.6167    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    1.6851    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035    1.5732   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -3.2852    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -3.6683   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    2.0135    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    0.6846    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -2.4852    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -2.8143   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    3.8226    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    3.7797   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -3.0912    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -1.5482    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    1.1942   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    0.0605    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.1616    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.4834   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.6528   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.7102    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -2.4117   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.1874   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -1.9939    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182   -2.3206   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    3.8560    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    3.7923   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    2.5494    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.9456   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 55  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284499

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
31
47
11
67
58
75
2
20
23
52
60
73
49
50
63
86
84
59
48
95
81
78
3
29
71
41
39
36
4
27
65
87
90
10
34
38
16
80
68
53
15
43
14
30
40
8
96
94
54
61
13
77
79
35
9
72
5
6
45
85
51
69
24
70
46
64
62
28
91
32
93
33
76
44
25
92
56
19
7
37
88
82
22
21
26
83
66
12
42
17
55
74
89
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.28
48 0.15
49 0.15
55 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050A29300000001

>  <PUBCHEM_MMFF94_ENERGY>
0.3553

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18268157474570495910
12038231 1 18409726274977636649
13402501 40 18411136922230533064
14251757 5 18335424534631384738
14647877 51 18340485668559077256
14765038 42 18055652624001540625
14790565 3 17332248593544951281
14931854 50 18264198124366074431
15006816 218 18122060077182210321
18336668 15 18041005020464422532
20721686 56 18264489653655645603
20765182 40 18337101260257992578
21141583 151 18124035632978284007
21344244 246 17980464983164976183
23559900 14 18339353158196704897
3014063 31 18410856607412067492
5047190 48 17258208004922661984
57527585 103 17243585484073317195
59567204 34 18409452462586553084

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
11.09
5.04
0.86
10.51
2.78
-0.02
-4.16
-2.15
0.63
0.68
-0.25
-0.01
1.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
696.378

>  <PUBCHEM_SHAPE_VOLUME>
246.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 528_CID_8202
 OpenBabel04122607053D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.0906   -0.3836    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    1.0156    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6051   -2.3018   -8.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468   -1.9220   -6.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.4558   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.4394   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779   -3.6901   -8.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -2.8231   -5.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    0.4293   -2.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    0.9321   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002   -3.8270   -8.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320   -2.9316   -5.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    0.1406   -4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    1.3755    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2628   -2.8481   -9.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -1.5762   -5.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -1.2722   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.4118    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -3.0073  -11.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.3823    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.2382    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -1.5400   -8.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -2.2604   -8.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1396   -1.9326   -6.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -0.8787   -6.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -1.4912   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.1455   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -0.7553   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.2024   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166   -3.9315   -9.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7044   -4.4494   -7.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -3.8281   -5.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -2.4320   -4.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    0.2940   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    1.4852   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    1.6945   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.9192   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8362   -4.8528   -9.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -3.6997   -7.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -3.3710   -6.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289   -3.6164   -4.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.8489   -4.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.3145   -4.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    1.5266    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    2.3571    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3458   -3.0150   -9.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084   -1.8143   -9.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -0.7841   -6.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -2.0675   -3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -0.6038    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    0.7528    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9337   -4.0293  -11.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3067   -2.3236  -11.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025   -2.7795  -11.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -0.5566   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.8061    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.8774    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8202

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadec-9-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QYDYPVFESGNLHU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  17  1

$$$$
NMPC 527-9-Methyl-Z-10-pentadecen-1-ol (5363327)
 OpenBabel04122607053D

 49 48  0  0  1  0  0  0  0  0999 V2000
   -8.3604    0.8171   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -0.8974    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -1.3019    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -1.9712    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.2538   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -1.5836    0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6274   -0.5638    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070    0.4750   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -1.4163   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -2.6215    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    0.1349    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.5543   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    0.3518   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    1.6831   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0440    1.1686   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    2.6199    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    3.9134    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.7301   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.0531    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -2.2515   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -1.4784    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.9196    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -2.1508    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    0.7105    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.1182   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.6416    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.6337    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -1.5497   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    0.5219   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.4663    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -2.0539   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.7418    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -3.6013    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -2.3330    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -0.8544   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    0.0618    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -0.4996   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.5342   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.1195    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    2.1911   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    1.5028    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    1.2155   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180    2.1662   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    2.1021    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327    2.8608    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    3.7095    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    4.4777   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    4.5429    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753    0.7946    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363327

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
17
54
191
9
111
58
25
5
34
89
65
80
93
2
16
213
210
20
100
170
105
19
64
46
196
31
99
107
75
7
163
153
30
52
74
177
92
45
62
160
29
175
166
73
179
13
135
109
186
199
130
47
146
159
102
12
84
23
158
6
60
71
205
91
195
22
18
184
61
194
122
113
207
81
187
173
97
67
27
215
10
162
216
24
77
79
85
168
95
126
198
37
49
190
176
88
165
154
33
3
150
72
149
32
63
139
185
1
167
15
96
140
171
123
114
68
203
59
21
110
181
112
116
4
200
86
172
35
128
48
188
51
106
83
76
132
133
178
156
41
40
101
87
214
155
36
28
202
43
70
90
39
53
211
14
57
50
104
142
147
129
164
145
42
161
180
11
115
169
143
218
127
189
138
38
66
217
206
148
125
208
134
212
144
26
55
152
174
120
121
98
124
136
44
118
108
192
103
69
151
197
141
182
117
204
78
201
157
56
209
94
131
193
119
137
183
82

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 -0.29
13 0.14
15 0.28
31 0.15
37 0.15
49 0.4
6 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 17 hydrophobe
4 12 13 14 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D67F00000008

>  <PUBCHEM_MMFF94_ENERGY>
5.8248

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18271812294271136113
11211813 74 18408880712641482805
11858739 19 10231756669787442259
125118 31 17895194334525771653
13533116 47 17895474713552793499
13551218 46 8574713490502902601
13955234 65 18115021896741725370
14251732 16 18334018311521785851
14251757 52 18341894074519650649
14461889 52 17313115176367004499
14528608 73 18411983563738609183
14598715 104 17458894961055625853
16079462 125 17748821904790970287
18335252 114 18343867693427366318
20281389 69 18040998385409713237
20397935 70 8646771092603192276
20554085 129 16732696156665976417
20812841 46 18186795851898288042
21049683 118 17749660887296419330
21344244 78 18192977233281990530
21475661 188 18266178525513004636
25122255 55 11455885897636645653
3472631 163 18343866644775169383
34797466 226 18131638863812204991
445580 126 18412818106038670680
5104073 3 17967816054826580939
5312510 48 18342176704067441825
56616090 13 18339359789989862530
57091435 61 18339076102968123912

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
18.86
3.34
1.04
44.21
2.86
0.17
12.32
1.71
-7.63
-1.38
-1.32
-0.18
0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.311

>  <PUBCHEM_SHAPE_VOLUME>
220

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 526_CID_15609
 OpenBabel04122607053D

 56 55  0  0  0  0  0  0  0  0999 V2000
    1.1356   -0.3732    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.3010    2.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -1.8266   -4.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.8777   -4.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -0.4025   -3.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -1.0652   -5.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552    0.2238   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962   -1.5834   -6.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.5484   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   -3.0270   -6.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.6231   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579   -3.2004   -6.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.7554   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602   -2.4099   -8.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    1.4313    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036   -2.7796   -9.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.6231    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569   -4.2423   -9.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.5558    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -0.2336    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -2.2506   -4.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.4820   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -2.9227   -4.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842   -1.5118   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    0.2409   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -0.4158   -3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9361   -1.0678   -5.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -0.0092   -5.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    0.2881   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    1.2663   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -0.9176   -7.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -1.5209   -6.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -1.5651   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.0818   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -3.3638   -7.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051   -3.6980   -6.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.1083   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -1.2871   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5945   -4.2656   -7.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773   -2.9003   -5.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.4212   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.6603   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1412   -2.5709   -7.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073   -1.3348   -7.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.6377    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    2.4083    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1418   -2.1524  -10.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -2.5520   -9.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.3852    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.1208    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9177   -4.4855   -9.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654   -4.4546  -10.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789   -4.9093   -9.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.6797   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    0.8201    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.7620    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
15609

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
heptadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HUEBIMLTDXKIPR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.5

>  <PUBCHEM_EXACT_MASS>
284.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 525-9-Hexadecenoic acid (5282745)
 OpenBabel04122607053D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -4.0524    1.2157   -0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    0.3133    1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.1550   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -2.6209    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -3.1869    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -1.6272   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -2.7450   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -2.1231   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    1.9784    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    2.1309   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    3.1779   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    0.9649    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -1.4323    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    3.1237    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -1.1535   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.3487   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    4.3110   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.1769    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -1.9311   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.2169    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -2.7954    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -3.5844   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -3.3788    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -4.1386   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.6766    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.4259   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -2.6995   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -3.5100    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -3.0722   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -2.3410    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.8409    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.0798   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.2276   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    3.0599    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    3.2771   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    4.0914    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    1.1687    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748    0.9148    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.3810    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    3.0718    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    2.2023   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.9971   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -1.5635   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -0.4043   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    4.3685   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    4.2180    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    5.2489    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    2.0733   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282745

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
39
37
44
19
12
13
28
36
31
8
30
47
6
16
14
9
24
17
27
5
21
45
38
35
46
34
11
33
10
22
18
20
3
4
23
32
7
41
26
40
43
25
29
42
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 -0.29
15 0.06
16 -0.29
18 0.66
2 -0.57
39 0.15
44 0.15
48 0.5
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 10 12 16 hydrophobe
3 9 11 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509BB900000001

>  <PUBCHEM_MMFF94_ENERGY>
0.2879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

>  <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18342468053242089593
12038231 1 18122343471587380580
14466204 15 18266732674767050904
14940714 1 9336523323956651749
16760501 71 18339654395130068315
17093844 170 18411692206263807032
19930381 70 17689712382688027495
20567600 299 18270677696364071512
20621476 13 18337950198544319436
20621476 7 18339371746804157961
3014063 31 18410854317978156060
338550 245 18263653852956813204
474 4 18410571833494921898
6433294 58 18339640036500587264
653340 110 18268983211929299872

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
9.45
5.7
0.77
4.82
3.85
-0.09
-1.35
-0.35
-1.39
0.31
0.39
0.04
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.171

>  <PUBCHEM_SHAPE_VOLUME>
226.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 524_CID_5365037
 OpenBabel04122607053D

 60 59  0  0  0  0  0  0  0  0999 V2000
    1.3034    0.0655   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.1147    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    1.4525    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -1.1543    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    2.6000   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -0.1644    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -0.9117    7.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -0.9585    7.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    2.6156   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -2.0972    8.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -2.1879    6.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.0510    2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -2.1655    9.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -2.3907    5.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.5859   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -1.2781    3.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -0.9353   10.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -1.2098    4.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    3.7470   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.6893   10.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.0683   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.0000   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -1.1930    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.0280    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    1.4924    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.6461    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.1705    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.0197    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    3.5441   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.5780   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.4663    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.8286    2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.0313    8.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438   -0.8781    6.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.9270    8.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -0.0417    7.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    3.5165   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.7670   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099   -2.0513    8.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -3.0372    7.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -3.0917    7.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.0885    6.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.8411    3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.0979    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -3.0525   10.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -2.3171    9.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -2.5350    5.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -3.3090    4.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    2.6171   -2.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    1.6393   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -2.2434    3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -1.0769   11.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -0.0396   10.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.2374    4.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    4.7068   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    3.7292   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    3.6921    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9568   -1.5676   11.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.1597   11.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058   -0.4581    9.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5365037

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-icos-9-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-eicosene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-icos-9-ene

>  <PUBCHEM_IUPAC_NAME>
(E)-icos-9-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-icos-9-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-eicos-9-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+

>  <PUBCHEM_IUPAC_INCHIKEY>
UVLKUUBSZXVVDZ-HTXNQAPBSA-N

>  <PUBCHEM_XLOGP3_AA>
10.1

>  <PUBCHEM_EXACT_MASS>
280.313001276

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC=CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC/C=C/CCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.313001276

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 523-9-Azabicyclo[3.3.1]nona-2,6-diene-9-carboxaldehyde (590848)
 OpenBabel04122607053D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -3.0591   -0.0605   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.0810    0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.2006   -1.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3301   -0.2385    1.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3598    1.5921   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.5123    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -0.8845   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.9974    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.8312    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.6669   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.1777    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.1839   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.3245    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    2.3637   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.7259   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -2.3920    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -1.5179    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.0283   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    1.2084    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    2.7117    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -2.4409   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.3895    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
590848

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.29
11 0.57
18 0.15
19 0.15
2 -0.66
20 0.15
21 0.15
22 0.06
3 0.44
4 0.44
5 0.14
6 0.14
7 -0.29
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 8 9 rings
6 2 3 4 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009040000000001

>  <PUBCHEM_MMFF94_ENERGY>
12.7501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
16.519

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17911506911634932696
12423570 1 14280468287401644090
12725867 57 18041272167350949477
13024252 1 16674970408326683482
137420 1 14819206887310252529
14817 1 11318744924025135790
16945 1 18271544055755474544
20653091 64 18270418121552255859
430814 3 18053929929688012576
5084963 1 17909004431622892617

>  <PUBCHEM_SHAPE_MULTIPOLES>
215.52
2.32
1.83
1.48
2.56
0.26
0.13
-0.27
-0.3
-1.12
0.16
-0.36
-0.06
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.927

>  <PUBCHEM_SHAPE_VOLUME>
120

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 522-9,17-Octadecadienal (6431297)
 OpenBabel04122607053D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -1.4322   -1.4012   -2.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -1.4318    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -2.8859    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.2932    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -3.0880    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.1410   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    3.4060   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    2.4500    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    0.1494    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.3730    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    3.1629   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    1.2236    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.0932   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    2.1846    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -2.8423   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    1.5206    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    0.2966    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -2.0789   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -0.2340    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.0579    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.8178    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -3.2620   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -3.5030    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -1.6587   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052   -1.9284    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -2.7556    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -4.1637    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    1.7228   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.3790    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.1700   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    3.8171    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    2.8589    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    3.2285   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    0.4699    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.1776    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -1.2898    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -2.5438    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    4.1280   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    2.8636   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    0.4288    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.8437   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    0.8592   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    2.4042    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -2.6814   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -3.9077   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    1.9150    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    2.3001   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -0.1716   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.1761   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -1.1176    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.1980    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431297

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
33
47
12
34
24
44
10
70
16
15
8
40
17
19
76
2
66
9
25
56
71
5
7
21
30
39
48
23
38
37
74
55
51
62
13
57
27
42
58
6
75
31
63
72
45
67
54
18
61
64
28
41
29
53
4
52
59
68
36
60
3
22
35
50
65
69
32
46
26
73
11
49
20
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.14
13 -0.29
14 -0.29
15 0.06
16 0.14
17 -0.29
18 0.45
19 -0.3
42 0.15
43 0.15
48 0.15
49 0.06
50 0.15
51 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0062224100000001

>  <PUBCHEM_MMFF94_ENERGY>
2.027

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 16772951570270140920
12539773 59 17051645989136935530
14251705 54 17903354810478322712
19930381 70 18189618250284684961
20397935 3 14525379941682217606
23227448 37 18410578417858991875
23558518 356 17620193569124767757
338550 245 18190184657571046284
6287921 2 17558280825758460519
6438718 38 18059569252171030646

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
8.81
5.06
1.54
6.3
0.18
1.07
1.93
-3.85
-2.14
0.45
1.23
-1.33
-1.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
705.033

>  <PUBCHEM_SHAPE_VOLUME>
242.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_521-9,15-octadecadienoic_acid(6439027)
 OpenBabel04122607053D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -3.0260   -1.5403    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -1.6336    2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -2.4234   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -1.1371   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -3.4106   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.3818   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -2.8625    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.0952   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    3.3759    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    2.8199    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -2.4102    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    2.2701    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    0.7294    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    2.0011    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    2.8039    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.8163    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    1.7156   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    1.5917   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.4986   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    0.9048   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -2.9419   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.1491   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.4938   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -0.5920   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -4.2714   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -3.8064   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -2.0300   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -1.9171   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -2.0393    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -3.6484    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.3614   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    0.4914   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    3.9750    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    4.0528    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.2332    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    3.6587    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -1.6430   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.2677    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.6680   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.5937    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.2463    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    2.4881   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    3.3792    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    3.5049   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.0008    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    2.3153   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.4171   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    0.2583   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -1.1655    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    0.1008   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    1.1076   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    1.8034   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 49  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6439027

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
43
53
36
50
82
79
69
46
98
66
59
6
94
80
83
57
81
4
89
44
9
34
38
19
31
58
75
3
8
42
15
48
87
47
67
84
12
27
92
72
95
64
37
29
45
63
23
78
61
5
40
71
13
51
26
30
28
35
41
93
68
7
62
54
22
74
52
18
60
56
77
97
14
32
90
1
91
24
49
16
33
17
10
86
25
96
65
70
76
85
55
11
99
88
39
73
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.14
11 0.06
13 -0.29
14 -0.29
15 0.14
16 0.66
17 -0.29
18 -0.29
19 0.14
2 -0.57
41 0.15
42 0.15
45 0.15
46 0.15
49 0.5
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 16 anion
3 12 15 17 hydrophobe
3 9 10 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062407300000002

>  <PUBCHEM_MMFF94_ENERGY>
1.7879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 17906451378450550644
12156800 1 16189953177493380538
13402501 40 18337683000044110561
14251757 17 18410007762944705465
17859628 37 17838640081666381326
19026451 147 17764277593286461879
19930381 70 18128811954723606327
20567600 347 18263343868050059973
238 59 18272646835869226238
35225 105 17753014419393707532
437795 51 18263087635424563109
4409770 3 18265355996289237622

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
7.39
4.98
2.07
4.21
0.06
-0.74
2.56
3.87
-1.75
-1.36
1.34
-1.26
2.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
740.919

>  <PUBCHEM_SHAPE_VOLUME>
249.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 520-9,12-Octadecadienoyl chloride (98987)
 OpenBabel04122607053D

 51 50  0  0  0  0  0  0  0  0999 V2000
    8.8149    0.6597    0.5085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    1.9573   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.8676   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -2.0104    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.1129    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.7488   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    0.0488   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -2.8764    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -0.1813    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    2.5338   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    2.4395    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -2.6345   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    1.3330    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    3.6676   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -2.5267    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -2.2881   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    0.0229   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -0.9845    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    0.9536   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    3.6150    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -0.7609   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    0.0755    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -2.9514   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -2.1274    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -2.0441   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -1.2389    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -1.6480   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -0.7958    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    0.9781    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    0.1924   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -3.8290   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.9771    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.3013    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416   -1.1014   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    3.4459    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    2.6300   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    2.3123    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    1.5524   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    1.3145    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    1.4727   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -2.5521   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    4.5693    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    3.7701   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -2.6206    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435   -3.1000    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -2.3301   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -0.0903   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -0.8695    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    3.5544    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    2.7438    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    4.5139    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  3  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  3  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98987

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
56
8
101
65
110
41
91
6
80
57
128
72
11
10
39
60
16
117
96
35
30
45
74
32
49
75
52
54
22
50
25
5
1
125
47
36
29
85
59
14
67
130
111
46
13
87
3
53
62
133
64
18
9
92
119
4
27
69
121
43
51
37
95
97
42
118
107
78
116
88
126
109
61
100
103
122
99
20
112
115
73
93
7
132
33
23
106
84
83
24
77
76
17
55
40
28
131
108
66
102
82
124
123
38
21
12
94
129
58
15
34
127
105
120
104
113
134
98
19
63
26
90
68
71
31
81
70
48
86
114
44
79
89

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.21
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 -0.29
19 0.72
2 -0.57
41 0.15
44 0.15
47 0.15
48 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 20 hydrophobe
5 10 11 13 14 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000182AB00000002

>  <PUBCHEM_MMFF94_ENERGY>
1.3813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410573972746785600
10087517 78 18410854382334249663
10454371 7 18343589533854613188
10669705 176 18341055142994783838
10670039 82 18410848889313742587
10883706 163 18259701202996520469
10951579 204 18267042591492073636
125118 31 18336546144730827984
13167372 99 18335137618463931406
13383665 225 18187947092687132076
13947920 24 18271808986734498137
14251764 75 17623015595521334153
14289585 56 14261353509670722947
14598715 104 18059000783432541162
14765038 42 17987250928392088801
155225 5 18339924797011566281
15604295 49 18127966607188694432
18336668 15 18114184168303190069
20765182 40 18410294713667225125
20765182 5 18408324363450843773
20771845 165 18129954394429167671
21795232 40 18114449069138782341
445580 37 18410020944325892094
5047190 69 18342731949324158136
59567204 34 18412262843707463121
636775 72 18340203102639574536

>  <PUBCHEM_SHAPE_MULTIPOLES>
407.59
23.16
4.74
0.71
45.74
2.58
0.01
12.14
0.85
-7.67
0.07
0.09
0.02
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
743.88

>  <PUBCHEM_SHAPE_VOLUME>
256.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 519-9,12,15-Octadecatrienoic acid, methyl ester (5367462)
 OpenBabel04122607053D

 53 52  0  0  0  0  0  0  0  0999 V2000
    5.8553   -0.6006   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.5341    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    2.6803    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.5765   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.4623   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    3.7644    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.5916    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    3.6560   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    0.3765   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    2.4653    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.5296    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060    1.5123   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.3159    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.9627   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -1.9166    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -3.1974    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461   -0.5810    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -3.2984    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -3.4213   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.5203   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.9663    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    3.5834   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    2.8068    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.6446    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    2.4966   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.5539    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.3565   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    3.8482    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    4.6909   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.7294    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    2.4956   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    3.6335   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    4.5591    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.2260   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.5152    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    2.3901    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.5944   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    0.3256    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.3615    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -1.1243   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.7626    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -4.0380    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -3.2881   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -1.5370   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727   -0.4621    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.2231   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -3.2777    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -3.4620   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -3.0609   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -2.9498    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -5.4339    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -5.0156    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -5.5583   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367462

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
56
86
24
72
95
59
67
26
20
19
43
111
3
140
28
91
138
37
53
7
14
61
46
49
88
33
44
112
108
2
109
62
41
54
10
34
30
125
96
9
31
106
136
42
48
124
60
107
80
23
47
113
36
15
45
16
38
117
51
126
127
76
27
82
40
131
101
93
128
92
118
21
75
115
4
114
135
90
69
66
81
102
94
129
104
121
55
87
141
58
8
5
70
13
105
17
83
97
50
25
89
22
85
68
73
99
134
110
71
120
98
122
132
52
29
65
123
35
64
77
137
39
74
32
100
139
84
130
103
12
11
119
57
116
79
63
78
18
133

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.14
36 0.15
37 0.15
40 0.15
41 0.15
47 0.15
48 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 21 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E6A600000001

>  <PUBCHEM_MMFF94_ENERGY>
6.5317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10049733 162 18264222468715533102
11200772 71 17972060255999422084
11374522 175 16179312301482223359
12038231 1 17905892479389247975
14251757 5 18048053040121757900
14466204 15 18410857697922771710
14647877 51 18052825745283888534
14866123 147 18411133636844711542
152267 14 17837208542996244551
15326923 133 17984422932492420134
16719943 64 18409166618895132587
17627616 140 18191864526987029659
20531524 4 18197808594131045983
20771845 165 17392755870121631605
238918 7 18202290203420579998
325973 47 18194123155677246895
373842 8 18192705649098224618
3882209 13 16975298143835711078
6433294 58 18050853221417798791

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
14.27
7.05
0.7
23
5.6
0
-2.76
-1.26
-5.32
0.11
-0.08
0.01
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
782.932

>  <PUBCHEM_SHAPE_VOLUME>
262.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 518_cid_5365672
 OpenBabel04122607053D

 58 57  0  0  0  0  0  0  0  0999 V2000
    1.1077   -0.3220    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8438    2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -0.4008   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.4474   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.9585   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    0.4894   -2.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    1.3280    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    0.2837   -4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3228    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2153   -1.9357   -7.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8571   -2.2674   -9.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.1069   -4.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -2.9551   -6.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3311   -3.6362   -9.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    0.3130    1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -1.3793   -5.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -2.7635   -5.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -3.0907   -6.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -2.7872   -5.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8438   -3.7846   -9.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.1910    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.4811   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.6565   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.1925   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.4797   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.2051   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    1.7493   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.9705   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609    0.3487   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.5324   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.4590    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    2.3071    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.0256   -4.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.4754   -4.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.6932    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.6128    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3019   -1.8200   -7.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7892   -0.9519   -7.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797   -1.4880  -10.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702   -2.2053   -9.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -1.9295   -3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928   -3.9359   -7.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1007   -2.6296   -5.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9766   -3.7778  -10.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8766   -4.4375   -9.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.5643   -6.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043   -3.0383   -6.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880   -3.5011   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7746   -3.4134   -7.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364   -2.4700   -4.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3168   -3.0136  -10.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1304   -4.7623  -10.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2452   -3.7105   -8.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    0.8257    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -0.9099    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.2414   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.4277   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -1.4734   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5365672

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (9E,12E)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(9E,12E)-octadeca-9,12-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (9<I>E</I>,12<I>E</I>)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (9E,12E)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (9E,12E)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12E)-octadeca-9,12-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
FMMOOAYVCKXGMF-MVKOLZDDSA-N

>  <PUBCHEM_XLOGP3_AA>
7.3

>  <PUBCHEM_EXACT_MASS>
308.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
308.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
NMPC 517-9,12-Octadecadienoic acid (3931)
 OpenBabel04122607053D

 52 51  0  0  0  0  0  0  0  0999 V2000
    5.7619    3.6722    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    1.6639    0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -1.7674   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -2.3443   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.2435   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -3.8719   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    0.2784    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -4.4459   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    1.7955   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.6189    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    3.1327    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -3.9562    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.0187    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    3.7756   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -3.2981   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -2.8144    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -0.4712    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    2.3268    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -1.3365    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    5.2667   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -2.0565    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -2.2197   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -1.8908    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.0443   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.0493   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    0.2165    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -4.1786    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -4.3117   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -0.2051   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.0057    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -5.5390   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -4.2149   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    2.2822    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    2.0753   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.4139   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    1.1537   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    3.3396    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    3.6064    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -4.1615    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    1.4972    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    1.2651    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    3.2775   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    3.6139   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -3.1098   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -3.0775    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -3.3320    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -0.8613    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -0.9819   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    5.4611   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    5.6719   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    5.8052   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    4.0436    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  3  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  3  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3931

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
24
7
60
91
12
74
6
51
18
27
71
86
55
9
33
79
53
66
54
16
77
15
14
64
19
93
82
75
23
56
85
10
3
62
11
50
26
57
2
38
31
37
65
92
28
43
35
40
39
44
70
88
20
29
32
87
72
48
67
78
81
21
49
34
13
76
84
42
89
41
58
22
80
8
90
17
46
36
69
47
63
83
30
68
45
25
5
52
4
59
61

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 0.66
19 -0.29
2 -0.57
39 0.15
44 0.15
47 0.15
48 0.15
52 0.5
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
5 10 11 13 14 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00000F5B00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.3027

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18196936797943918024
10816530 23 18337104571050101793
10838868 217 18046888404463989424
11374522 34 18408606967656949885
12107183 9 18410848859898403114
133061 13 17970060050726971669
13773456 30 18265888069089933857
14223995 32 18338237060085181316
14251764 75 18128835057484716353
15322535 138 18410294704987593813
155225 5 18268432515322414344
16067690 210 17615103913083342650
1768 85 17978806606070952617
20621476 13 18050853221655487287
21049683 118 16591700111437340977
21388113 180 18265052436242596085
4487111 67 18339645641201008072
5047190 47 17038935145738321061
5312510 48 17472701326459409229
6475588 51 17689721187656808788
7808743 9 18199472249814066298

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.05
8.58
1.08
11.82
0.72
0.12
26.95
0.96
-4.39
-2.73
-1.18
0.22
3.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
738.639

>  <PUBCHEM_SHAPE_VOLUME>
250.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 516-9,12-Octadecadienal (5283383)
 OpenBabel04122607053D

 51 50  0  0  0  0  0  0  0  0999 V2000
    7.2508    2.1604   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.7208   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -1.8647    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.9343    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.6798   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    0.2153   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -2.8486    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    0.0209    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    2.4029   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    2.4215    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.1543    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.6585   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.6662   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.5699    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.3800   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -0.1191   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -1.1185    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    3.6810    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    1.1717   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.2146    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -0.5974   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -2.8055   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -1.9630    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -1.0102    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -1.8816   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -0.7376    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.5987   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    0.3044   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    1.1594    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -3.7851   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -2.9519    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -0.0497    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -0.8959   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    2.4831   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468    3.2882    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    2.3634    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    1.5360   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8127    1.2496   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347    1.1135    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -2.5911   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170    4.5614    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    3.7347   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -2.6512    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -2.3943   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -3.2300    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -0.2112   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -1.0284    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    3.6507    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    4.5911    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    2.8196    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    1.0815    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283383

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
69
50
46
72
11
61
28
1
13
45
21
53
39
70
59
8
17
67
38
6
10
42
25
26
24
64
55
74
58
16
35
47
44
33
30
71
48
32
18
12
41
36
54
60
57
5
56
66
52
62
43
49
14
9
65
31
51
68
7
29
22
23
40
63
19
3
34
37
15
73
27
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
11 0.14
12 -0.29
14 -0.29
15 0.28
16 -0.29
17 -0.29
19 0.45
40 0.15
43 0.15
46 0.15
47 0.15
51 0.06
7 0.14
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 18 hydrophobe
5 9 10 11 13 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00509E3700000002

>  <PUBCHEM_MMFF94_ENERGY>
-0.1504

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410855439270640288
10087517 78 18411134757577779935
10454371 7 18342745117714914860
10883706 163 18259700107800978476
11408170 253 18340501066123023408
13167372 99 18335136519068341674
13947920 24 18271526412103747921
14251764 75 17695353569176894001
14289585 56 14261353513981475530
14598715 104 18059561551700740818
14647877 51 18199179775178067489
14765038 42 17987531308036094457
155225 5 18340206276082797193
18336668 15 18114183068707146765
20058555 10 18410291415338122020
20621476 66 18410294722478998062
20765182 40 18339914939892050658
20765182 5 18408323268039030429
20771845 165 18202013096299632623
21734292 116 18267583499409320363
21795232 40 18114729444456191645
22956985 138 17033055490555726323
445580 37 18410020948742146150
5047190 69 18343012329210834888
59567204 34 18411982476943123592
6299153 45 18190174595101242170
636775 72 18267581485164968088
7062679 6 18408606963266179334

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
20.09
4.94
0.71
37.09
2.85
0
11.62
-0.96
-5.98
0.11
0.02
0.03
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
705.796

>  <PUBCHEM_SHAPE_VOLUME>
242.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 515-9,12-octadecadienoic acid, methyl ester (5319706)
 OpenBabel04122607053D

 53 52  0  0  0  0  0  0  0  0999 V2000
    6.0677   -0.2552    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.1371    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -2.0164   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -3.2805   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.3043   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -2.9856   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.0042   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -2.1915    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -1.2554    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -1.9677    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    0.0236    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   -0.8737    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    0.2636   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    1.5517    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003    2.3360    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    2.1105    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    0.8816    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    3.2574    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    3.1391   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    1.8393   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.5946   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.4311   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.3892    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -3.8940    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -3.8807   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -2.9170    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -2.8835   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -2.4334   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -3.9381   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.4094    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -0.4039   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.2468    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -2.7596    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -1.8566   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -1.8013    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -2.7565    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -0.8100    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.3866   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    0.0628   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197    1.8842    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    3.2351    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    2.0590    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.1407    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499    0.5231    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    1.5284    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4338   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    4.2417    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    4.0289   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    1.8877   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.9923   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.5619   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.6412   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.3843   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5319706

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
138
107
27
108
1
56
147
80
21
13
157
142
105
146
88
42
64
130
117
122
162
5
20
38
110
52
62
45
46
73
89
139
58
154
163
68
129
32
40
160
72
33
149
97
144
127
70
100
26
16
101
132
135
128
85
121
113
44
84
71
112
137
22
54
119
111
148
155
51
59
8
24
156
25
63
12
87
19
143
93
114
47
9
145
104
158
29
78
50
83
69
90
10
164
23
53
6
34
49
15
109
99
115
124
66
118
94
140
81
28
2
17
18
55
39
43
4
141
136
103
131
14
133
30
120
82
92
65
125
123
36
76
75
106
41
98
67
37
91
102
61
96
126
57
95
79
134
150
48
7
153
31
60
11
35
116
74
159
77
151
161
86
152

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.14
36 0.15
37 0.15
40 0.15
41 0.15
47 0.15
48 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 21 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00512C1A00000003

>  <PUBCHEM_MMFF94_ENERGY>
11.1823

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18194675961757347569
11513181 2 17987801796011909935
11578080 2 14260251761203638649
13773456 30 17468739806774692532
18336668 15 18188208814096287389
19930381 70 15670980949390112665
20765182 5 18411419518188543820
21304303 282 14274842262754827037
21673915 165 18340207392947821600
21795232 40 18261098665591375013
392239 28 18342463650800416865
469060 322 17095240315487457286

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
12.3
4.6
1.17
21.1
0.03
-0.57
0.54
3.79
-3.67
-0.08
-0.52
0.68
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
786.271

>  <PUBCHEM_SHAPE_VOLUME>
260.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 514-9,12,15-Octadecatrienoic acid (5280934)
 OpenBabel04122607053D

 50 49  0  0  0  0  0  0  0  0999 V2000
    4.1813   -0.9790   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    0.2316    1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    2.7874    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    2.2005    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.7643   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    3.2044    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.3801   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5857    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    1.3937   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    2.0080   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.1808    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.7309   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3667    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -1.7053   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.2665   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.6257   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.9587    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.0132    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -3.9923    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -3.5600   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    3.6297   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    3.1935    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    1.8337   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.3377    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.3932   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    0.9052    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.6064    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    4.0517   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    2.7376    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.2537   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    3.3764    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    1.8538    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.0742   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    1.8717   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.7230   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.4880   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -0.1790    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -0.4072    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -2.2385   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -3.2438   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.9363   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.5390   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.7592   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -1.3038    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -3.1702    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -4.1449   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -4.9697    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -2.5924   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -4.2974   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -3.4797    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280934

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
51
55
19
56
35
72
15
67
20
11
78
69
46
83
27
8
21
34
10
71
32
77
33
64
28
7
42
14
17
47
76
6
29
48
59
66
62
60
73
30
63
16
75
61
54
68
24
3
36
13
58
25
70
86
23
38
37
52
87
84
74
50
82
9
44
22
65
57
49
26
85
18
12
39
5
79
43
81
31
40
2
45
41
53
80

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 -0.29
18 -0.29
19 0.14
2 -0.57
35 0.15
36 0.15
39 0.15
40 0.15
43 0.5
44 0.15
45 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 11 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005094A600000001

>  <PUBCHEM_MMFF94_ENERGY>
10.2711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17482251014438567359
12038231 1 18266462001305944430
12788726 201 18340777051825042064
14117953 113 16609410889143086117
14251740 79 18341624736382072696
14251751 93 18409444795621595145
14251757 17 18059025977162098966
14251757 5 18120105136802325084
14916288 52 17329714735033680357
15006816 218 18338237063620467077
15322534 239 18410020909628868326
16120349 306 18337099077945037024
16719943 64 18336827593320485018
17093844 170 18411979148907614250
17859628 97 18409450302154965905
20775438 99 16257538104570400991
23559900 14 18271239546970486808
3027735 51 18413111670968322651
3084891 72 18339360880531546139
338550 245 18335427811965491524
5282940 2 18264769861706440569
5309563 4 16462492603747227850
6287921 2 17623284970746165187
9543594 6 18124313809868569158

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.08
5.65
0.99
5.34
2.85
-0.14
-3.27
1.1
-0.39
-0.46
0.12
0.18
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
749.198

>  <PUBCHEM_SHAPE_VOLUME>
247

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 513_CID_6436081
 OpenBabel04122607053D

 51 50  0  0  0  0  0  0  0  0999 V2000
    4.7555   -0.0078    0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    3.0913    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.3778   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    2.0540    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746    2.1918   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    1.8756    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    1.6619   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    0.8251    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    0.4585   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    1.1568    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.3623   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.9572   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.7975   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.5767   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.7061   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -3.4093   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -3.0928    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.9962    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -2.5116    2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    4.0344    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    2.7743    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    4.1907   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    3.7574   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.0896    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    2.3705   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.3848   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    2.5151   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    2.8384    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    1.5822    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    1.3622    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    2.4503   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.1492    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.7642    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.3573   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    0.7301   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    2.0962    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    0.6899   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.5683   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.5102    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.7772   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.0309   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -1.3812   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.3422    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -3.4461   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -4.2141   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -3.6619    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.5898    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -1.1556    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -3.3102    2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.9041    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -1.7013    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436081

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
43
67
25
29
15
63
7
38
49
12
30
48
62
39
20
69
36
2
60
26
21
8
37
68
59
65
35
5
51
18
34
41
58
28
40
27
45
16
46
66
47
42
22
70
9
56
17
13
10
61
54
55
19
32
53
33
23
1
52
50
4
44
24
57
31
64
11
6
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.29
11 -0.29
12 0.28
13 -0.29
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.14
36 0.15
37 0.15
40 0.4
41 0.15
42 0.15
45 0.15
46 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006234F100000003

>  <PUBCHEM_MMFF94_ENERGY>
8.786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18341898446068260388
12592029 89 18339376227151568233
13947920 75 18411701011463416576
14931854 50 18196650924224559764
16120349 306 18272092647681049440
17977361 122 18342455954282351956
19930381 70 15964832784607141726
20765182 5 18268967887686012786
35225 105 17614041732852567807
445580 8 18337945697676952450
57091435 65 18124328098781554030

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.33
4.97
1.85
0.99
0.93
-0.84
-1.96
0.99
2.43
-0.44
-0.3
0.76
-2.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
712.643

>  <PUBCHEM_SHAPE_VOLUME>
240.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 512-9,12,15-Octadecatrien-1-o (5367327)
 OpenBabel04122607053D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.6067   -0.0818    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    2.7110   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.6532    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    2.4918    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    1.8514   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.6269   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.7221    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    3.4459    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    0.9861   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.1768   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.2014    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.0727   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -1.2739    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -2.1196   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -3.3203    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -3.2333   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -3.1846    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -3.0993    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -4.4812   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    3.6985    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    2.7199   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    1.6173    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.6702   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    1.5269   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    2.4354    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    2.8042    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.9382   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    4.5805    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    3.7050   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    0.6006    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -0.2332   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    4.2917   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    3.4895    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1445    1.9143    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    1.0642   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.0620   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    1.3235    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.1540    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.0520   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5146    0.1269   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -1.4542    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.9452   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -4.2147   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -3.4535    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -3.2144   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -3.2187    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -2.5309    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.5435   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -5.0533    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -5.0526   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -4.3946   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367327

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
62
39
7
8
110
96
74
25
76
68
36
49
3
41
84
32
104
5
45
26
58
86
91
73
43
89
70
51
66
87
72
38
64
83
22
81
53
42
40
69
60
50
46
113
80
21
65
98
109
78
71
34
54
52
79
47
107
2
112
31
103
28
37
77
44
100
75
97
63
17
92
95
102
29
9
23
67
88
27
85
30
48
6
94
12
108
101
10
33
11
4
90
19
82
93
59
18
61
111
15
106
105
57
13
20
24
56
14
114
16
35
99

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.29
11 -0.29
12 0.28
13 -0.29
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.14
36 0.15
37 0.15
40 0.4
41 0.15
42 0.15
45 0.15
46 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E61F00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.2023

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18408889542223181547
12038231 1 17906452126191039254
1361 2 18410293584280620249
14784336 7 17988071310105937881
14940714 1 9271496007598889974
15110567 62 18338238167538176225
15483637 11 18193837282891655271
19930381 70 18121499046662374041
20621476 13 18410015398937680154
20645477 70 18333166167855545032
338550 245 18190465050395138749
373842 8 18192996139654316499
3882209 13 16675243104664735787
5047190 2 18271793666913694551
5283384 97 18341037550323852317
5309563 4 18194964037275326812
6433294 58 18410577300977220292
653340 110 17693085679898493160

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
11.05
7.02
0.69
14.94
4.6
0
-3.41
0.49
-1.66
-0.41
-0.11
0.03
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
707.453

>  <PUBCHEM_SHAPE_VOLUME>
242.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 511-9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z) (9316)
 OpenBabel04122607053D

 53 52  0  0  0  0  0  0  0  0999 V2000
    5.8553   -0.6006   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.5341    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    2.6803    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.5765   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.4623   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    3.7644    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.5916    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    3.6560   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    0.3765   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    2.4653    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.5296    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060    1.5123   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.3159    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.9627   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -1.9166    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -3.1974    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461   -0.5810    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -3.2984    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -3.4213   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.5203   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.9663    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    3.5834   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    2.8068    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.6446    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    2.4966   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.5539    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.3565   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    3.8482    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    4.6909   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.7294    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    2.4956   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    3.6335   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    4.5591    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.2260   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.5152    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    2.3901    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.5944   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    0.3256    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.3615    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -1.1243   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.7626    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -4.0380    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -3.2881   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -1.5370   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727   -0.4621    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.2231   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -3.2777    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -3.4620   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -3.0609   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -2.9498    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -5.4339    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -5.0156    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -5.5583   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  3  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  3  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  3  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9316

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
56
85
24
73
92
59
67
26
20
19
43
109
3
139
28
37
53
138
49
7
50
33
61
46
106
87
122
14
2
119
60
123
30
42
110
54
107
41
105
103
31
9
62
134
10
48
34
136
44
104
93
47
111
23
114
124
80
38
45
36
15
98
40
129
83
51
125
16
74
101
90
21
126
135
112
133
89
115
4
76
68
55
121
99
82
66
113
127
91
27
86
8
58
140
5
117
77
17
102
70
108
69
25
22
94
132
13
97
95
88
118
120
96
65
130
81
64
84
35
52
75
72
29
137
100
128
32
39
12
79
63
116
57
11
71
78
18
131

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.14
36 0.15
37 0.15
40 0.15
41 0.15
47 0.15
48 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 21 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000246400000001

>  <PUBCHEM_MMFF94_ENERGY>
6.5317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10049733 162 18264222468715533102
11200772 71 17972060255999422084
11374522 175 16179312301482223359
12038231 1 17905892479389247975
14251757 5 18048053040121757900
14466204 15 18410857697922771710
14647877 51 18052825745283888534
14866123 147 18411133636844711542
152267 14 17837208542996244551
15326923 133 17984422932492420134
16719943 64 18409166618895132587
17627616 140 18191864526987029659
20531524 4 18197808594131045983
20771845 165 17392755870121631605
238918 7 18202290203420579998
325973 47 18194123155677246895
373842 8 18192705649098224618
3882209 13 16975298143835711078
6433294 58 18050853221417798791

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
14.27
7.05
0.7
23
5.6
0
-2.76
-1.26
-5.32
0.11
-0.08
0.01
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
782.932

>  <PUBCHEM_SHAPE_VOLUME>
262.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 510-9,12,13-Trihydroxy-10,15-octadecadienoic acid (5312876)
 OpenBabel04122607053D

 55 54  0  0  1  0  0  0  0  0999 V2000
    4.6038    2.7319    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -2.1074    2.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -3.6986    0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -1.5806    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    0.4814    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    2.5964    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.2855   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.0426   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    2.8079   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    2.3493    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    2.1967    0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6365    1.7977    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.6972    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.6218    1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6645   -2.3170    1.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7490    0.2741    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.1142    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -1.6927    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -1.6088   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -0.2243    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.2079   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -2.1381   -3.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.9496   -3.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.1573    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    3.6810    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.7517   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    1.2111   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.9587   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    2.4567   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.8994   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    2.6339   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    3.4381    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    1.9633    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    2.5089    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    2.2303   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    2.1616    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.2644   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -1.9670    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -2.3066    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.1034   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.1581    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.3369    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.6812    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -2.2719    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    3.6986    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.0504   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -3.0769    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -4.1183    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -2.7695   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -2.0656   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -3.0692   -3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540   -1.9098    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.0036   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9277   -4.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -1.0058   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  1  0  0  0  0
  3 48  1  0  0  0  0
  4 20  1  0  0  0  0
  4 52  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  1  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  6  0  0  0
 15 18  1  0  0  0  0
 15 39  1  1  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312876

>  <PUBCHEM_CONFORMER_RMSD>
1.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
75
16
28
69
36
22
35
86
54
46
76
70
55
77
31
42
65
53
15
81
56
2
72
83
68
14
37
78
63
9
32
62
84
52
89
18
39
27
23
19
66
85
60
61
13
59
88
44
73
50
17
43
79
67
45
49
41
74
87
38
25
57
47
90
33
20
91
12
6
24
51
3
48
80
7
64
5
26
58
11
21
30
34
29
4
10
82
40
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
11 0.42
13 -0.29
14 0.42
15 0.28
16 0.06
17 -0.29
18 0.14
19 -0.29
2 -0.68
20 0.66
21 -0.29
22 0.14
3 -0.68
37 0.15
4 -0.65
42 0.15
45 0.4
46 0.15
47 0.4
48 0.4
49 0.15
5 -0.57
52 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 20 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051116C00000001

>  <PUBCHEM_MMFF94_ENERGY>
16.4084

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.81

>  <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 16772111573504162064
11118852 30 18130795542498925965
11578080 2 17314225571215055285
13083527 12 18335421210437519465
13947920 75 17488172880305571100
15119646 104 18411420618876610409
20600515 1 17547293307125074217
23419403 2 17458890553374310974
23558518 356 17405703061413493621
23559900 14 17627531341094197205
445580 8 18131630097593978245
5312544 6 18261680383982023937
563151 248 18202560709841931460
581034 39 17203600493846325959
59554788 248 18129369411166319389
6287921 2 17488186980946590751
6438718 38 17770233961317519988
6823239 73 17770240279124605381

>  <PUBCHEM_SHAPE_MULTIPOLES>
443.98
9.29
4.41
2.55
12.47
0
3.05
2.31
-5.87
-3.07
0.43
0.04
-2.53
-2.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
836.659

>  <PUBCHEM_SHAPE_VOLUME>
273.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 509-9,11-octadecadienoic acid (5282796)
 OpenBabel04122607053D

 52 51  0  0  0  0  0  0  0  0999 V2000
   10.5523    0.1319    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577   -1.6295   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.0200   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.9191    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.6535    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.3093   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.2647   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.7615    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.2341   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -0.1354    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0119    0.1983    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    0.3906    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -1.0805    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3018   -0.3977   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.5902   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -0.4430    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4362    0.6156   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    0.3819    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.2348   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4003   -0.4973   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.8879    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.3057   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.2114    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    1.8449   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.5821   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    0.9324    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.6321    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.0499   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -1.1968    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648   -0.5443   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -1.6558    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6879   -1.0951   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    1.5041    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    2.1658   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264    0.1684    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.7797   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7643    1.1105   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1747    0.4991    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377    0.6421    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304    1.3114   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -1.9668    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -1.4378   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5894   -1.2795    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1368   -0.7300   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.2999   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.1468    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6449    0.9494    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3499    0.1694   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1898    1.4937   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.6814    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.5346   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399   -0.4281    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 20  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282796

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
50
39
40
49
42
48
60
4
24
13
6
20
22
15
58
44
37
8
35
18
57
41
32
3
63
16
62
30
59
55
47
12
10
53
25
5
46
64
33
43
23
54
28
31
26
34
38
45
7
1
11
9
61
36
21
14
52
56
19
17
27
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
12 0.06
13 0.14
15 -0.29
16 -0.29
18 -0.15
19 -0.15
2 -0.57
20 0.66
45 0.15
46 0.15
50 0.15
51 0.15
52 0.5
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 10 13 16 hydrophobe
3 8 11 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509BEC00000002

>  <PUBCHEM_MMFF94_ENERGY>
2.6279

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12751239207741175921
10883706 142 12751241402522354556
13885169 127 18336265661000434924
14251764 46 18410855464428410337
14251920 17 9727627307134224258
14344974 52 8718537307675358431
14428016 248 12107786298457798287
15510794 2 18272373040167498990
155225 1 9007052466825735326
15690457 1 18342738533608956862
18335252 98 9295297144796484705
21150785 3 13984661460866112562
21362267 313 13973142916212293870
21792934 111 18342734148484810464
22224240 67 16343705443389766686
232437 2 18342176669659710783
23581129 1 18409448089539582305
246663 6 18187367636562312058
28498 318 18260829298121630887
33684 2 18410573989451693193
5283156 175 17894915135733709748
57828716 8 17275379907363665519
59521270 166 18114177515825876021
59682541 35 12679461993220789407
67123 10 18410856568229730656
8209 1 17894912944667353393
9663363 56 18260264158093942080

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
46.23
1.04
0.73
5.93
0.09
0.01
7.16
-4.08
-0.52
-0.05
0.34
0.02
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
737.975

>  <PUBCHEM_SHAPE_VOLUME>
251.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 508-9,10-Anthracenedione,2-methyl (6773)
 OpenBabel04122607053D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.0681    2.6032   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -2.7212    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.5262   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.8650   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.7470   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -0.6442   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.3831   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.5010   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.1165   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.3147   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -1.6658   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.0735   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.5479   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -1.2345    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.9555    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -0.4328    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.9440    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    2.1985    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.7504   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -1.7072    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    2.6324   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -2.3145    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    1.5774    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241   -0.8915    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921    1.8790   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    1.1581    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    0.2877   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6773

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.09
5 0.09
6 0.09
7 0.4
8 0.4
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 4 9 10 11 12 rings
6 5 6 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001A7500000001

>  <PUBCHEM_MMFF94_ENERGY>
50.3796

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16032674851823311718
10608611 8 18410853235351206068
10616163 171 18339364179109056318
10967382 1 18410855438658639046
11132069 177 18411696573638573625
11471102 20 18410569565656490478
11680986 33 17978789339500452225
11806522 49 18411133684352823159
12032990 46 18410862044471425031
12403814 3 17530677727623306477
13132413 78 18411982489632892341
13140716 1 18265901250386367459
13221675 6 18410855477376739190
13380535 76 18411419522747514934
14144814 61 18410856551049881107
14790565 3 18338528507217174681
15196674 1 18410855438663965767
15309172 13 18411708672862256883
15442244 35 18122342376624051242
15536298 74 18342739581290761806
15775835 57 18411421695736865314
16945 1 18194401319154843079
18186145 218 18339646629016482284
193761 8 17834114525759810277
19591789 44 18410575067489114603
200 152 18131060550860959965
20510252 161 18272090461337038776
21029758 11 18343297106642732361
21029758 27 18187653560513614445
21267235 1 18410583889367466030
21501502 16 18339642209479297370
2334 1 18410855460312856067
23402539 116 18343012315724091342
23402655 69 18342734087969587653
23463225 33 18408604734056307061
23559900 14 18342738478006419198
2748010 2 18410576158600172815
335352 9 17978228249156853623
34934 24 18410567388086985231
350125 39 18338240478884689753
43471831 8 18335137531757665595
474 4 17096657693798437332
5104073 3 18410293575368874362
528886 8 18411413994892158771
537710 114 18410016541393907468
53812653 166 18342454859044488432
54173680 148 18120657100097690123
69090 78 18413385449268829671
7364860 26 18197214965015699569
9709674 26 18412269449509836086

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.28
2.28
0.61
1.79
0.25
0
-1.19
0
-0.19
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
762.962

>  <PUBCHEM_SHAPE_VOLUME>
177.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 507-9, 12-Octadecadienoic acid (Z, Z)-, methyl estera (5284421)
 OpenBabel04122607053D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -4.7764    1.0256   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.7470   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -2.7032    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -2.1921    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.5567    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -3.3460    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -2.0750    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.8786    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -0.9543    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    2.5568   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.6758    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -2.2054   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.5631    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    2.7439    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -0.9635   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.0918   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.2462   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    2.4145   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    1.2316   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    2.9328    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.8159   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -3.4319   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -3.2255    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.6489   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -1.4793    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.8382    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.0223   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.8929    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -4.0575   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -2.8174    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -2.5875    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -3.7589    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -2.2530    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.2231    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -1.3622    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    3.3893   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    1.6325   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    1.8207    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    3.5764    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.7692   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    1.8092    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    3.5225    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    3.5748   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    1.8265   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.5755   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.0078    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -0.5821    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.3245   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.2247   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    3.8410    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    3.0227    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    2.0812    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    2.8008   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350    1.3529   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    1.9401   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284421

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
87
26
61
119
64
54
86
143
3
17
7
107
22
25
72
127
16
70
4
126
38
131
53
79
37
5
31
101
28
50
110
102
63
20
55
21
59
52
51
69
113
132
14
76
6
116
88
35
91
105
18
62
96
115
84
65
78
104
49
82
130
124
23
13
122
15
121
30
137
44
66
120
77
134
93
57
12
33
125
103
1
46
94
9
8
29
45
10
73
139
56
80
34
136
68
140
71
108
118
129
48
114
97
133
41
141
106
27
95
11
128
142
36
58
42
117
24
111
40
85
100
39
32
19
67
75
81
74
123
89
138
112
109
60
43
90
92
98
47
83
99
135

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 -0.29
13 0.14
15 -0.29
16 0.28
17 0.66
18 -0.29
19 -0.29
2 -0.57
21 0.28
40 0.15
45 0.15
48 0.15
49 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
5 10 11 13 14 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050A24500000002

>  <PUBCHEM_MMFF94_ENERGY>
7.9063

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17833837066651543568
12769317 202 18410854404078403722
13402501 40 18337675338207556736
14117953 113 16682034731674833677
14251757 17 18334857238107542145
14251757 5 17686354465444700196
14251764 38 18340771429469901148
14428016 6 18337653296683463623
14681490 219 18342170094787649093
14931854 50 18338243639716492996
17093844 170 18339358673551716304
20621476 13 18340207517712694504
21388113 180 18263924508952830468
3014063 31 18411707582056393744
3298306 158 18339076115694269853
5047190 48 17186436283712731496
508706 21 18116429426581158599
54672768 99 18119249712619125516
574716 61 17988917920493831223
6433294 58 18411140199638921440

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
11.17
5.17
1.23
5.34
0.21
0.31
2.05
3.88
-2.4
-1.25
0.84
0.08
1.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
780.564

>  <PUBCHEM_SHAPE_VOLUME>
262.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 506-9, 12-Octadecadienoic acid (Z, Z)- (5280450)
 OpenBabel04122607053D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.1640    0.1939    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -0.7625   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.3128   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.1518    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.5406    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.9047   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.6702   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    2.7876   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    0.8502    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2797   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -2.6178    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    2.5259   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.0881    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -2.8878   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    1.6049   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770    0.7218    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -1.7770    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0486    0.0065    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -0.5651    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -3.2928   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    1.5445   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    0.2512   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    3.2146    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.9320    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    1.3061    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    2.5979    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    2.0841   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.8475   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.3852   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.9135   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    2.6741    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    3.8424   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    1.9001    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    0.5749    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.3719   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.0879   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -3.5029    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -1.7937    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    3.1240   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.3335    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -3.0129    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -3.6830   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.9896   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    1.5207   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.5500    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    1.2447    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -2.6426    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -0.5057    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -4.2190   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -3.4564   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -2.5128   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9139   -0.3540    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280450

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
29
15
38
85
73
27
47
79
21
41
11
66
81
68
20
55
57
25
19
74
2
3
8
80
77
90
40
44
48
33
4
49
84
12
17
45
59
52
64
5
56
34
43
78
50
39
24
61
71
92
65
32
54
13
82
36
67
86
88
37
10
69
42
6
28
14
35
22
58
87
51
53
18
62
9
16
75
7
72
89
93
30
23
91
63
70
46
60
83
76
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 0.66
19 -0.29
2 -0.57
39 0.15
44 0.15
47 0.15
48 0.15
52 0.5
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
5 10 11 13 14 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005092C200000001

>  <PUBCHEM_MMFF94_ENERGY>
5.0719

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
12596602 18 17489588952366036704
13111901 25 18270966856029817963
13533116 47 18410576201508343056
1361 2 18409731746475899754
14251740 57 18058737892594547798
15119646 104 18411139117776765321
16760501 71 18410013251765703603
20028762 73 18272651216841961182
20554085 129 15410898423528885989
20645477 70 18113616781427544536
21197605 99 18337115669356442491
21304303 282 16598753894862530524
21304303 94 18267045945903716660
338550 245 18263644120523412588
3680242 22 18410857646277409258
373842 8 18336548338900480011
5283384 97 18409160009035253709

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
14.71
4.22
0.96
22.08
2.02
-0.02
-1.58
3.19
-3.43
-0.95
-0.11
0.18
-1.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
739.206

>  <PUBCHEM_SHAPE_VOLUME>
250.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 505-9-(1-Methylethylidene)-bicyclo[6.1.0]nonane (534869)
 OpenBabel04122607053D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -0.1625    0.7439   -0.6936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1557   -0.8278   -0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2875   -0.0286   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.6269    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -1.5179    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.7972    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.7968    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.0125    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    0.6155    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.5948   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -1.2725    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    1.2674    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.1746   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.3956   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.2915    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    2.6165    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -2.4750    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.9541    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.6730    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    2.0319   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -2.5758   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -2.2169    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    0.3323    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    0.9803    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -0.3091   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.9390   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -1.2444    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.3652   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.1700    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    1.2507   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    1.3803    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.1489   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  6  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534869

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.16
11 0.14
12 0.14
13 0.1
14 0.1
2 -0.16
3 -0.08
4 0.09
5 0.09
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 8 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008295500000001

>  <PUBCHEM_MMFF94_ENERGY>
24.1929

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163307818232221
10857977 72 17967812764596450351
10980938 120 18413107268684827442
11132069 177 18409725132168169874
11471102 20 18410849923920741629
11471102 22 18335713779145652099
11806522 49 18264486355342470519
12251169 10 18411705357374162681
12696612 119 18410290315657533356
12932764 1 17677046841806501759
14251717 144 18338509841510274359
14325111 11 18411418453226701253
15219456 202 18335416863998947293
15501101 241 18260550013013842996
15536298 74 18273495676205073356
15775835 57 18129665325680504440
161256 15 18337105674972488036
16945 1 18410568513442250462
17834069 15 18410013195925574677
20201158 50 18334574624922371378
20645477 70 18341888602377862079
21501502 16 18409449189489027501
23463225 33 18408601470039625504
23552423 10 18408041831389893093
2748010 2 18123455099776691836
528862 383 18336255821166588666
528886 8 18412819188169682994
53812653 166 18410011018028755704
581208 293 18337666541676658711
63268167 104 18342741810078127784

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
5.26
2
0.77
2.52
0.05
0.03
-0.01
-0.58
-0.57
-0.22
-0.06
-0.02
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.574

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 504-8-Oxabicyclo[5.1.0]oct-5-en-2-ol, 1,4,4-trimethyl (580380)
 OpenBabel04122607053D

 28 29  0  0  1  0  0  0  0  0999 V2000
    1.9872   -1.0067   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    2.2602   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -0.0511    0.1084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1243   -1.4895    0.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6432    1.0130   -0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6104    1.1223    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.1570    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    0.3698    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.9510   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.3047   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.6546   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    0.2262    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.1049    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.8343   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.9710    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    2.1552    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    1.0076    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.9232    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.4846    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -3.0201   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -1.9362   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    0.5773   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.0710   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    1.7024   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    1.2558    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.3779    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -0.1420    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    2.2108   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
580380

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
5
15
10
2
14
12
19
8
6
4
11
18
1
17
13
9
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.29
13 0.1
2 -0.68
20 0.15
21 0.15
28 0.4
3 -0.04
4 0.09
5 0.38
7 0.14
8 0.09
9 -0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
3 7 11 12 hydrophobe
7 3 4 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008DB1C00000003

>  <PUBCHEM_MMFF94_ENERGY>
32.044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18124340236263992191
12382932 28 18342736342542497193
12423570 1 14331432184610357177
12524768 44 18271524182736418534
12696612 119 18335989756353149034
15310529 11 16877668971451579933
15775835 57 18117004483620047964
16945 1 18409166605983499583
18185500 45 18339643334776728455
21040471 1 18340771528233023914
21922407 69 16343406350182985215
23235685 24 18413393141586723480
23419403 2 15803211679067932822
23552423 10 18410295851838924231
241688 4 17906459831072296146
2748010 2 18121779426401260318
369184 2 17203605973944526265
5084963 1 18342454872040211855
528862 383 18116727389752546369
63268167 104 18341886351408615179
66348 1 18122343471608317171

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.61
1.91
1.05
0.58
0.11
0.07
-0.49
0.54
-0.49
-0.24
0.34
-0.15
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.736

>  <PUBCHEM_SHAPE_VOLUME>
137.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 503-8-Methoxy-6,7-methylenedioxycoumarin (13704005)
 OpenBabel04122607053D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.9309    0.7429    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.6537   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    0.9052    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    2.2751    0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8791    0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.2171    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.1531   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.2043   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.1912    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.9281    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -1.8938   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -0.4474    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -1.8920   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.2034   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.2628    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    3.0462   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.9724   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -0.3476   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -0.5343    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.9705   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.7129   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.5972   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    4.0406   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    3.1589   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13704005

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
11 -0.15
12 0.56
13 -0.18
14 -0.14
15 0.71
16 0.28
17 0.15
2 -0.36
20 0.15
21 0.15
3 -0.23
4 -0.36
5 -0.57
6 0.08
7 0.08
8 0.03
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
5 1 2 6 7 12 rings
6 3 8 9 13 14 15 rings
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00D11B4500000001

>  <PUBCHEM_MMFF94_ENERGY>
58.0898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.71

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15457336735256607322
10608611 8 18339640027883973620
10967382 1 18411419561227913394
11132069 177 18343297076461592082
11206711 2 18194689167725851887
11471102 20 18412259536524590479
11806522 49 18268707389045089423
12032990 46 18410863186996321675
12382932 28 18412265046930656115
12730499 353 16819394546496896917
13132413 78 18340490087695316061
13140716 1 18195242458651356336
14325111 11 18412263926081296250
14614273 12 18264204721050906957
15196674 1 18412263925938936395
15375462 6 18411138009115988302
15442244 35 18121779422560467338
15536298 74 18272373057727442238
16945 1 18194401087137204659
17844478 74 18334303037018242435
193761 8 17978510823787856787
19591789 44 15886319966244372947
20510252 161 18342456997954123704
20588541 1 18412828022701295370
21029758 11 18342451586801557153
21029758 27 18190187964996180765
21267235 1 18411710893091700078
21501502 16 18267868281030736114
21524375 3 17250057917693451133
2334 1 18411701032062832435
23402539 116 18342729762658095182
23463225 33 18410013255764843054
23559900 14 18269832009283753786
238 59 16166061442578262365
25610 137 18410014333748743908
2748010 2 18412263956246411079
3071541 158 18189612916178149581
335352 9 18051413963620997087
34934 24 18411129260262383431
350125 39 18266746766475491112
353137 74 18335978675332250609
5104073 3 18412265012708185506
528886 8 18413102891986786298
537710 114 18337961185049609141
53812653 166 18272649094937667010
7364860 26 17908423902600716737
81228 2 18262246516648701385

>  <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.63
2.57
0.64
1.8
1.39
-0.03
-0.54
0.16
-0.74
-0.38
-0.04
0.08
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
670.181

>  <PUBCHEM_SHAPE_VOLUME>
159.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 502-8-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one (676953)
 OpenBabel04122607053D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.4442   -1.1036    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.9509    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -1.2159    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    1.9739   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    1.4226    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.0386   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.3529   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.3638    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -1.0074   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.6864   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.0579    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.3974    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.9821   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -0.3595   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    2.8430    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    2.3528   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    1.0504    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    2.2456    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    0.5577   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    0.3150   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -2.1962    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.7728   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -2.1461    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.5723   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -1.0802    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.3068    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.1754   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
676953

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.28
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
3 -0.55
4 0.14
6 -0.14
7 0.06
8 0.12
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 6 8 10 11 12 13 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000A545900000001

>  <PUBCHEM_MMFF94_ENERGY>
52.5298

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459793629418179
11132069 177 18338514145130645992
11769659 78 18410007762438231548
11806522 49 18336826493724318270
12032990 46 18410577322388733762
12251169 10 18340775844886289569
12932764 1 17458617891628338733
14144814 61 18410009905827450410
14325111 11 18410856572630524292
14911166 2 18337099082508892725
14965852 173 18411981342929092257
15196674 1 18410574019527202165
15375462 189 18113900407918431802
15442244 35 18410294683686850048
15536298 74 18342457084328294400
16945 1 18338235942729208181
17804303 29 18342741806004699800
18522853 276 18413106169099366209
200 152 18059563711810723375
20201158 50 18412543180496598455
20281475 54 18335984182039577598
20871998 184 18202563955919153767
21267235 1 18410302418733227915
21501502 16 18410300236884605804
21501925 9 18338789113310855656
221490 88 18190747620393207554
2334 1 18338237192612144589
23402539 116 18201147798507903719
23463225 33 18336547131813507980
23552423 10 18260831543967708957
23559900 14 18198338460647756366
2748010 2 18338512057713321069
3312278 4 18410011009475783403
5104073 3 18411418423309546224
5493415 88 18341046406129483521
6333449 129 18341610378337693237
7364860 26 18197779002038893432
75552 356 18412545375335558925
8809292 202 18261115200877626387

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.57
1.97
0.63
3.91
0.22
0
-1.98
-0.07
-1.17
0.04
-0.09
0.06
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573.695

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 501-8-Hexadecenal, 14-methyl-, (Z)- (5364688)
 OpenBabel04122607053D

 50 49  0  0  1  0  0  0  0  0999 V2000
   -6.4765    2.9665    0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.7045   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2404    0.4380    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -0.1747   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.4455   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593    2.3049    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    1.4247   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -2.0762   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.7281    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -1.9476    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.4320   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.6283    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -2.2288    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -3.3566   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    0.8171    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -3.4244    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.1554   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7318    2.3746   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.4565   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.6762    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -0.3122    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.5584   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4372   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -1.2074    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.1768    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    1.6180    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    3.2292    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    0.5977   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.1759   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    2.3080   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.3455   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -2.3021   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.8872    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.1484    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.7941   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -2.8272    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -1.2928   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.2845   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    1.7214    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    3.1958    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    3.2336    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.3409    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -2.4300    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -4.2726   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    0.6606    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    1.6692    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -4.3961    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    1.3594   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    0.3248   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    2.7075   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  6  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364688

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
7
48
20
51
5
36
32
46
27
6
41
19
30
23
10
47
16
12
24
29
8
17
50
34
42
52
15
43
35
38
11
3
37
33
26
45
28
13
18
14
53
40
39
9
21
49
31
2
4
25
44

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.14
14 -0.29
16 -0.29
17 0.06
18 0.45
44 0.15
47 0.15
50 0.06
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051DBD000000001

>  <PUBCHEM_MMFF94_ENERGY>
7.5434

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10981352 41 10737291267977287305
11954058 11 9583222960200380339
13103583 49 16009027358306596554
13383661 66 11386909053444147672
13911852 28 9439398021888251555
13955234 65 17607809392611489979
14123256 34 9367351456725011413
14223995 32 18340481270613117936
14251764 30 9079121071983313265
14251764 75 18261117374072984221
14429114 114 18266175033641822069
1768 210 18338498825362045037
17834072 32 18335423508081434094
193927 3 8502111629688090010
20398071 356 9367339354219405837
20843269 155 10807673138075940932
21095086 4 8286211586165894688
21401589 2 18186811300516045051
21585481 104 15912505531708512889
270888 7 18408885148218345687
2748736 6 18409158931014507525
2838139 119 18342733057156590838
3246875 12 18334861641161430451
393628 194 18335983172443604917
5104073 3 17894351055967078467
56633871 153 11241974797724057273
59682541 52 17059783217338797302
7062679 13 10519992542969746390
7970288 3 9511464411592096173
8217 86 9439134173647156402
9981440 41 18262240031222217914

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
18.71
4.56
1.28
11.88
1.54
0.05
-27.44
-0.99
0.96
1
-1.82
-0.6
1.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
667.249

>  <PUBCHEM_SHAPE_VOLUME>
230.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID 853_4815
 OpenBabel04122607053D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -1.1501    0.2156    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    0.0789    0.8336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5706    1.3724    0.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8279    1.2654   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6088    0.3363    0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1065   -1.0316    0.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3602   -1.1963    0.4560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1324   -1.7876   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -1.2768   -0.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5039   -0.0212    0.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3463   -1.1031    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.3449   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590    1.8975   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    1.8339   -0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -2.1207    1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -0.7677   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.5888   -2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.5375   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4849    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    1.9237    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.4738    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    0.1751   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0440    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -0.7072    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.4074    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    2.1141    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.2447   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    0.4992    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -1.8729    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -1.4563   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -2.8761   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -1.2340   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -1.8473    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    2.1599    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.0295    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    2.6066    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -1.4988    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -0.3679    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.2375    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.7236   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  6  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  1  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  6  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  1  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$
