NMPC 1000-Elemicin (10248)
  -OEChem-12012313263D

 31 31  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

$$$$
