NMPC 500-8,9-dehydrocycloisolongifolene (594593)
 OpenBabel03282619383D

 37 40  0  0  1  0  0  0  0  0999 V2000
    0.4161   -0.5918   -0.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5039    0.5831   -0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2651   -0.4333   -1.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8513    0.2797    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.2871    0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3591   -1.6559    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.3933   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.3461    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    1.9108   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    0.9432   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9386   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.6652    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    2.1063   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.1747    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.5446   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -0.2256   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.8857    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -1.5474    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.6690    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -2.4017   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.0596   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    2.7758   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.7317   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    1.2564   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    2.0108   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    0.4903   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    0.8644   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.3755    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.2070    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    1.7521    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    3.1130   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    0.0532    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.6346    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.0878    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -1.7216   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -1.3788   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.4653    0.2157 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  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  1  1  1  0  0  0
  3  7  1  0  0  0  0
  3 16  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  1  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 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  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
 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>
594593

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.14
13 -0.29
16 0.1
2 -0.05
22 0.15
3 -0.19
31 0.15
4 0.09
6 0.09
7 0.09
8 0.09
9 -0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 4 11 12 hydrophobe
3 8 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 8 9 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>
000912A100000001

>  <PUBCHEM_MMFF94_ENERGY>
69.4491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.463

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18410860987761647265
12326174 3 17968365866585325504
12382932 28 18335976558325018920
12423570 1 10918807946009959423
12491281 212 17988382406522211184
12524768 44 18410573976814756790
12808571 1 17985857940751846441
13024252 1 17168427038946914647
13172582 1 18340212881836800777
13898156 1 17987236809900461389
144361 1 18343021068777782464
14993402 34 18341614767799590325
15557651 10 17841712911301227234
15881359 60 18121189048829203109
16945 1 18266189335169975255
21501502 16 18189611812139166469
22344851 262 18201139019088484534
23236772 104 18050862300815320681
2334 1 18335984284591181150
23419403 2 16328987457854849001
241688 4 18339351968643225082
2748010 2 18335140916207179854
369184 2 17822279214994588539
5084963 1 18200593583869128675
528886 8 18410014347018754694
63268167 104 18410578400388686272

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.64
1.96
1.4
0.26
0.34
0.43
0.08
0.33
0.34
-0.31
-0.2
-0.11
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
687.797

>  <PUBCHEM_SHAPE_VOLUME>
169.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_499-8,8-dimethyl-2H,8H-pyrano-(3,2-gamma)-chromen-2-one(65188)
 OpenBabel03282619383D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.1483    1.1425   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    1.2486   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.3211    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.4496    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.4175   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -0.9804   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -1.0591   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    0.9190    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712    0.9218   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -1.7350   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -1.6442   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    1.1529   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.9135   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.4758   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -1.5556    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.8175    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    0.6566    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -1.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.5013    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.0124    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6304    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.6352   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    2.0153   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.5043   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -2.8182   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.7323    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.2391   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -2.6386    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -1.2896    0.0034 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 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  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 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65188

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.18
11 -0.15
12 -0.15
13 0.03
14 0.08
15 -0.18
16 -0.14
17 0.71
18 0.15
2 -0.23
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 0.42
5 0.08
6 0.03
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
3 4 8 9 hydrophobe
6 1 4 5 6 7 10 rings
6 2 13 14 15 16 17 rings
6 5 6 11 12 13 14 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>
0000FEA400000001

>  <PUBCHEM_MMFF94_ENERGY>
57.4439

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260823800463336933
10608611 8 18409444795347314508
10967382 1 18410856516901366534
11132069 177 18408316692132662072
11471102 20 18411695470222297238
11543360 7 15841261640308959060
12236239 1 17917991638612063625
12403814 3 17966969422367316421
13140716 1 18410577279449753651
13221675 6 18410291397788968210
13380535 76 18411699880811221558
13583140 156 16660353797125996865
13675066 3 17821453434644089091
13760787 5 18341892948541561981
14144814 61 18411702071223118787
14289901 80 16298680412125383083
14897335 6 18411415115936801078
14943859 89 18334575737234375115
15196674 1 18410575088995248806
15219456 202 18408886230534429399
15309172 13 18410579453130375627
15375358 24 18410008827711674150
15442244 35 18195809561843524794
15536298 74 18342177756782328318
16945 1 18266740186522432995
18186145 218 18410579452745188822
200 152 17632573851115012671
20645477 56 18259701207491674469
20645477 70 18340764840879617878
21267235 1 18411146839331625218
21501502 16 18411980290620121047
231179 274 17894621531088788725
23402539 116 17632856408381472252
23402655 69 18343016683695294772
23463225 33 18408604755800266366
23559900 14 18342176653308146542
2748010 2 18410578421947925367
296302 2 18410012143362973734
335352 9 18266459802298708350
34934 24 18335975415462641814
350125 39 18266464385519065987
3545911 37 18410294722209492046
4028521 119 18334286544575915125
474 4 17677054676101299420
4990 188 17917441921278555118
5104073 3 18410292523307862010
53812653 166 18342454872198350728
633830 44 18059020483893626583
69090 78 18341608209458531551
7364860 26 18269274573910214982
77779 3 18411421713106807442
9709674 26 18411143562509098238

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.73
1.77
0.79
1.95
0.39
0
-2.56
-0.01
0.25
0
-0.82
-0.15
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
734.288

>  <PUBCHEM_SHAPE_VOLUME>
179.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 498-8,11-Octadecadienoic acid, methyl ester (5319737)
 OpenBabel03282619383D

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.1871    1.1551    2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    2.5988    2.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.1447   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.8984   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.6433   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    2.3942   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.7008   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.1126    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0831   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -0.3841   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -2.9752    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    1.4581   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    3.1495    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.6015   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -3.2493    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -3.2701    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    2.2367   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -2.0413   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -2.9664    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    2.2970    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.2426    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.3047   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    1.8144   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.2375    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    2.7538   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.2045   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    1.5012   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.5289   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    3.0485   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -0.7656   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.1464    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -2.6389   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -2.0296    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    0.2059   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.4991   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.7056   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.0933   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -2.4921    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -3.9365    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.0511   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.3303   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    3.4719    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    4.0500    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.1510   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -3.7178   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -3.7511   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -3.9926    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    2.4151   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.6891   -3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.2064   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.4988    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -2.5216    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.5641    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.1823    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    0.7434    4.1211 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  6  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 13  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  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 11  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 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 17  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  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 44  1  0  0  0  0
 15 19  2  0  0  0  0
 15 45  1  0  0  0  0
 16 18  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
 17 48  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
 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>
5319737

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.14
13 0.06
14 -0.29
15 -0.29
16 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.66
21 0.28
44 0.15
45 0.15
51 0.15
52 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 7 9 12 hydrophobe
3 8 11 15 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>
00512C3900000001

>  <PUBCHEM_MMFF94_ENERGY>
3.7758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 17258203078262175574
11112662 9 16696163688003730433
12539773 59 16473135287655521767
12788726 201 17988373572101823045
13947920 24 17757565414413107212
14251757 17 17833272300043273412
14932702 115 17397005907458240932
19930381 70 12860985367276593660
20397935 3 17910919531839103290
23419403 2 17337887361929208300
238 59 17750238006678855732
238918 7 16686809438501954232
35225 105 17129328384004110097
3524813 1 17689162622336624782
469060 322 17027158688407451094

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
6.05
5.02
2.95
2.82
2.23
-1.95
0.02
5.72
0.74
-1.32
-0.63
-2.7
-1.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
778.978

>  <PUBCHEM_SHAPE_VOLUME>
263.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 497-8, 11-Octadecadienoic Acid (5312487)
 OpenBabel03282619383D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -1.6289   -3.3741    2.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.3501    2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.8482   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.6959   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -0.2961   -2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.7249    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -2.3072   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.1305    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.0343   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    0.5881   -1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    2.8696    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -1.4410   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -3.2310    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    1.7776   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    3.1869    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.1348   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    3.1868    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    1.9822    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.7997    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.5336    2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.4587   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.0238   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.0891   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -2.5061   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -1.1353   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    0.2765   -3.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    0.7926   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.1425    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -1.4894   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.8756   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.0570    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.7161   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    0.5599   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.1049   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    0.9548   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.0208   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    3.8230    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    2.2966    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -1.3753   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -2.0566   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -3.6542    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -4.0577    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    2.5068   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    3.8065   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -1.5625   -3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -3.1308   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -2.2478   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    3.6858    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    3.9173   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    1.2570    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.1892    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -2.9181    3.6581 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  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  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  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 20  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  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 18  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
 19 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312487

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.14
11 0.14
13 0.06
14 -0.29
15 -0.29
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.66
43 0.15
44 0.15
50 0.15
51 0.15
52 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 6 9 12 hydrophobe
3 8 11 15 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>
00510FE700000001

>  <PUBCHEM_MMFF94_ENERGY>
1.1552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

>  <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 14572938998807406851
1361 2 16325943142091436687
14114207 22 14397382889362729380
14251757 17 18199170949235876239
15003188 3 16597311356553989459
19930381 70 17842254145958100951
20600515 1 15944809436751297807
35225 105 17458634435884437995
445580 42 18335712590051796554
445580 8 17262998061350436240
58250162 1 17553179031343572228
9981440 41 17768501113944190072

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.11
5.28
2.8
4.72
1.24
0.89
0.57
-5.02
0.23
3.65
-1.27
-3
1.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
739.11

>  <PUBCHEM_SHAPE_VOLUME>
250.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 496-7-Pentadecyne (549063)
 OpenBabel03282619383D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.2386   -1.7889   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.9560    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -0.5918    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -3.1198   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.6811    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    2.8872   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    1.2146   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.4044   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -3.2808    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.3337    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.0007   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237    0.7636    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    4.5244    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.1062    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -1.1563    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.7032   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -1.6518   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -2.1019    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -1.0203    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.7400    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.3184    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.9859   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -4.0531   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.9360    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.8672    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    2.6374   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    3.7229   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    2.0350   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.9710   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.2308   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -1.3172   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.4701    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -4.1647   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    3.6024    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.5055    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.2714   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.2640    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.8799   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    0.6043    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    1.6988   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    4.2756   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    4.8285    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    5.3799   -0.0885 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  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  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
  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 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  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
 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 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
549063

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
235
379
118
5
322
162
4
508
83
467
203
510
523
201
455
246
431
73
125
373
109
174
19
70
121
410
94
25
158
473
234
502
285
367
3
47
453
165
114
143
53
522
452
77
525
15
102
517
30
441
376
2
147
507
199
354
172
272
103
28
40
475
546
469
12
345
100
440
524
472
119
6
69
535
468
222
16
442
173
80
382
435
501
33
398
154
465
372
547
185
22
330
112
248
405
485
23
521
388
26
90
281
27
96
429
93
339
390
116
88
29
408
56
477
21
419
409
394
48
106
392
89
215
268
230
310
393
9
8
58
424

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
11 0.2
14 -0.2
15 -0.2
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
3 5 6 10 hydrophobe
3 7 11 15 hydrophobe

>  <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>
000860C700000001

>  <PUBCHEM_MMFF94_ENERGY>
-5.0726

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

>  <PUBCHEM_SHAPE_FINGERPRINT>
10429389 16 17841462283718757734
10498660 4 18337952277414096295
12038231 1 17978510836762513932
14123250 116 17841438024720167288
14647877 51 18053381282751640760
15003188 8 16030402534148877264
15006816 218 17402613442202146897
20621476 82 18198038422463560576
20765182 40 18410565190039598120
21141583 151 18342740685123600744
21344244 246 17116055445318716551
23590187 71 18410855417363481966
23590187 85 18339084770079809930
526903 126 18266741268864611251
5312544 6 17186157570595125301
6433294 58 17978232982659947052
69474 34 18119269469785673035

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.57
5.86
0.74
8.44
4.71
-0.01
-0.37
-0.81
-1.12
0.57
-0.04
0.06
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.022

>  <PUBCHEM_SHAPE_VOLUME>
196.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 495-7-Oxabicyclo[4.1.0]heptane, 1-methyl- (224243)
 OpenBabel03282619383D

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.8170    0.7274   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.1625    0.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2425    1.1648    0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1508   -1.4275   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    1.2611    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1984   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.0812    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.2838    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.9924    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.9388    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -2.1026   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.6426   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    1.9904    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.1279   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.9405   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.0017    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3322    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -0.9911   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    0.6742    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -0.6464    1.5909 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  3  1  1  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  1  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  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
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
224243

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.04
3 -0.05
4 0.09
5 0.09
8 0.09
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
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>
00036BF300000002

>  <PUBCHEM_MMFF94_ENERGY>
9.2582

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8698655182349556040
16714656 1 18411422778295503182
16945 1 18411979135247258874
18185500 45 18265893734098686019
21040471 1 18197224654535259073
23552423 10 18261679177518232718
29004967 10 16587738737717986536

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.41
1.5
0.8
0.52
0.09
0.07
0.14
-0.46
-0.36
0.07
0.08
-0.05
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
320.437

>  <PUBCHEM_SHAPE_VOLUME>
94

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 494-7-Octen-2-one (19315)
 OpenBabel03282619383D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8995   -1.2838    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -0.3200   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.4275   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.6523   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.5096   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -0.0587    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.2233   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    0.8263    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    0.0428    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.9566   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.9869    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.0831   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    1.0795    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    1.2890    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.2914   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.1917    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -1.1338   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    0.9295   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    1.4268   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.4752    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    0.2104    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.5986    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.6556    1.4179 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 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  8  1  0  0  0  0
  7  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
19315

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
18 0.15
22 0.15
23 0.15
4 0.06
5 0.14
6 0.45
7 -0.29
8 0.06
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
5 2 3 4 5 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
00004B7300000001

>  <PUBCHEM_MMFF94_ENERGY>
2.9622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17846780719328470597
12932764 1 17703774921326368076
14123238 8 17895194432586955693
14252887 29 18041001726113554346
14325111 11 18410290306904048967
17834076 25 18060139855518737664
18342897 14 18060421321990039921
190213 19 17676206866509850853
20645477 70 18339919316490690094
20719005 15 18410292523064917135
21119208 17 10159700192050543185
21293036 1 8214140750858966855
22485316 2 18187079559799069107
23402539 116 12035719942612525267
449060 50 18334295404835139684

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.85
0.93
0.67
3.01
0.12
0.01
-0.71
1.19
-0.64
0.01
0.25
-0.02
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.01

>  <PUBCHEM_SHAPE_VOLUME>
115.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 493-7-Octadecanone (536430)
 OpenBabel03282619383D

 55 54  0  0  0  0  0  0  0  0999 V2000
    2.9898    1.3502   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -0.5055    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.2621    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    0.4062    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -0.5999    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258   -0.3629    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.2159   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    0.4997   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.6886   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4859   -0.3174    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    0.2284   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.6588   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -0.5860   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    0.1208   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7491    0.5378   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    0.3292    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -0.4344    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0365   -0.2668    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    0.4698    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.1425    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -1.1747   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.9116   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    0.9275    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    1.0731    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.0454   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -1.2262    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.2814   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -0.9948    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -1.0450   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.8595    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    0.8805   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    1.0945   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1740    1.2098    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.3586    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.2924   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5144   -0.8702    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4808   -1.0650   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.9024   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    0.8664    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -1.3465    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -1.2511   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570   -1.2648    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.2062   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039    0.9731    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    0.9924   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7326    1.0731   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7515    1.2985    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248   -1.0608    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915   -1.1118   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0863   -1.0147   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9049    0.3924   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1052   -0.7850    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172    1.1397    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    1.0812   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538   -0.1284    0.1756 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 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 14  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 12  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 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  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 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
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536430

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.06
14 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
5 11 12 13 16 17 hydrophobe

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00082F6E00000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.1471

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 14996283617384387235
14251920 1 18411138030326892155
14344974 52 17632570595598393715
15061470 23 18335419054575082853
15510794 2 18334299759853363307
16120349 18 18335983155864589196
21362267 2 18189041135493432868
232437 2 18410573985220276270
23521765 1 18341895190345685351
23581129 1 18409448085244615015
33684 2 18410573985151457634
67123 10 18342457045203823967
8209 1 18410856559639796071

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
43.15
0.87
0.62
16.03
0.05
0
2.1
-0.92
-0.28
0
0
-0.01
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
696.043

>  <PUBCHEM_SHAPE_VOLUME>
247

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 492_CID_5364440
 OpenBabel03282619383D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.1099    0.2671   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.6074   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598    2.0412    7.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    2.6292    5.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139    2.8100    8.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    2.5956    5.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775    4.2704    8.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    1.1761    5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5999    4.4443    8.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    0.2621    4.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2926    3.7961    9.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.8852    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.5188    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    0.8971    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.8367    3.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -1.3511    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.2025    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    4.3626   10.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.7195   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.7448   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.1495   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    2.0103    7.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464    0.9955    7.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8592    3.6626    5.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    2.0887    4.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9769    2.2831    9.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    2.7863    8.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    3.1650    6.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    3.1300    4.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339    4.7658    9.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759    4.8086    7.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.7041    6.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.2549    5.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285    5.5168    8.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0351    4.0384    7.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    0.1179    4.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -0.7297    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3729    3.9581    9.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1448    2.7106    9.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    1.3886    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.4883    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.0783    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.4248    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    1.9422    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    0.4227    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    1.8590    3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.5385    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.3350    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.8274    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    5.4457   11.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3782    3.9097   11.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585    4.1588   11.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.3015   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -1.2985   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.7516    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.8851   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.5368   -1.1962 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  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 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  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 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 46  1  0  0  0  0
 16 19  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 20  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>
5364440

>  <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-7-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-7-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-7-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-7-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-7-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-7-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/h12-13H,3-11,14-18H2,1-2H3/b13-12+

>  <PUBCHEM_IUPAC_INCHIKEY>
XMONTNNUOWTMGE-OUKQBFOZSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC=CCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC/C=C/CCCCCC(=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 491-7-Octadecadienoic acid (5282756)
 OpenBabel03282619383D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -2.5386    3.4218   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    3.9295    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.7418   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -2.3362   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.3559   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -1.6855   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -1.6976   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -2.2564   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -2.3407    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -2.0927   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -1.7328    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    1.9675    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    1.9487    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    1.3129    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -0.6543    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    2.6710    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.1253    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480   -2.4103    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    2.7486   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    3.4295   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -1.8803   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -0.6614   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -2.2260    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -3.4126   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -3.4289   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -2.2616    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.6031   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.8141   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.6265    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -1.7891   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -3.3216   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -1.7603   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -2.2430    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -3.4152    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -2.7074    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576   -2.4704   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607   -0.6678    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -1.7937   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    3.0051    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.4607    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    2.4170   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.9153    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    1.8974    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.3626    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    0.0070   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    2.1691    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    3.6899    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.7887    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -2.3397    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -3.4691    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1239   -1.9338    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    3.3060   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.7366   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    3.8636   -1.9823 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 11  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 18  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  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 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 17  2  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
 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 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282756

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
14 0.14
15 -0.29
17 -0.29
19 0.06
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 18 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 12 14 17 hydrophobe
3 13 16 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>
00509BC400000003

>  <PUBCHEM_MMFF94_ENERGY>
0.2429

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18122908625450297181
10688039 33 18334580156697849702
108634 29 17912359823853316102
12422481 6 18343311362097656641
13075007 39 18117569650293864563
13402501 40 18270110219604998893
13561361 72 18337107874169862417
13965767 371 17771043176311442738
15420108 30 17557701662314202526
18785283 64 17904212769093374099
19319366 153 14598892249464066798
20621476 7 18270677683389752058
508706 21 18265608789173574269
5283268 108 18409731802299911762
5312544 6 16609403836707111479

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.24
5.69
1.79
11.36
6.02
0.03
-9.23
-5.1
3.1
2.01
-0.59
0.54
4.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
733.57

>  <PUBCHEM_SHAPE_VOLUME>
252.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 490-7-methoxy-2,2-dimethyl-2H-1-benzopyran (28619)
 OpenBabel03282619383D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.3038    1.0998    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.4252    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -1.0847    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    0.3574   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    0.9055   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.9061    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -1.0389   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -1.7769    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    1.0743   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.3982   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.9947   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    0.3433    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -1.6279    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832    2.0000   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.6096   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.5025   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.6105    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    2.0006    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    0.5032    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.8602    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    2.1617   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.8000    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.2590   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -0.2588    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    1.0600    0.0007 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
  2 12  1  0  0  0  0
  2 14  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
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  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  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28619

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.28
15 0.15
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
3 0.42
4 -0.29
5 0.08
8 0.03
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
6 1 3 4 5 8 9 rings
6 5 8 10 11 12 13 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>
00006FCB00000001

>  <PUBCHEM_MMFF94_ENERGY>
50.5326

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570721235100348
11132069 177 18409160030847654744
11543360 7 15697709411082537632
12382932 28 18411420604841526635
12491281 212 18271815604999532475
12932764 1 17968099672680481659
13024252 1 15719387365451065347
13214271 11 17095523997908416341
13380535 21 18411430504794261442
13380535 76 18411416211333043454
13897977 150 18411698789852215317
14144814 61 18411982442382606945
14325111 11 18410855477550741024
14897335 6 18411131429120530750
15219456 202 18187928326740573327
15309172 13 18409172103594425107
15536298 74 18271808982661387958
15775835 57 18411141328898633857
16945 1 18266458702723724647
17844478 74 17895207571224314529
18186145 218 18341337716829059452
200 152 18059565941020283639
20279233 1 17967816020371382913
20645477 70 18264762164872189567
20715346 28 17895200943952587759
21501502 16 18412541007174873626
23402539 116 17775000180682894572
23402655 69 18269822156644348269
23463225 33 18334290964245013962
23559900 14 18272936051316182780
25 1 18411699850703862638
2748010 2 18410863161052438198
305870 269 17895185576275130130
5104073 3 18410291450003608578
528886 8 18411412921245364714
53812653 166 18342737433833409840
63268167 104 18411134701969844027
6333449 129 18341331179625155647
7364860 26 18269838610485106926

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.62
1.68
0.84
3.95
0.59
0
-2.27
0
-0.22
0
-0.78
-0.2
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
590.107

>  <PUBCHEM_SHAPE_VOLUME>
155.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_489_7-epi-beta-Eudesmol_CID_12309820
 OpenBabel03282619383D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -1.7757   -0.1004    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.0567   -0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6032   -0.4618   -0.0643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7845    0.0013   -0.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5108   -0.8461   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.8889    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.5026   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    1.4038    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -1.3016   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -0.3981    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.5167    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.4394   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.9726    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.8936    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    0.4170    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -2.2523   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -0.6736    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.2012   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.6956   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -1.9169   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    2.9505   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    1.8452    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    2.1249   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    1.7784   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    1.2909    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    2.4557    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    0.7410    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    0.7579    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    1.2552   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.5050   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.8826   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.2542    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.5532    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -2.1433    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -2.2154   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -2.5023    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    1.4560    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001    0.0163    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.3953   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.5042   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -2.8074   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.3649    2.2957 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  1  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  1  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>
12309820

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
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>
00BBD53C00000004

>  <PUBCHEM_MMFF94_ENERGY>
51.835

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18263651812910111804
11471102 22 18410003351833885930
12251169 10 18412546526661075043
12382932 28 18412822512342592291
12423570 1 18336255829645863908
12696612 119 18334292101983982156
13172582 1 18343014527674433598
14115302 16 15719395027314012675
14178342 30 18269552896148471251
14817 1 9973590755380420876
15219456 202 18339914914080249812
15309172 13 18128802205232265904
15775835 57 18131064982560476968
16945 1 18201421568007427380
17844478 74 18335698317110463720
17990270 104 18187651344188897509
18981168 100 14404633043065824841
19049666 15 18049996701717297439
20201158 50 18260260845914352339
20361792 2 16008745814409721783
20511035 2 18270397161874767069
20559304 39 18341340001614471769
21501502 16 18115593776268842021
21501925 9 18334852878911012787
21730867 7 18343581850094485818
22721475 48 18333734597896195675
232386 152 17095238094888975810
23388829 49 17910096242543313631
23559900 14 18189618241879723686
2748010 2 18125147252308596452
296302 2 18411976979326767697
568465 68 18199470046210208074
598444 67 17977953380119548759
7364860 26 18131637768258012014
81228 2 17971196928269411789

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.19
2.13
1.32
2
0.32
-0.08
1.07
1.64
-0.57
-0.4
-0.34
-0.11
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.482

>  <PUBCHEM_SHAPE_VOLUME>
185.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 488-7,9-di-ter-butyl-1-oxospiro-(4,5)-deca-6,9-diene-2,8-dione (545303)
 OpenBabel03282619383D

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.3055   -0.7090    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    0.6138    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835   -0.7020    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.4595   -0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2126   -0.6968   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.1364   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.3380   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -2.1632    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    2.7692    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.4534   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    0.9661   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.2976   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.3015   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -0.6013    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.9946   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.9869    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -3.5746    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.9931    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.1121   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    3.6893    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -0.1375   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.7594   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.4817   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    1.6890   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    0.7656   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -0.8989   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -1.1067   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.8486   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -1.9554   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -2.8183    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -1.9813    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -1.0738    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -3.7690    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -3.7800   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -4.3291    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    2.6400    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    4.0630    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    2.5081    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    4.1940   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    2.8208   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    2.6496   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    4.7394    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    3.5280    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    3.6020   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  1  1  1  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 13  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 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 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
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 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
 16 30  1  0  0  0  0
 16 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
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
545303

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.29
11 -0.29
12 0.54
13 0.06
14 0.66
2 -0.57
23 0.15
24 0.15
3 -0.57
4 0.56
6 -0.12
7 -0.12
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_CONFORMER_ID>
0008521700000001

>  <PUBCHEM_MMFF94_ENERGY>
52.8726

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17260790280841359380
10319926 262 18197191717560195378
10989021 7 18196941191110094111
1100329 8 18411703210022649921
11578080 2 17389069499279043644
11582403 64 16691550064731920016
11680986 33 18122337154233703161
121448 382 18052798274546235396
12160290 23 18266470818815696485
12173636 292 17979356352614683684
12532896 13 17981607065616552284
12553582 1 18267035014326087958
12788726 201 18261684730953086170
13083527 12 17548111777330446482
13140716 1 18339083786585047017
13149001 5 18192683818005669605
133893 2 17689725572448022259
13538477 17 18187651267264601606
13583140 156 16733846159322920964
13681431 1 18052822743032540031
14022347 108 18121251832635197447
14081887 123 18340751694448565442
14178342 30 18262510370034109538
14181834 199 17835794579595838727
14787075 74 17755022235527833228
14790565 3 18195266446065738481
14844126 61 18335124389579831042
15042514 8 18336552611917776579
15309172 13 17906465319925027448
15490181 7 17620480103756874237
16752209 62 18263070037999039527
16945 1 18339086990451184614
17357779 13 18129646599844439023
1813 80 18198356228073210167
19591789 44 17764325941633286895
19868273 325 18339085985429097271
20097449 115 18266184009378918754
20510252 161 18198056984763788656
20600515 1 18271810193325194515
20645477 70 17548132685695850655
20905425 154 18052267476844709548
21029758 11 18268983349130486383
21041028 32 18195829550758230313
21524375 3 17693096266781315765
21650355 55 18410282632056142386
21731228 192 17833271917622002416
22112679 90 18196400171027460669
22956985 138 17181076152063908490
23184049 29 18410012160938644204
2334 1 18195251245948637285
23366157 5 17612311161927929839
23402539 116 18270666606864222887
23419403 2 17486741290528018369
23557571 272 18344149198405570204
23558518 356 17975977561988124151
23559900 14 17984426227449683134
257057 1 18266169720012058486
2748010 2 18268423710428012741
3071541 236 18191300481547636648
3084891 72 18337946805910890071
3091708 16 9205900230159033000
350125 39 17618517484080640067
352729 6 18049441444045145346
458136 41 17260215210226510672
58807428 26 17833831564766600778
5902787 121 18121221136646260194
6442390 28 17767987349798078185
7364860 26 17621328260918634359
7615 1 17894920607490286084
81228 2 18341059535849587187
90316 7 18410576205792228090
9981440 41 17615955617741168704

>  <PUBCHEM_SHAPE_MULTIPOLES>
393.98
5.41
4.44
1.19
4.44
3.77
-0.01
-4.4
0.54
-2.9
0.17
0.05
0
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
834.224

>  <PUBCHEM_SHAPE_VOLUME>
222.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 487_CID_541562
 OpenBabel03282619383D

 90 94  0  0  1  0  0  0  0  0999 V2000
    1.1749   -0.0619   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -0.7498   -0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    3.6770   -2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    3.6558   -2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.5705    0.1917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6660   -1.9534    0.7521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0966   -0.0688   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5107    0.4026    0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5773   -2.9523    0.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3779    1.4417    0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0521    2.3014    0.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1460    1.7273    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -1.0118    0.3462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1292   -4.0406   -0.3541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9755   -2.4805    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.7403    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -4.1918    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    3.8529    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.0753   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -1.7374    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -3.5129    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    1.3935    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -3.6552   -1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2725    4.2341   -0.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6144    3.6137   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    4.6743    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    4.3262    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -4.6774   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -3.3151   -2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -6.1328   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    3.2671   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -6.4283   -3.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -5.9681   -4.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.1012   -3.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -6.8144   -5.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -5.9827   -5.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -0.0155   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.1270    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    2.1214   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.3610    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.6335    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6687   -4.6548   -2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -2.2912   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -3.3033   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -4.0004   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -6.7661   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -6.4559   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0126   -5.9854   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -4.9327   -4.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.0953   -3.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    2.1659   -4.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    1.1689   -3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7021   -6.7135   -5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -5.3000   -4.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -5.6388   -6.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 71  1  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  1  0  0  0
  6  9  1  1  0  0  0
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  7 37  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10  7  1  6  0  0  0
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 11 18  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
 13  7  1  6  0  0  0
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 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
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 18 27  1  0  0  0  0
 19 25  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
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 61  1  6  0  0  0
 24 25  1  0  0  0  0
 24 62  1  6  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  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
 27 70  1  0  0  0  0
 28 30  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 32  1  0  0  0  0
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 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
541562

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
881

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICCAAABgAIAACQCAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[15-(1,5-dimethylhexyl)-12-hydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [12-hydroxy-6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[12-hydroxy-6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-2-oxapentacyclo[9.7.0.0<SUP>1,3</SUP>.0<SUP>5,10</SUP>.0<SUP>14,18</SUP>]octadecan-7-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[12-hydroxy-6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-12-oxidanyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [15-(1,5-dimethylhexyl)-12-hydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O4/c1-19(2)11-10-12-20(3)22-13-16-31(9)30(22,8)18-23(34)27-29(7)15-14-25(35-21(4)33)28(5,6)24(29)17-26-32(27,31)36-26/h19-20,22-27,34H,10-18H2,1-9H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FRTKIPFUELVLHQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
502.40221020

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H54O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
502.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2(C1(CC(C3C24C(O4)CC5C3(CCC(C5(C)C)OC(=O)C)C)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2(C1(CC(C3C24C(O4)CC5C3(CCC(C5(C)C)OC(=O)C)C)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
59.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.40221020

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

>  <PUBCHEM_BOND_DEF_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  22  3
11  12  3
14  17  3
13  2  3
23  29  3
24  3  3
5  8  3
6  20  3
7  13  3
8  12  3
9  21  3

$$$$
NMPC 486-7,11-Hexadecadienal (543335)
 OpenBabel03282619383D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -5.5209   -0.8056    0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.8707   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.6906    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    0.8407    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    2.6981   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946    1.0319   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    2.5233    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -2.6786   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.0829    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6147    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7403   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    2.2718   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -3.8928    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.4364   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4378    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -3.9273   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    0.0429    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    2.8799   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    1.7991   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    0.6723   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    1.7781    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    0.9119    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -0.1710   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.5891   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    3.7179   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720    2.0352   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    0.9274   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -1.7621   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.7020   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    2.6112    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    2.1764    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    2.8919   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -3.5280   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.5943    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    0.7023    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    0.6702   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.1972   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -3.8681    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -4.8137   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.4079   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.4704    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -3.0319   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -4.8016   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -3.9851   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    0.1370   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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 17  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  3  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  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 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 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 37  1  0  0  0  0
 13 16  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 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>
543335

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.14
11 0.14
12 -0.29
14 -0.29
15 -0.29
17 0.45
30 0.15
37 0.15
40 0.15
41 0.15
45 0.06
5 0.14
6 0.06
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

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

>  <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>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00084A6700000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.9889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18337114557022988771
12596602 18 17203611514421164313
13402501 40 18335141985685763051
14251705 54 17978226059129798660
15110567 62 18410576154268321161
152267 14 17041472818157839747
19930381 70 18193837042146295611
20645477 70 18260828202489025096
21197605 99 18268152139831029043
21304303 94 18266765583128532284
33824 294 18410290303152835824
338550 245 18191026900805082533
5283384 97 18341035351421578341
556388 4 18264486179037548480
653340 110 17549531259953569880

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
10.93
5.34
0.74
13.56
5.49
0.01
-2.61
1.16
-2.21
-0.43
0.16
0.02
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.282

>  <PUBCHEM_SHAPE_VOLUME>
217.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_485_Gossyplure_CID_5363265
 OpenBabel03282619383D

 52 51  0  0  0  0  0  0  0  0999 V2000
    4.8967   -0.1455   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    0.2030    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    1.5963   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    1.5246   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.4207   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.7039   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    1.9700    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    0.6398    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    2.8403    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    0.9758    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119    2.3861    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.0154    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -2.5434   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -2.2441    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -2.4351   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -1.3680    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -2.3725    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -2.7510   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.2839    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -1.1325    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.0167   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.5778   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    2.5423   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.0770    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    2.3932   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    3.4693   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.3150   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    1.1309   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.9159   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    2.0235    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.6521    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    0.1907    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    3.8916    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    0.5255   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017    1.0472   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    3.1057    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.0207    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471    0.4021    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -3.5523   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -1.8464   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -1.2660    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.9635    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -3.1296    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -1.4255   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -1.5482    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -3.3408    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -3.7684   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.0540   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -2.6687   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -0.6557   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -1.2366    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -2.1267    0.0257 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 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 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  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
 12 16  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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  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 46  1  0  0  0  0
 18 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
 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>
5363265

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.14
11 -0.29
12 0.14
14 0.14
16 -0.29
17 -0.29
19 0.66
2 -0.57
20 0.06
33 0.15
36 0.15
45 0.15
46 0.15
7 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe
4 10 11 12 16 hydrophobe
4 13 14 15 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>
0051D64100000006

>  <PUBCHEM_MMFF94_ENERGY>
7.7006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17609517260222560413
10939801 23 18194126437507177172
11524674 6 18059850627994124509
12422481 6 18411420575183417906
12523318 42 18412262818080539257
12633257 1 17560245863152966696
12717326 150 15505714714065489826
12838863 1 18339917217080000391
12839892 36 18410297986395277613
14251751 18 18411139164467628568
14251764 30 15864069926727380907
14647877 51 17981897345318931302
15042514 8 18335139774057511812
16110190 28 18337110167798364940
19319366 153 16747359531027132325
21795232 338 18272081743734608206
229767 44 18413108393982674398
238918 7 18201447955912409431
559249 180 17967816025173382641

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
14.51
3.91
1.49
24.85
0.66
0.25
3.03
-8.66
-4.84
1.17
0.65
0.4
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
738.454

>  <PUBCHEM_SHAPE_VOLUME>
250.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 484-7,11-Dimethyldodeca-2,6,10-trien-1-ol (5365866)
 OpenBabel03282619383D

 39 38  0  0  0  0  0  0  0  0999 V2000
    3.0859    2.9685   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.7022   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.9745   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.3798   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -2.3840    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -2.0964    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.1122    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.8170   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -2.1250   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    1.5030    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -0.2660    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    2.6809    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.2061    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.0158    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.8487   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.5265   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7221    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.3866   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -0.2850   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -2.9924    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -3.0031    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.9615    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.5363    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.4019    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    1.1414   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -2.8387   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.1649   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.4957   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -0.7368   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    3.5794    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    2.8983    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    2.4889    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.0138    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    2.0586    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009    0.3301    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    1.4884    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    1.2962   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    2.2111   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    3.5004   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  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  6  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 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 10  2  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 13  1  0  0  0  0
 11 14  2  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 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5365866

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.28
11 -0.29
12 0.14
13 0.14
14 -0.29
15 0.42
2 0.14
22 0.15
25 0.15
29 0.15
3 -0.28
36 0.15
39 0.4
4 0.14
5 0.14
6 -0.29
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe
4 5 6 7 11 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>
0051E06A00000004

>  <PUBCHEM_MMFF94_ENERGY>
8.6263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.466

>  <PUBCHEM_SHAPE_FINGERPRINT>
12696612 119 18050003298961267315
14123250 116 18195819689128898080
14251711 518 17908969251656612486
14251757 17 17413345431999183132
14787075 74 17612026379911368863
14817 1 17251224907415108894
15279307 12 18409734001355088564
15775835 57 18058999580319367619
17357990 137 18340198584022768522
17859628 37 17331957223126334805
19930374 2 16608547781194750946
20510252 161 17249491046814294042
21141583 151 17691975177517971628
23557571 272 17556549330735781010
2803657 2 18198032890034070673
31174 14 17896329004227967465
353137 74 18046337810614533452
4175511 71 18046901576817911098
44154327 71 18412831261549871769
526903 126 17977943814969320272
568465 68 16300631912047359986
58999712 78 18338508621602113287
5939293 188 17977388226684646932
6992083 37 17978201908191570482

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.9
3.65
1.55
1.69
1.32
0.09
2.72
-1.1
-1.56
0.5
-0.18
-0.38
-1.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.296

>  <PUBCHEM_SHAPE_VOLUME>
189.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 483-7,10-hexadecadienal (549031)
 OpenBabel03282619383D

 45 44  0  0  0  0  0  0  0  0999 V2000
    1.0109    2.2609    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.7518   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    1.1350   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    2.2755    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.8380   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -0.3750    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.1193   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -2.0642    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.8079   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.9632    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.2565   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -2.4948   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -2.9374    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -1.8277    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    1.2275   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -2.5330    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    2.0242    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    1.0187   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    2.5859   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.8904   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    0.8934   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.9855    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    1.4458    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.0797   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.0232   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -1.2124   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -0.0987    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.1230    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069   -0.4485   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -2.8967    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.8389    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.5493   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    1.6642   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    3.3063    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    3.8365    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.6105   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -2.7796   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -3.8067    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -3.2558   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -1.4742    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    0.4061   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    2.0756   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    1.5274    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.2566    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.1020    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  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  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  3  0  0  0
 11 36  1  0  0  0  0
 12 16  2  3  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  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 41  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
M  END
>  <PUBCHEM_COMPOUND_CID>
549031

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.06
11 -0.29
12 -0.29
13 0.28
14 -0.29
16 -0.29
17 0.45
36 0.15
37 0.15
40 0.15
44 0.15
45 0.06
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
3 2 4 10 hydrophobe
3 3 7 11 hydrophobe
5 5 6 8 9 12 hydrophobe

>  <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>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000860A700000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.165

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411421696079977530
10759866 29 18113612370580112194
108634 29 18342186578935103630
13402501 40 18340205318362378331
14123250 116 18126853689912263897
14251745 187 18342730806334862402
14251757 5 18263928907146885106
14251764 38 18268995289408763478
14251764 75 17981333291843985273
14363568 33 17254857775405861705
14647877 51 17982729972554214776
14765038 42 18128839511075983105
14790565 3 17765437539763933321
14931854 50 18410847750983639213
20765182 40 18339352063728455312
21095088 737 18341054038370537328
21141583 151 18271806757319611570
3524813 1 18261102019781244151
44154327 71 17333366797608039713
526903 126 18267022752420655099
59567204 34 18337956817917513516
6299153 45 18114736041968660002

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
9.82
4.17
0.98
12.58
0.33
0.02
-3.36
3.08
-1.69
-1.13
-0.42
-0.35
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.73

>  <PUBCHEM_SHAPE_VOLUME>
216.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 482-7 Acetic acid, propyl ester (7997)
 OpenBabel03282619383D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.3301   -0.5326    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.3259    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.5742    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.3019    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    0.2523   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.1137   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.8869   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -1.2406   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -1.2284    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.9387   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.9372    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.8841   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.4024   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.8980    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -1.5056   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.5063    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.3610   -0.0053 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  6  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  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  7  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
M  END
>  <PUBCHEM_COMPOUND_CID>
7997

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
6 0.66
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <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>
00001F3D00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.9805

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14405180655949299699
12932741 1 17821734969776663803
12932764 1 17313094259517355091
14325111 11 18410856590079178467
14390081 3 18411698824623624697
29004967 10 18412545388378800930
3248919 1 17132123445983951559
5460574 1 9223232944629071171

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.88
1.01
0.59
2.12
0.16
0
-0.38
0.01
-0.5
0
0.03
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
235.286

>  <PUBCHEM_SHAPE_VOLUME>
86.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 481-6-O-feruloyl-glucose (71307318)
 OpenBabel03282619383D

 45 45  0  0  1  0  0  0  0  0999 V2000
    4.9953   -2.2703   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742    0.1111   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -2.1217    1.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.9609    0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    1.6250    1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    3.5298   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -1.6859   -1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801    0.7065   -1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2353    1.1235    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -1.0977    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2507    0.1493   -0.5275 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -1.0971    0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8304    1.5112    0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3492   -1.4023   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    2.6925   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.1675   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.6496    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -0.2490    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -0.7358   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.0031   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.0399    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    0.4641   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619    0.6733    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    0.4214    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661    0.4671   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -1.2211    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.0543   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.1625    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    1.6030    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -2.4781   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.8590   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -3.0390    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    0.7845   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -2.1058    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.7668   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    1.4795    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.1959    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -1.1798   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -0.1744   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.2416    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.5762    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1385    1.2090    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    0.7112   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.5898   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    1.1290   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  1  0  0  0
 11 13  1  0  0  0  0
 11 27  1  6  0  0  0
 12 14  1  0  0  0  0
 12 28  1  1  0  0  0
 13 15  1  0  0  0  0
 13 29  1  1  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 41  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  END
>  <PUBCHEM_COMPOUND_CID>
71307318

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.28
11 0.28
12 0.28
13 0.34
14 0.28
15 0.45
16 0.71
17 -0.14
18 0.03
19 -0.18
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 0.08
24 -0.15
25 0.28
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.06
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.45
5 -0.68
6 -0.57
7 -0.57
8 -0.36
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 18 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
50

>  <PUBCHEM_CONFORMER_ID>
0440103600000002

>  <PUBCHEM_MMFF94_ENERGY>
68.7038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
65.999

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17095245838546120831
10319926 262 16008753524387766581
10554248 39 18131346371601094574
10638233 991 18273216395740704737
10670039 82 17131559353421595552
10906281 52 17989219126987921779
11101153 10 18412545401591393465
11991303 11 17917418857062349975
12596602 18 18335990830401338051
13533116 47 17823133441367696962
13668630 136 11959732676546919613
13878862 14 18336811049175124004
13955234 65 18040710321790401018
14251740 57 12757415139069752080
14251764 75 18193847157374935796
14347332 77 8286210435019473079
14429380 56 18336533980460254421
14528608 73 17203886357878477851
14840074 17 18343022207245205805
15183329 4 16917355839551267136
15326921 28 13913978174869868903
15348495 7 17313393365049921113
15510800 12 11240012165632653716
155225 6 17825677922261005548
1577012 14 17847062177542056665
16079462 125 17385716981204907735
18335252 114 18341895187089890204
21033648 29 17313097558220926877
21150785 3 16415192403593228914
21315759 40 17417808392414259630
23081809 10 17632292350769697687
23522609 53 17631752503413733401
249057 25 17703793570011278674
328310 630 18343586252810685973
3472631 163 18200879582005597692
373842 8 17894347782848876725
394071 54 18334581243720097964
397830 11 17968390055677801707
406291 66 8718287710405867912
5364581 5 17024605601349864685
5718773 13 10951233090382093260
6898599 12 17986390212007379398
70634741 139 18264479758832211215

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.66
22.73
2.32
1.71
7.67
1.45
0.06
12.3
1.09
-6.59
0.13
3.22
0.07
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
944.677

>  <PUBCHEM_SHAPE_VOLUME>
264.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 480-6-Octen-1-ol,3,7-dimethyl-, acetate (9017)
 OpenBabel03282619383D

 36 35  0  0  1  0  0  0  0  0999 V2000
   -3.0016    0.2701   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.6027    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -1.2731    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.5823   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.6800   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.3853   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -2.5576    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.2855    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.7367   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    0.9960    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    2.1414    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    0.1038   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.6760    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    1.2369   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.5469    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -2.3517   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -2.0210    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -1.3888   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.2165   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.7292   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.0026   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -3.2955    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -3.0118    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -2.3572    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.4564    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.1609    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.4137   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    2.7714    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    2.7718    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    1.7703    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -0.1359    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -0.8547   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    0.6180   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.4682   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    2.1034   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217    1.5582   -0.4822 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 15  1  1  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  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  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
  7 24  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 11  1  0  0  0  0
 10 12  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 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
 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>
9017

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
356
168
103
99
90
271
229
65
297
142
23
313
206
157
255
173
293
108
300
36
169
197
333
8
163
343
91
4
95
182
151
38
46
175
211
221
156
309
34
170
89
261
140
123
270
305
136
1
284
92
138
323
322
7
355
331
155
73
177
291
137
231
187
324
5
326
207
238
311
101
171
194
145
87
257
332
278
112
249
301
205
141
67
164
6
299
82
236
233
274
135
52
93
351
139
17
81
325
165
216
346
234
100
350
68
252
39
258
289
253
3
298
341
307
247
25
64
180
26
251
317
28
94
144
294
265
18
118
40
195
185
338
192
235
22
354
80
188
263
74
158
148
254
21
9
314
172
264
132
10
29
312
161
60
150
279
110
290
209
167
71
63
130
114
306
277
214
250
302
259
104
160
31
244
176
243
75
339
336
120
47
283
222
201
125
126
105
76
166
287
281
83
131
122
77
262
129
267
280
342
149
239
334
159
33
292
310
319
146
268
345
127
203
98
56
228
50
347
344
200
320
191
128
179
272
210
256
296
212
321
19
53
111
275
181
245
288
11
282
109
330
220
352
41
86
113
70
230
20
57
119
199
184
107
225
61
88
152
240
232
147
217
49
304
219
35
285
224
241
153
124
218
353
273
215
198
54
115
154
295
27
162
204
349
48
143
58
308
286
102
189
174
269
227
44
24
328
190
329
266
43
260
348
42
79
337
237
178
55
226
208
97
340
303
117
213
37
85
106
13
327
315
59
12
335
30
14
186
121
51
316
96
183
84
15
78
133
196
246
318
45
248
242
16
66
134
116
202
32
193
223
62
276
72
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
14 0.06
2 -0.57
27 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <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>
0000233900000002

>  <PUBCHEM_MMFF94_ENERGY>
14.8778

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17060337427086381799
12006461 19 10737283545620450436
122479 349 18339360898133362990
12596602 18 15792021099034338420
12616999 72 15410896236451431884
13955234 65 18191308165809171403
14123255 352 18411135878748990324
14123255 52 18409444778404744231
14251732 14 16343122741467534765
14251764 30 13768473225375888336
14252887 29 9223223036065861622
14455015 7 9583514343793321261
15061688 2 18341326790506033330
15342816 4 11383843662227506076
15531645 54 18409731738656150062
17834072 32 18196657513137433708
18186145 218 18338813229415358519
193927 3 9511460056647940197
19782 4 18335698355881181533
20281475 54 8718564821446983206
20374829 77 11023830548016163357
20724930 31 9439403527867260204
20871998 22 9079119947018516110
20871999 31 15482667996584950173
212847 35 18408605868719172004
212916 134 18188198892600559762
21401589 2 18197496431454788616
21452121 103 18262511485997170714
21524375 3 18410857650788628502
231179 274 18409446968574347076
23402539 116 18411693314064318846
23402655 69 17632580469960380812
23500284 214 18337957895294512530
2916195 48 18341045310823269224
328317 168 18272930552660804621
351380 180 18201998837545506168
42 15 13479134592441442589
474 4 18341895220579501840
5352402 22 12901533625274231064
59682541 52 17489038041606600228
83771 10 10665220467310192694
94968 8 9583520915003483308

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.91
2.08
1.13
5.63
0.71
0.05
-8.05
0.17
-0.91
0.69
0.11
-0.01
1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.267

>  <PUBCHEM_SHAPE_VOLUME>
174.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 479_CID_5366845
 OpenBabel03282619383D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.0903    0.2872    0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.4060   -0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4433   -5.6321    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0102   -6.4999   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -5.5741    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5526   -7.9610   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -4.9279   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963   -8.6895    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -3.4570   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5167   -8.8090    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -2.5603    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2083   -9.5465   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -2.5767    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.5881    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -0.9736   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7260  -10.9803   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -1.4967    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.5353   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.3942   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    1.4507   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.1708    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905   -6.0007    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -4.6219    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1038   -6.4446   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260   -6.0824   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -6.5783    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -5.0339    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9225   -8.4872   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -8.0181   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -5.4884   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -5.0173   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5421   -9.6863    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939   -8.1824    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -3.3858   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -3.0695   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7353   -9.3253    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9599   -7.8108    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -2.8807    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435   -1.5451    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2879   -9.5543   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0669   -9.0093   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -3.5367    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -2.6367    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -1.1066    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.4875   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.1781   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8796  -11.5420    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2767  -11.4820   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6628  -11.0252   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -0.5336    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    0.7082   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    0.8730   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.0717    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    2.4207   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -0.8856    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.5001   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.7418    1.0182 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  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 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  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  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
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  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  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>
5366845

>  <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-octadec-6-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-6-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-6-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-6-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-6-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-6-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/h13-14H,3-12,15-18H2,1-2H3/b14-13+

>  <PUBCHEM_IUPAC_INCHIKEY>
QRTVDKVXAFJVRU-BUHFOSPRSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC=CCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC/C=C/CCCCC(=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 478-6-octadecenoic acid (Oleic acid) (445639)
 OpenBabel03282619383D

 54 53  0  0  0  0  0  0  0  0999 V2000
    7.2438    0.3284   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472   -0.1564    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -1.5706   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.3743    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -2.3907    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.9226   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.3600    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.6197   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    1.9525    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    1.3590   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.6942   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    0.7880   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    2.4841   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.8265    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -3.5599    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.7249    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    2.4473    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.7868   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -3.8707   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    0.2564    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -0.6036   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -2.0763   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -2.3555    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.8479    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -1.8633    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.3435    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    2.9375   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.3077   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    1.9612    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.3378    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239   -0.5581    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -1.2134   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    2.5759    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.9403    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.3772   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.7391   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.1921   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -1.7440   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916    1.2045   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.7258   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.9282   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    3.5260   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.1828    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    1.4521    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -3.0521    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -4.5038    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.8410    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    3.0866    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.1451   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.8000   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -2.9499   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -4.4899    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -4.4129   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    0.0024   -0.1931 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  8  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  7  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 10  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>
445639

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

>  <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>
0006CCC700000001

>  <PUBCHEM_MMFF94_ENERGY>
0.3555

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18264205993131333872
11200772 71 17972900312905648404
11513181 2 18058729096576158679
13402501 40 18413673521420763246
14251740 79 18343305889887535969
14251757 5 17976274743443601644
14466204 15 18411700993186262400
14647877 51 18196376909706723006
15183329 4 18333730230246674216
16719943 64 18408885169925804018
20609170 92 18043242454214117013
20721686 56 18336271163460215915
21236236 1 18411983571969847456
23559900 14 18269267036126962521
338550 245 18335145284748167198
373842 8 18336821971177341442
5085150 59 18341322336820639650
559249 180 18334574637971030873
59755656 215 18412829071179880454
6138700 20 18339078294055156679
6437827 68 18410856555761703106

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.31
4.41
0.86
20.96
4.45
-0.04
-4.69
0.16
-2.29
-0.04
0.25
-0.03
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
732.772

>  <PUBCHEM_SHAPE_VOLUME>
252.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 477-6-O-coumaroyl-glucose (13915664)
 OpenBabel03282619383D

 41 42  0  0  1  0  0  0  0  0999 V2000
    3.2465    0.1180    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    1.2813   -2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -1.4779   -2.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.4042    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.6198    2.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.1799    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    3.0513    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1291   -2.0333   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.3265   -1.1174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4461   -0.6974   -1.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2927    1.0536    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4088   -1.6038    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3794   -0.7534    1.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0780    1.9669    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    1.8516    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.8709    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    1.2921    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    0.4173    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.9441    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    0.9744   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -1.7713    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    0.1472   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421   -1.2258   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.1811   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -0.1842   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    1.6774    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -2.3019    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -0.1532    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    2.7438   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    2.4416    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    1.7344   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -0.8640   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.8295    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -2.3898    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.1619    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    2.3478    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.4088    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557    2.0418   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096   -2.8395    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1176    0.5844   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8970   -1.4898   -0.5609 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 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  6  0  0  0
  9 24  1  0  0  0  0
 10 12  1  1  0  0  0
 10 25  1  0  0  0  0
 11  9  1  6  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  1  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13915664

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
947
619
102
32
371
214
97
147
495
36
79
825
618
139
797
193
849
753
383
89
57
360
92
188
141
65
98
783
684
676
103
26
19
689
354
841
934
531
500
384
600
264
76
863
460
126
67
895
12
303
289
305
11
416
605
726
902
35
461
925
59
772
250
725
60
694
207
716
762
519
202
547
291
277
357
64
754
77
496
550
311
81
570
740
62
231
456
335
175
692
340
115
286
223
487
5
707
6
124
930
503
229
51
58
584
18
25
334
780
38
48
913
414
520
171
1
476
691
889
402
298
221
299
472
44
409
313
182
15
200
540
31
306
240
821
700
887
3
760
542
379
578
436
412
606
318
93
369
78
807
893
43
143
839
66
20
462
316
920
768
83
212
22
629

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.71
16 -0.14
17 -0.18
18 0.03
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 0.08
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
5 -0.68
6 -0.43
7 -0.57
8 -0.53
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
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 5 donor
1 7 acceptor
1 8 donor
6 1 9 10 11 12 13 rings
6 18 19 20 21 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
00D4561000000002

>  <PUBCHEM_MMFF94_ENERGY>
61.1704

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.04

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17830733154676493642
10378564 45 12685083749145174768
10498660 4 11963399535167542988
11069576 57 17459747026263280234
11720765 8 13118546413419174656
11796584 16 18410572855817931305
125118 31 10447665595329198323
12596602 18 14045734937705385391
13150687 139 18120397564821555604
13533116 47 17988645263432911369
13782708 43 18269551801738945087
13955234 65 17914050065119993057
1420 369 18344148085608269729
14216079 64 18339921619727089271
14251740 57 17989211434226682774
14251751 18 18114732755252892312
14251764 75 12390356461849014618
14347332 77 18408599267486358725
14528608 73 11674876706403353217
14848178 5 18131069320746393265
15183329 4 18335421249492859309
17134984 74 17894917389837555955
17844677 252 18413111680107487697
17857418 61 18335416855287524633
1813 80 18259704497331466181
18222031 100 18273501177868736717
19377110 9 12247668388537120909
193927 3 18273221889088187729
19438510 23 12390069463924181834
1979834 28 17346884446287787999
20369508 70 18413105074215495896
20403669 9 18342177765192778479
20626108 58 17896310325821561096
20645477 70 18411138073350827440
21279426 13 18410569570790461693
21315763 87 17203039772764606995
21968339 14 15719400551264337438
23522609 53 18118996705124230157
23559900 14 18339915043984674105
239999 70 18342459274856573872
2748736 6 9295025526986236643
2838139 119 11242239801701218563
3004659 81 18259704488777785298
465052 167 18060144244875178868
5104073 3 18131071567484282057
59682541 52 16081359740020121627
7970288 3 18341050692681366486
86090 222 16772980054361146815
960060 61 17603589633637807748

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.37
16.6
2.54
1.47
18.73
0.24
0.21
-10.37
1.82
-0.2
-0.24
-3.34
-0.48
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
893.826

>  <PUBCHEM_SHAPE_VOLUME>
237.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 476-6-O-caffeoyl-glucose (44150232)
 OpenBabel03282619383D

 42 42  0  0  1  0  0  0  0  0999 V2000
    4.7179   -2.3045   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.0575   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -2.0242    1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -0.9364    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    1.6829    1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    3.4918   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.7574   -1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    0.6955   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573    1.2572    1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -1.0902    0.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9892    0.1106   -0.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0947   -1.0541    0.8849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5579    1.5025    0.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0684   -1.4090   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.6376   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -1.1815   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.6229   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.2141   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -0.7359   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -0.0016   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    0.0676    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936    0.4924   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    0.5619    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692    0.7742    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.1729    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166   -0.0357   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -0.0923    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.6027    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -2.4939   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -0.9164   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -3.0416    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.6943   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -1.9857    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    2.6601   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    1.5299    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.1195    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.2298   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -0.2189   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.1009    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480    0.7732    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    0.4462   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4942    1.3930    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  1  0  0  0
 11 13  1  0  0  0  0
 11 26  1  6  0  0  0
 12 14  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 13 28  1  1  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  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 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44150232

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.28
11 0.28
12 0.28
13 0.34
14 0.28
15 0.45
16 0.71
17 -0.14
18 0.03
19 -0.18
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.06
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.45
42 0.45
5 -0.68
6 -0.57
7 -0.57
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 18 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
160

>  <PUBCHEM_CONFORMER_ID>
02A1ADD800000001

>  <PUBCHEM_MMFF94_ENERGY>
55.8976

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.003

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16950286221297945751
10319926 262 15936414446878158501
10638233 991 18343865515504803281
10670039 82 17274830116435528568
10906281 52 17988655077623053923
125118 31 18335421219280869581
12516196 113 15936415511703149615
12596602 18 18335144202337566979
13533116 47 17750229218896758906
13668630 136 11672063051605000437
13782708 43 10519985963586263929
13955234 65 17967806103677746770
14251740 57 12468902179718480424
14251764 75 18264776648077022084
14347332 77 8502383221602265111
14429380 56 18335408080796024445
14528608 73 17275098431885618835
146900 427 18186802461225436330
14840074 17 18342458153654000989
15183329 4 16917073264915222600
15348495 7 17603591862783649211
155225 6 17825396442878544860
16079462 125 17240473694262270303
17492 89 11170728600713049136
17844677 252 18263643978599639686
18335252 114 18342458132637613388
1979834 28 17095243614201850734
20281389 69 18341610382975474041
21033648 29 17240754078401450069
21315759 40 17560796585197813855
23081809 10 17775279444331722639
328310 630 18273218595386426241
3472631 163 18200878482377951380
394071 54 18333454244159241764
397830 11 17896049882977867835
4340502 62 17385443219694243698
5104073 3 17895187865946457978
531348 171 9007066738880481107
5364581 5 17024604497622403949
5718773 13 11239462371259122364
59682541 52 13901916574307854501
6898599 12 17986389112295272070

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.08
21.67
2.39
1.42
13.95
1.44
-0.23
12.57
-0.51
-6.1
0.16
1.23
-0.12
-1.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
905.639

>  <PUBCHEM_SHAPE_VOLUME>
251.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 475-6-Methylheptyl vinyl ether (296393)
 OpenBabel03282619383D

 31 30  0  0  0  0  0  0  0  0999 V2000
    3.3895    0.0400    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.1195   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -0.0252    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.0269   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    0.1396   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -0.0192    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.0964    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -1.3535    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    0.1858   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1937   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.4038    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -0.6462   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    1.0868   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.7233    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -1.0092    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738    0.2229   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.1292   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.6043   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.0139    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.6977    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    2.0854    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    0.8788    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    1.1528    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.5801    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -1.4109    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -2.1345   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.1914   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -0.5558   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.8738   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   -0.2235   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -1.0800    1.1636 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  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  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 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 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 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
296393

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 -0.07
11 -0.3
29 0.15
30 0.15
31 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 7 8 hydrophobe
5 2 3 4 5 6 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>
000485C900000001

>  <PUBCHEM_MMFF94_ENERGY>
13.1681

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17022900151335038869
11062470 55 13039188117126277556
11401426 45 13614518562970789180
114248 4 12179847199541078180
12091667 2 16805039610214092940
14123238 8 16225765216334808958
1420 363 15574719079813060224
14251718 22 11386374746357669064
15242439 84 13623526879027810079
15501527 16 16128657448665008793
17834072 33 17458630046849796070
17834076 25 12463572880621925151
19433438 28 17988921193116148057
20645477 70 11963654596581037440
20719005 15 16805321093949510716
20828058 44 18408604777206596015
22485316 2 17458337529127162131
23402539 116 17458338641586963151
42 15 18409167701548293806
42788 4 17346877853945309772
49783359 22 18260827115745890915
57483677 66 17749102279966208090

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
12.92
0.92
0.87
10.47
0.12
0.03
1.21
-2.36
-1.11
-0.16
-0.44
-0.08
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.614

>  <PUBCHEM_SHAPE_VOLUME>
143.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 474-6-Methyl-5-Hepten-2-one (9862)
 OpenBabel03282619383D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7413   -0.5846   -0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.7870   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    0.0441    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.7636    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    0.0646   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0460    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.0805    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.1859   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    0.8750    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.4372   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -1.8291   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.3513    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    1.0850    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -1.5251    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   -0.2677   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.8353    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.9088    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.3313   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.1297   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    0.9922   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.5078    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    0.7961    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.9222    0.7586 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 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  5  2  0  0  0  0
  4 14  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
  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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
9862

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.15
2 0.14
3 0.06
4 -0.29
5 -0.28
6 0.45
7 0.14
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 5 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000268600000001

>  <PUBCHEM_MMFF94_ENERGY>
5.7376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822014224550642393
11062470 55 14836405834807546786
12932764 1 18409726253102068334
14325111 11 17775287179029615955
14390081 3 18335414651726714925
18186145 218 18131354089810019622
18342897 55 16702013236314476496
190213 19 16588020212473131586
20211469 26 12612748021324831265
20645464 45 18411412934008921290
21028194 46 18260548896306651491
21119208 17 14476967791369594176
21293036 1 17846774135159391171
3248919 1 17346590876751697462

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.36
1.03
0.97
0.72
0.28
-0.03
0.89
1.18
-0.56
-0.11
0.46
0.03
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.033

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 473-6-methoxyquinolin-1-oxide (253821)
 OpenBabel03282619383D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.3105    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.1073   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.8748   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    1.2501   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.4612    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    0.2715   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -1.0797    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    1.4418    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.0883   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    2.3001   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -2.5220    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.8865    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    2.1831    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.0162    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    0.0626   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -1.0164   -0.9096 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  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  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 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
253821

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 -0.06
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.75
3 0.57
5 0.09
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 anion
6 3 4 5 9 11 12 rings
6 4 5 6 7 8 10 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>
0003DF7D00000001

>  <PUBCHEM_MMFF94_ENERGY>
45.5102

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413385432474225296
10967382 1 18338798901187908199
11132069 177 18410569578894989112
11206711 2 18409728490822072101
12032990 46 18338521953228378154
13024252 1 15213022635333890213
13380535 21 18340780225504868534
13380535 76 18340202986205880991
14325111 11 18410855460582024320
14614273 12 18188484675276623949
15219456 202 18130232540831811078
15536298 74 18270398262030011498
15775835 57 18336268933527825936
16945 1 18410575063388858405
20201158 50 18341612594408923255
20510252 161 18271527584619425752
20588541 1 18341051822046242413
20871998 184 18201441414961807055
21501502 16 18338793390750369594
2334 1 18050568739943089645
23402539 116 18271516551275554253
23402655 69 18197200470308100101
23463225 33 18334574595221389202
23552423 10 18260830461614805909
23559900 14 18271804589342146448
2748010 2 18123182665484722869
3312278 4 18410857659161966995
43471831 8 18334289838695161514
528886 8 18411131420424938809
53812653 166 18343297046502433064
54173680 148 18265053711436556290
6333449 129 18412824668432005453
7364860 26 18053382102615426030
75552 356 18410293613997172837
8809292 202 18334298707522695547

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
5.54
1.87
0.6
3.97
0.3
0
-0.14
0
-1.09
0
0.01
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
544.791

>  <PUBCHEM_SHAPE_VOLUME>
137.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 472-6-hydroxy-4-pyrimidine carboxylic acid (135432441)
 OpenBabel03282619383D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.6833   -1.3994   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.7407    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.5094    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.8167    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.4037   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    0.0574   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -0.5481    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.7194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -0.3532   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.9847    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    1.1610    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    2.7685   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.5080    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  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
  9 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
135432441

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.71
11 0.15
12 0.37
13 0.06
14 0.5
2 -0.65
3 -0.57
4 -0.49
5 -0.62
6 0.19
7 -0.14
8 0.62
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 10 anion
6 4 5 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>
-1

>  <PUBCHEM_CONFORMER_ID>
081288F900000001

>  <PUBCHEM_MMFF94_ENERGY>
22.0974

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340194293160224184
12897270 3 18410576193038941526
14128692 85 18268154330031656933
16945 1 18338517572229594565
18185500 45 18267866266501332607
193761 8 14807975324651181604
19973954 147 18339644443105079148
20871998 184 18201719535431896487
21040471 1 17978229357242818656
23552423 10 18260270711522874302
2748010 2 18411135814123683134
29004967 10 18337393849955612706
369184 2 18410009892736755144
5084963 1 18199464376953545218

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.23
3.57
1.68
0.57
0.82
0.24
0
-0.93
0
-0.37
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
375.476

>  <PUBCHEM_SHAPE_VOLUME>
98.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 471-6-Hydroxy-2-cyclohexanone (52940166)
 OpenBabel03282619383D

 18 18  0  0  1  0  0  0  0  0999 V2000
    1.0733    0.2530   -1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    2.2219   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    0.0655    1.7647 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.5670    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.0519   -0.4713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6716    0.6887    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.5149    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    1.0618   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.3750   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.5839   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.1983    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.4831    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    1.5417    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.1954   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.9355    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -2.2118   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.5708   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.0578   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  1  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
52940166

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.29
11 0.91
16 0.15
17 0.15
18 0.4
2 -0.57
3 -0.9
4 -0.9
5 0.37
6 0.06
7 0.14
8 0.45
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 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>
2

>  <PUBCHEM_CONFORMER_ID>
0327CD8600000001

>  <PUBCHEM_MMFF94_ENERGY>
12.0206

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 14497729684710999343
12423570 1 15829931215923974364
13024252 1 17023454249086621410
137420 1 8916794977859287372
13839132 238 17274840012124444321
16945 1 18337952268760890486
18185500 45 18262517121057664059
20653091 64 17830446542269517467
21040471 1 18126584339807415191
29004967 10 15791723113939084402
5084963 1 17773856654266945648
54338 74 18265314248716269523

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
2.67
1.61
1.21
0.13
0.35
0.06
-0.64
0.58
-0.56
-0.33
0.48
0.15
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.996

>  <PUBCHEM_SHAPE_VOLUME>
113.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 470_CID_44368677
 OpenBabel03282619383D

 55 57  0  0  1  0  0  0  0  0999 V2000
   -4.2187    0.2432    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    1.6531   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.9696    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4210    0.0866    0.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2433   -0.0496   -0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4930    0.8880    0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0157   -0.5347    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.5258    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -2.3888    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.9223    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.5149   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.4771   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.3398   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -1.0613    2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    0.2381   -0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7436   -1.3444   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.4851   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -0.9778   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    0.7306   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.7449   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.1426    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    0.7100    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.8933    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.1283    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.9137    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    1.6292    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    2.2581    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -2.6978    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -3.1395    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    2.1304   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    2.8774    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -1.6189   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -1.8451   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -2.2756   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -3.4996   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.6390   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    2.2477    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.3717    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.1128    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.7988    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.3584   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.8511   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.7854   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.0589   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    1.5753   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.2403   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    0.9806   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -0.0099   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    1.6595   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.1737    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724    0.3665    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.7544    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096    0.4112    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    0.7851    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    1.9497    1.1246 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 19  2  0  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  1  0  0  0
  7 16  2  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 12  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
 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 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 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 18  1  0  0  0  0
 16 41  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 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44368677

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
5
10
12
6
8
9
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
15 0.14
16 -0.29
18 0.14
19 0.66
2 -0.57
21 -0.29
22 -0.3
23 0.28
3 0.14
41 0.15
5 0.06
50 0.15
51 0.15
52 0.15
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 22 hydrophobe
6 3 4 5 9 11 12 rings
6 3 4 6 7 8 10 rings
6 6 7 13 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
02A5032500000001

>  <PUBCHEM_MMFF94_ENERGY>
72.9132

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337096969121368690
10863032 1 18130788962276738919
10906281 52 18271254901752344008
10948715 1 18040718034965412823
11315181 36 16773809104020267316
11578080 2 16629110169115914891
12173636 292 18272651203893177463
12403814 3 17821723944790716055
12592029 89 16805881793208246288
12633257 1 18261669363464967284
12670546 56 15357694189004352760
12788726 201 17703239390428464096
12969540 114 18411976928214252821
13140716 1 18268988868037017448
13224815 77 17846504781186973294
13544653 18 15410897383481979840
13583140 156 16878208814771021105
14251751 93 18335134285342066845
14787075 74 18041288754889173577
14790565 3 18129109913854052729
15295992 7 17822015362464093480
15375358 24 17989484134711587126
16945 1 18131635573228907000
17349148 13 18410847755711135418
17834072 14 17988356078942197464
17980427 23 18192139602921516012
18186145 218 18413102866443699261
18222031 100 9439396930486309272
19765921 60 18040429971340208227
19784866 9 17604421899473223296
200 152 15985108509372843470
20691752 17 17532074167477964597
20871999 31 18271805769793794303
21682296 61 12036267439585450096
23227448 37 18115036327883729701
23402539 116 18340756105290151204
23557571 272 17916013741230989810
23559900 14 18131353021133218214
25 1 18411139108606413063
2748010 2 17983012542425215192
296302 2 17060053778787569344
34934 24 18131346410413769074
5104073 3 18337104691651642800
5283173 99 15051463652064436993
59755656 520 17530690922027012458
7226269 152 18337659867878204104

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
9.14
2.06
1.68
1.79
0.74
-0.26
-3.47
0.5
-0.99
0.05
0.43
0.09
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
967.189

>  <PUBCHEM_SHAPE_VOLUME>
258.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 469-6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one (97176)
 OpenBabel03282619383D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.1288    3.1679   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.8940    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.3458    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.2048    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.3621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.4619    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.9457   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.1864    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    2.1878   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -2.5819   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.1747    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.6476   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.1337    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    2.2365    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.4522    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -2.4961   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.9383    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -3.5399   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    2.2591    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -2.7341   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.2037    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    3.2237    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    0.9874    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -3.4034   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -1.4799    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
97176

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 -0.14
15 -0.15
16 0.16
17 -0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 -0.15
6 -0.15
8 0.34
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 2 4 8 9 13 14 rings
6 3 4 5 8 10 16 rings
6 6 7 11 12 15 17 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>
00017B9800000001

>  <PUBCHEM_MMFF94_ENERGY>
48.0387

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.774

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17185566051126348802
10411042 1 18194683657447172483
10608611 8 18408037403668851541
10967382 1 18338799025773640775
10980938 120 18410012169074677288
11471102 20 18410288134088440679
11578080 2 17271686591597078513
116883 192 18053383193225304935
12553582 1 18122347882540197907
13140716 1 18410572859933388506
13380535 76 18192146212121524442
13897977 150 18337669823306011911
14178342 30 18269542987516306361
14790565 3 16181311618112082512
15042514 8 17184188340774097970
15196674 1 18410574002341876327
15442244 35 18268431243906021569
15536298 74 18344147003381954054
16945 1 18194683661678076230
193761 8 18122624955396722852
19591789 44 17545610409857354275
20559304 39 18410856585441261427
20645477 70 18411131442512042943
20905425 154 18341335487588156148
21267235 1 18339652156835097007
21501502 16 18411419522873901071
221490 88 18336554901241204059
2334 1 18338517542228101030
23419403 2 17680393738269541974
23463225 33 18409728447861797250
23557571 272 17625263010015109022
23559900 14 16614198172005066070
238 59 17830971971435919765
25 1 18335700601995999159
2748010 2 18410855486050959462
335352 9 18122626050570997365
34934 24 18339070497835004471
352729 6 17545321238193455279
5104073 3 18410576193371505091
53812653 166 18270116949723890704
54173680 148 17329710921018689226
7364860 26 18412826905967548339
7832392 63 18341049631939800147
81228 2 17764032367480483083
8809292 202 18260835860494523531
9709674 26 18409732889296474291

>  <PUBCHEM_SHAPE_MULTIPOLES>
334.02
5.11
3.14
0.6
2.98
0.47
0
-0.46
0
-1.66
0
0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
775.453

>  <PUBCHEM_SHAPE_VOLUME>
171.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 468-6-Guaiene (94275)
 OpenBabel03282619383D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.8151    0.6471    0.6476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8715    1.7619    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5300   -0.5714    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.8896   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    1.3482   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.1528   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -0.0494    0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0762   -1.8358    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.5399    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.1526    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    3.1932    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    0.3801   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -3.0284   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    0.2979   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.8125    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.5292    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    1.7061    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.8132   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.9153    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    1.5660   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    1.8568   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.6380   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.3655   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0588    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -2.0972    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -1.7198   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -1.8441    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -3.2415    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    3.3714   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    3.8939    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    3.4347    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.7782   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -3.7594    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -3.5078   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.7270   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    0.9375   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.6355   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    1.1205    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    0.8693    1.6422 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 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  2  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  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  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  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 14  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>
94275

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
12 -0.28
13 0.14
14 0.14
15 -0.3
3 -0.28
38 0.15
39 0.15
6 0.14
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 5 6 rings
7 1 3 4 7 8 9 10 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>
0001704300000001

>  <PUBCHEM_MMFF94_ENERGY>
32.3065

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.182

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18191868031342726799
11640471 11 17749394784323775044
12173636 292 18339924788447778277
12202030 40 14763188230438389525
12423570 1 13724023796590057049
12716758 59 18342186535489616614
13027679 85 18195246843929029169
13140716 1 18193842775758759705
13764800 53 18261125070559225531
14614273 12 18259976076597375519
14790565 3 18411710889477572289
14817 1 13034983803694536295
15490181 8 17978227162952445467
15775835 57 18339645512261999945
16945 1 18412265046925186378
18186145 218 18200037226975681008
19868273 325 18194966476626749367
20510252 161 18267024032305059362
20645476 183 17749118806773548462
20671657 1 17477489707407515073
21524375 3 18189620432043642466
22802520 49 18129962108305786590
2334 1 17833834150247345713
23402539 116 18341879827247687364
23419403 2 17199371930633182451
23526113 38 17632859720391763690
23552423 10 17835232347160203809
23557571 272 18199194077829859316
23559900 14 18343301462588461296
2748010 2 18192723253931176611
3071541 236 18260541260044781546
353137 74 18410567358259675553
526903 126 18412821404156913224
53812653 8 18410853218418990585
7364860 26 17619347610969678698
81228 2 18267036130974912986
9709674 26 18273216391841259478

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.06
3.09
1.02
4.37
0.38
0.28
-1.54
1.02
-2.49
-0.38
0.43
-0.06
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.03

>  <PUBCHEM_SHAPE_VOLUME>
177

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 467-6-ethyl-3,4-Xylenol (247477)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.6821   -2.0204   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    0.2796   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.8504   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.4993    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    0.7148   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    1.2398   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.0700   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.4595    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    1.8959   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.9403    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.0089    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.0119   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.6275   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    2.2917   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -2.5142    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    1.8910    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    2.9011   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.7307   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    1.7982    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    1.3410    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.1198    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -2.0280    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -0.4965    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -0.6588   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -1.6263    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  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
  6 14  1  0  0  0  0
  7  8  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
247477

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
14 0.15
15 0.15
2 -0.14
25 0.45
3 -0.14
4 -0.14
5 0.14
6 -0.15
7 0.08
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 11 hydrophobe
6 2 3 4 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>
9

>  <PUBCHEM_CONFORMER_ID>
0003C6B500000002

>  <PUBCHEM_MMFF94_ENERGY>
26.672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337389464794003513
12423570 1 8068585159311167756
12932764 1 17918275363370766372
13380535 21 18266755600912099565
13380535 76 18337101285515722965
14325111 11 18410575089327590700
14897335 6 18338791213576581413
15219456 202 18341895151965318782
16945 1 18337397157170049343
193761 8 18265616485464694719
19973954 147 18338239249864335277
20511035 2 18266463104959571919
20871998 184 18126008405846410158
21040471 1 18409173185968466140
21501502 16 18338235951271507591
22344851 341 18262797350340885034
2334 1 18409452453416317647
23402539 116 18268134530348558055
23402655 69 18339626868916621117
23463225 33 18260824908570147864
23552423 10 18187936023174482615
241688 4 18117848706707569185
2748010 2 18337116652903453007
369184 2 18059855112103550288
5084963 1 18200890572420836108
53812653 166 18343862221053923289
7364860 26 18199750237250484350

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.26
1.98
0.72
0.71
0.17
-0.05
-0.84
-0.74
-0.39
0.03
0.24
-0.08
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.59

>  <PUBCHEM_SHAPE_VOLUME>
129.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_466_6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin_CID_44257699
 OpenBabel03282619383D

 68 72  0  0  1  0  0  0  0  0999 V2000
   -1.5063    1.5064    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    0.3119    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    2.7074   -1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    3.9260   -2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    4.5343   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -1.8315   -1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -0.7043    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725   -0.1609   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.6077    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    1.8890   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.7562    3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -3.1431    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -4.3216   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -1.1790   -0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    1.7479    0.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4072    2.3352   -1.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3083    3.5728   -1.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5928    3.3073   -0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2778    2.6975    1.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5220    0.4341    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -0.7707    0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8292   -0.6428   -0.7774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6129   -0.7758    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -0.4764   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9106    0.4301    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    0.6274    0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1632   -0.7713    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    2.3214    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.3926    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -1.9829    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.9747    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -3.2306   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -1.8870   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -3.1051   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -1.7000   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.2927    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.9316   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386   -2.1174    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.7563   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -1.3492   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.4518    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    1.5899   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    4.4376   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    2.6393   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    3.4000    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -1.6957    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.1971   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -1.4258   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235    0.6779    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    1.5684    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    3.1950    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -0.5226    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.2312    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    3.3635   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    3.1703   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    5.1293    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -2.5858   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -0.0746   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.4955    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    2.5716    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477   -4.0158   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    1.5160    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -3.9082    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -2.8909    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.4629   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081   -2.5808    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -0.1553   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722   -0.6209   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 54  1  0  0  0  0
  4 17  1  0  0  0  0
  4 55  1  0  0  0  0
  5 18  1  0  0  0  0
  5 56  1  0  0  0  0
  6 22  1  0  0  0  0
  6 57  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  8 24  1  0  0  0  0
  8 58  1  0  0  0  0
  9 25  1  0  0  0  0
  9 59  1  0  0  0  0
 10 26  1  0  0  0  0
 10 60  1  0  0  0  0
 11 28  1  0  0  0  0
 11 62  1  0  0  0  0
 12 30  1  0  0  0  0
 12 63  1  0  0  0  0
 13 32  2  0  0  0  0
 14 40  1  0  0  0  0
 14 68  1  0  0  0  0
 15 16  1  6  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  1  0  0  0
 16 42  1  0  0  0  0
 17 18  1  1  0  0  0
 17 43  1  0  0  0  0
 18 19  1  1  0  0  0
 18 44  1  0  0  0  0
 19 28  1  0  0  0  0
 19 45  1  1  0  0  0
 20 25  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  1  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  1  0  0  0
 24 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  1  0  0  0
 27 31  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  2  0  0  0  0
 37 65  1  0  0  0  0
 38 40  2  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44257699

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.68
12 -0.53
13 -0.57
14 -0.53
15 0.42
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 -0.14
21 0.42
22 0.28
23 -0.14
24 0.28
25 0.08
26 0.28
27 0.08
28 0.28
29 0.28
3 -0.68
30 0.08
31 0.09
32 0.47
33 0.05
34 -0.14
35 0.03
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.08
5 -0.68
54 0.4
55 0.4
56 0.4
57 0.4
58 0.4
59 0.45
6 -0.68
60 0.4
61 0.15
62 0.4
63 0.45
64 0.15
65 0.15
66 0.15
67 0.15
68 0.45
7 -0.16
8 -0.68
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
40

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
57

>  <PUBCHEM_CONFORMER_ID>
02A351A300000001

>  <PUBCHEM_MMFF94_ENERGY>
132.0875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
132.07

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194397801999218618
10190108 129 18339655477213796587
10190206 1 18335430054044149174
102385 1 17976814286052690791
10670039 82 18410862036403892446
10815517 723 18342179990022871503
1100329 8 18193553604296067547
11513181 2 17774724139362469439
12156800 1 18054821432308486997
12522641 33 17975975368141479733
12788726 201 18335692836727160346
13140716 1 18049996989934352490
13560911 43 18040991869743865217
13617811 41 18334860549638201430
14017578 135 17988369277925682211
14028597 1 17531507837606912962
140371 6 18335711571506549027
14068700 675 18201151165699310793
14068700 686 18340205198103807462
14117953 113 18409725197341843911
14294032 229 18261961717467855372
14790565 3 18410862027792547058
14955137 171 18119533382250433923
15198563 99 18336263462035501613
15276724 80 18343023263601503830
15361156 5 17986393502437475014
15849732 13 18059010700454531255
16087824 20 18337669721250676973
17899979 19 18408322220552079061
18681886 176 18195798786108851995
21236236 1 18272091573680457010
21360443 126 18189605052267441989
21641784 216 18261401022208136957
22122407 14 15719401641933252206
22311459 1 18411695526373915978
23559900 14 17985823959424333410
24771293 8 18126271185130979858
24771750 20 17684381928419376942
249057 3 18269547403761629831
283562 15 18412259515477093555
3178227 256 18261401108772711947
3380486 145 18263939734913147113
350125 39 18413105073951505160
376196 1 16525247719597776557
469060 322 18260271824014459941
46939830 39 17676767682107256677
550186 72 18409731720749047081
59755656 215 18412541024555371774

>  <PUBCHEM_SHAPE_MULTIPOLES>
741.01
15.43
4.99
1.59
8.2
2.72
0.28
-4.52
-1.69
-4.89
-0.8
-0.28
1.28
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1632.277

>  <PUBCHEM_SHAPE_VOLUME>
392.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 465-6-camphenone (14088350)
 OpenBabel03282619383D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.4812    1.0012   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.6196    0.8506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8384    0.7279    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -1.5229    0.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3926   -0.7443    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -0.7394   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -1.1986   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.2474   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    1.2057    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    1.6752   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.2718   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.4543    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -2.5911    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -0.8158    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -1.0436    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -1.2811   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.7856   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.2784    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.5322    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    2.1981    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    2.6725   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.3162   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    1.7849   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.6568   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -2.3340   -1.2525 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  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  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
  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>
14088350

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 -0.3
2 0.06
24 0.15
25 0.15
3 0.14
4 0.14
6 -0.28
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 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>
00D6F89E00000001

>  <PUBCHEM_MMFF94_ENERGY>
36.6526

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16320895309951272242
13024252 1 14274570898078096684
137420 1 13167190722532849858
14120999 15 18117268379532921821
15557651 10 17684121013472262492
16945 1 18058451078514727178
21040471 1 17915452792563133449
21922407 69 17604691297096764899
23552423 10 18339641148701977246
241688 4 18408317791623275329
29004967 10 14979678848669218338
369184 2 16299225903189889180
5084963 1 18263062414532173042
528886 8 18268709591977956455
68250623 7 18269009625545412843

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.45
1.76
1.28
0.2
0.1
-0.23
-0.35
0.4
-0.34
0.35
-0.19
-0.07
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.764

>  <PUBCHEM_SHAPE_VOLUME>
129.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 464-6-Cadinene (441005)
 OpenBabel03282619383D

 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>
441005

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
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>
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>
0006BAAD00000001

>  <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
12423570 1 17559697168069406869
12553582 1 18412545418138084623
13140716 1 17978230791941198490
13538477 17 18046919177588186702
14817 1 11662002270812525527
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 463-6,9-pentadecadien-1-ol (548865)
 OpenBabel03282619383D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -0.7428    4.7241    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    0.8773    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.3973   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.6967    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.2671   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.5721   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    2.8600    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -2.1006   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.1379    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -1.5166    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    3.3694   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.4876    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -3.2119    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531    1.5834   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -2.2706   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -2.8261   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    1.5144   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    0.9560    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2846   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.7917    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.6704    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.0241    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.9850    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -0.3024   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281   -0.8829    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.6224   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    2.9909    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    3.4942   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -2.1370   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.8278    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    1.1738    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    1.8569   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -1.5780    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    3.3167   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    2.7768    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -2.4930    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -4.2247   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -3.2468    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.9082    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.5976   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    2.5913    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.2169   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -2.8352   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    5.0084   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  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  7  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  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  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 27  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 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  3  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  3  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
548865

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.29
11 0.28
12 -0.29
13 0.28
15 -0.29
16 -0.29
33 0.15
36 0.15
42 0.15
43 0.15
44 0.4
6 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
5 2 3 6 7 10 hydrophobe
5 4 5 8 9 12 hydrophobe

>  <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>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008600100000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.5629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18196926898065523160
10429389 16 18057351443334947678
10498660 4 18409727322907744743
10670039 82 18335713741013212174
10871710 139 18413384341779236239
12038231 1 18122343475893046772
12596602 18 17168419471583934794
13773456 30 17612004011827336380
14251764 38 18264768749378645418
14251764 75 18055081964814204449
14765038 42 18129402473782476529
14940714 1 9265309059716805656
15322535 138 18048866408534392232
20398071 114 17977379439086633325
20765182 40 18340476859902867952
20765182 5 18263926699718616868
21344244 246 17043997859976205231
21652331 79 18410856542850843259
21734292 116 18410854373907721824
23590187 71 18411135831367277906
5047190 69 18198896089358861864
8199 26 18410573976662477418

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.24
5.65
0.69
13.63
4.5
0
3.94
-0.01
-2.76
-0.18
0
-0.08
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.34

>  <PUBCHEM_SHAPE_VOLUME>
205.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 462_CID_5368209
 OpenBabel03282619383D

 63 63  0  0  0  0  0  0  0  0999 V2000
    0.9725   -4.1526   -7.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -2.8481   -8.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6557   -8.8555   -5.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1020  -10.2524   -5.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -4.1782   -8.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.8994   -9.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9828   -8.0387   -4.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9520  -10.2793   -4.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -4.0522   -7.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -2.2376   -8.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6439   -8.6022   -4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -3.2807   -6.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2012   -9.4172   -4.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -3.0937   -8.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670   -7.9944   -4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -3.7712   -6.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2808   -6.6358   -5.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -5.1538   -5.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736   -5.7657   -4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -5.1160   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -5.0227   -7.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -6.3428   -6.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -7.0169   -5.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -6.9797   -6.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -8.2803   -5.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -8.2423   -6.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -8.8933   -5.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5247   -8.2973   -6.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9790   -8.9521   -6.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6647  -10.7108   -6.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2212  -10.8867   -5.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -4.5092   -9.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -4.9764   -8.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -2.1785   -9.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -3.1416  -10.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5982   -7.9761   -3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9180   -7.0094   -5.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2480  -11.3151   -3.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3552   -9.9631   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -5.0661   -6.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -3.5740   -6.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -1.9206   -7.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.3133   -8.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6359   -9.5974   -3.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -2.2540   -7.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8395   -9.7458   -5.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7771   -9.4848   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9613   -8.3631   -4.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554   -8.5242   -4.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -3.1373   -6.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2137   -6.1044   -5.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266   -6.7929   -6.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369   -5.6964   -6.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161   -5.7160   -5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8383   -5.6575   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -4.5226   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -5.2517   -8.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -4.5045   -6.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -6.5673   -5.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -6.5095   -7.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -8.7920   -4.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -8.7204   -6.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -9.8797   -5.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  2  0  0  0  0
 11 44  1  0  0  0  0
 12 16  2  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 17  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
 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 20  2  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  2  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5368209

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
428

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAEACIgIJjKAMRiCMAAkwAEIqAeIyCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid (phenylmethyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl (6<I>Z</I>,9<I>Z</I>,12<I>Z</I>)-octadeca-6,9,12-trienoate

>  <PUBCHEM_IUPAC_NAME>
benzyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid benzyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,12-13,16-18,20-21H,2-5,8,11,14-15,19,22-23H2,1H3/b7-6-,10-9-,13-12-

>  <PUBCHEM_IUPAC_INCHIKEY>
JKAJWKJEMDNKAH-QNEBEIHSSA-N

>  <PUBCHEM_XLOGP3_AA>
7.7

>  <PUBCHEM_EXACT_MASS>
368.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
368.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCCCCC(=O)OCC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
NMPC 461_CID_539836
 OpenBabel03282619383D

 65 69  0  0  1  0  0  0  0  0999 V2000
    2.8565    0.4557   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.3406   -4.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    1.9986   -5.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    0.5239   -3.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    6.2883   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -4.6229   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    1.7736   -7.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2907   -5.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.6028   -2.8514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3934    0.9682   -4.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5262    3.0950   -2.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1243    3.3280   -3.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2754    1.1508   -1.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5317   -0.7065   -4.3962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3317   -0.3381   -1.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3290    1.7669   -5.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7162    3.1597   -5.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    5.0405   -3.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0640    4.2210   -2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.1281   -2.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    5.4927   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -1.6119   -4.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.0376   -3.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.1441   -5.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.3779   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    5.6819   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -3.1430   -4.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -3.4776   -3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    5.5652   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    2.0695   -6.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -0.4072   -4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.5897   -5.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -1.7328   -3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.9598   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    3.6013   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    1.7187   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -0.8250   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.5687   -6.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    3.3742   -5.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    3.8800   -5.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    5.4407   -4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    3.9487   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    4.2535   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    6.4630   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    5.4793   -4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.4169   -3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -1.4607   -5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    2.0937   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.3200   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.4550   -6.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.1331   -6.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.1233   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    1.0666   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -2.6033   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -3.7871   -4.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -3.4601   -5.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    6.0344   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    4.5174   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    6.0616    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    3.6431   -4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    2.5340   -5.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    2.0036   -4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -1.6838   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -2.0348   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -2.4622   -3.8940 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 10  1  0  0  0  0
  2 53  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  6  0  0  0
  9 34  1  0  0  0  0
 10 14  1  6  0  0  0
 11  9  1  1  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 12 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13  9  1  6  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 15 13  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 12  1  1  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
539836

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
970

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAABIAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBBBIAIQACUAAFwAALIQPK7PzPgAAAAAAAAADCAAYQADCAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(12-acetoxy-15-acetyl-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (15-acetyl-12-acetyloxy-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(15-acetyl-12-acetyloxy-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.0<SUP>2,4</SUP>.0<SUP>5,10</SUP>.0<SUP>14,18</SUP>]octadec-5-en-14-yl)methyl acetate

>  <PUBCHEM_IUPAC_NAME>
(15-acetyl-12-acetyloxy-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12-acetyloxy-15-ethanoyl-10-methyl-11-oxidanyl-7-oxidanylidene-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (12-acetoxy-15-acetyl-11-hydroxy-7-keto-10-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32O8/c1-12(26)16-5-6-17-20-22-21(33-22)18-9-15(29)7-8-23(18,4)25(20,30)19(32-14(3)28)10-24(16,17)11-31-13(2)27/h9,16-17,19-22,30H,5-8,10-11H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MLXJVSRAKDOHOH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
460.20971797

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H32O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
460.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3(C2C4C(O4)C5=CC(=O)CCC53C)O)OC(=O)C)COC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CC(C3(C2C4C(O4)C5=CC(=O)CCC53C)O)OC(=O)C)COC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
120

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.20971797

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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>
13  1  3
15  1  3
11  19  3
12  23  3
14  24  3
18  26  3
10  2  3
16  3  3
9  11  3

$$$$
NMPC 460-6,7-Dodecanedione (26257)
 OpenBabel03282619383D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -1.3276   -2.5231    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.5401    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.2568   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.2526   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.1032   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    1.1061   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.1012   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -0.1177   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.9474    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.9390    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -1.4385    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.4478   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    2.2979    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238    2.2843    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.8484   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.8166    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.8399   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.8189    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    1.6970    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    1.6541   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    1.6945    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    1.6642   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.4168   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    0.4883    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.4878    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.3873   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4926    0.3830    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.3753   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    0.3778   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.3591    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    2.8813    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    2.8773   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    2.1629    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993    2.8794   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    2.1413    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    2.8556    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  8  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
  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 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 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  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
 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>
26257

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
11 0.51
12 0.51
2 -0.57
7 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
0000669100000001

>  <PUBCHEM_MMFF94_ENERGY>
0.6556

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18341896346050597120
100836 57 18409451396928449684
122479 349 18333735744657965931
12390115 104 18340503247316692915
13955234 65 17973448707093837267
14123255 352 18411420635138646448
14123255 52 18410573985151457639
14123256 34 9511458956999701341
1420 369 8862944978597554060
14251732 14 16773497955146300797
14576447 43 11383842558579368028
14774955 27 18337386055022617085
15061688 2 18411421712938054390
15342168 16 18408042892647677149
15501527 16 18411141363364088209
15778101 99 18337112371243123300
17834072 32 18337391646948931412
20374829 77 9943811079741959045
20526848 3 18411141333167954865
20605781 2 18411419501283091525
20621476 66 18335425711974897260
20645477 56 18410014372630263972
212847 35 18341889676103647280
21426921 1 18124312963375260406
23272321 79 18410573998722168253
23402539 116 18272365416975133812
23402655 69 18131066017837356535
23403322 49 9871477512369481996
23590187 49 18410292518901929133
270888 7 18411135835593848809
2916195 48 18341611555058772016
293599 30 18411420617816384876
3014063 24 11602824626998432417
351380 3 9223230736731609573
449060 62 18341048519469469427
465052 167 8358247172722403857
5104073 3 18186239519745950923
5283384 27 17968084305952518837
59345606 38 18411699889559119317
59682541 35 18262529195175838169
59682541 52 17131563730294158636
6327066 14 18410290336985125276
77188 2 17473543551839317102

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
13.81
2.69
0.61
0.21
0.63
0
-15.65
-0.26
-0.02
-0.08
0
-0.03
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.44

>  <PUBCHEM_SHAPE_VOLUME>
174.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 459-6,11-Dimethyl-2,6,10-dodecatrien-1-ol (549641)
 OpenBabel03282619383D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.7161   -3.3429   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    2.0677    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.1498    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    1.9754   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.9767   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    1.8952    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    1.0122    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.5720   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.4523   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.3478    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.3148    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -1.0649   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -2.7280    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.9812    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -2.4171   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    3.0477    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    1.8407    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.7942   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    2.9881   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.0742   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    1.2593    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.6380    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    0.9733    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    1.2965    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265    1.7172   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    3.3236   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.0374   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.8079   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.7590    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.6547   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -3.4337    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -2.9251   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -2.9343    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.2350    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.0729    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -1.5626    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -2.3958   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -2.7626    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -4.2085   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  3  0  0  0
  3  8  1  0  0  0  0
  4  5  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  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
  7 10  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 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  3  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 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
M  END
>  <PUBCHEM_COMPOUND_CID>
549641

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 -0.29
13 0.14
14 0.14
15 0.42
2 0.14
22 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
39 0.4
4 0.14
5 0.14
6 -0.29
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <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>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000863090000000A

>  <PUBCHEM_MMFF94_ENERGY>
9.2843

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18045773486166049952
12400796 359 17913183632734270224
13032168 30 18054807331672637328
13931106 250 18191002535424366421
14178342 30 18198624521742685017
1420 336 18410299090101990083
14251711 518 18262808367090293474
14251757 17 17680953424000417655
15279307 12 18194429794762031628
20442098 301 18338525131715128384
23419403 2 16981750967441936729
238 59 17254270640687145203
257057 1 18266443459816070003
2748010 2 17689441490025229751
2803657 2 18336830917292992678
2897 32 18050298251371240565
8199 65 17547290463592648743

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.14
4
1.32
1.99
2.28
-0.25
1.45
-1.05
-1.83
1.38
0.07
-0.23
-1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
566.049

>  <PUBCHEM_SHAPE_VOLUME>
189.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 458-6,10-Dimethyl-5,9-undecadien-1-yne (5365876)
 OpenBabel03282619383D

 33 32  0  0  0  0  0  0  0  0999 V2000
    1.7145    2.0432    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.9849   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.7184    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.1109    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.3312    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.7850    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.1591   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.5201   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -0.5765    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -2.8051    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -1.6376   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.8510   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -1.0801   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    2.1811    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    3.0131   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    1.3583   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.8920   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    0.8077    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.2975    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.7770    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.5755    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    1.8051   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    3.2529   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.7848   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.6114   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.3670    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -3.1877    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -2.6682    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -3.5594    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -2.3991   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.9437   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.7216   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -1.2832   -0.4985 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  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  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
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  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
 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  3  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365876

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 0.14
11 0.14
12 -0.2
13 -0.18
18 0.15
19 0.15
2 0.14
3 -0.28
33 0.18
4 -0.29
5 -0.29
6 0.14
7 0.14
8 -0.28
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E0740000001B

>  <PUBCHEM_MMFF94_ENERGY>
10.2486

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17253701681937158218
116883 192 18262511499262348837
12400797 245 18342450405342867582
12616999 72 18041284386321858085
13083527 12 18261936484855971824
14251717 144 18411698832997235995
14251731 5 18266743484735874767
14251757 17 17970042497464391909
14350558 41 18340209708188427737
15757776 16 18410012160753774482
20201158 50 18335140924813088227
20621476 91 18047451358913650954
20645477 70 18342738572179162735
20653085 51 7853564738334654408
20671657 53 18335981991537704363
23590187 169 18272647995679409279
257057 1 18120085092179158234
2871803 45 18410295826084678476
3060560 45 18118969332753859860
33824 294 18339639069805462995
59391676 29 18272090513208591581
8199 65 18411138082046081762
94968 8 18413113874281368110

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
6.43
2.91
1.11
8.3
0.43
-0.27
3.87
-0.34
-1.97
-0.12
-0.26
0.01
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.66

>  <PUBCHEM_SHAPE_VOLUME>
168

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 457-6,10-Dimethyl-2-undecanone (95495)
 OpenBabel03282619383D

 40 39  0  0  1  0  0  0  0  0999 V2000
    5.0936   -0.5247    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.4991   -0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4622   -1.3167   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.3274   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.2156   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -0.1305   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    0.8041   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.4634   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -2.0899    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.8085   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    2.2260   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    0.3378    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.5846    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    1.8063    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -2.2349   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.2933   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.9817   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.6882    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.6398   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.5166    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    0.2400   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -1.1129   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    0.2425   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    0.8174   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.8582    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.2267   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -1.3481    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -2.4760    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.9321    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.5470    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.2349   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    2.3034    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    2.5660   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    2.9225    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457    0.9488    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    0.4195    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -0.7034    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    1.5348    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    2.5506    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    2.2184   -0.9789 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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  6  0  0  0
  3  4  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  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  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 12  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  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
 11 33  1  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
 12 37  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
95495

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
13 0.45
14 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
3 7 11 12 hydrophobe

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001750700000007

>  <PUBCHEM_MMFF94_ENERGY>
12.8878

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18413393150387706628
10803635 8 12031790228173484745
11046707 91 8070029969351063055
117890 112 18130785690054932568
122479 349 18336829787753497622
12346645 44 18409445852389343327
12507557 5 17748828527520089325
12555020 224 9007052427896892281
12596602 18 17240483623678467721
14123255 352 18410852140398400349
14123255 52 18411697660618818343
14178000 29 10303805492969525362
14251752 14 12463305665337622371
14252887 29 15285633257987585842
15188451 53 15864643876914460627
15415430 10 8286200560999818847
15501527 16 18341613741291960660
18222031 100 10231756678308844110
187816 3 14333412267549822462
193927 3 10737289004618881209
19784866 240 9079106779165445917
200 152 12967136025142032678
20112054 13 18260551129705502127
20281389 69 18412259549678634592
20374829 77 10159700179207800477
20621476 21 12613021740087095448
20621476 66 18411423929726969020
20645477 56 17988365956971540799
20645477 70 16558482911157411142
20671657 53 10015572935391301499
20724930 69 18342738524407034166
20871999 31 16702009916394408695
212847 35 18343579655783006944
21637258 2 11746934334447500537
22224240 67 18040437711630891899
23402539 116 17846491543459587292
23402655 69 17632578257935970940
23403322 49 9079112263522334373
270888 7 18199187300646500449
2916195 48 18412823616064908160
293599 30 18341895203420569340
314194 84 7997961388539014932
351380 3 8502652606303916901
4259306 186 9295296027524628560
49783359 22 12757143588971041024
5104073 3 18114733962903509866
59682541 35 18336273452914733203
59682541 52 16701749224332173788
7062679 6 18410295847913508188

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
13.06
1.99
0.97
6.73
0.2
0.16
8.6
1.94
-0.29
0.16
-0.9
-0.23
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.534

>  <PUBCHEM_SHAPE_VOLUME>
180.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 456-6,10,14 trimethyl-2-pentadecanone (2-Pentadecanone, 6,10,14-trimethyl-) (10408)
 OpenBabel03282619383D

 55 54  0  0  1  0  0  0  0  0999 V2000
   -7.7621   -1.0447    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -0.3016    0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3119    0.4713   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.4055    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -0.4506   -0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2481    0.3806   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.6804   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    0.0264   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.5103   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129    1.0677   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -1.0033    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273    0.4607   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.5297   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103   -0.1815    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    0.8240   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444   -0.6005   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.1477    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200    0.1640    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8126    1.0796    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.0701   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    0.9407   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2858    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -1.1873   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -0.9028    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.9486    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.1361    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    0.9350   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.1444   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    1.4922    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -0.7473   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.4571    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    1.0258   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.2856    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    1.8224    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    1.5978   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.7269    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.5843    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.2816    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    1.2735   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.1374   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -2.2292   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -1.0864   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -0.9362   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -0.7051    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302    1.3482   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    1.5626    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -0.2125   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9999   -0.8924   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -1.5098   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.5762    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822   -1.0431    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -0.4423    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175    1.5708   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7690    1.8250    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333    0.4995    0.1376 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  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  6  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  6  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 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6 26  1  0  0  0  0
  6 27  1  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 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 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 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  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
 14 44  1  0  0  0  0
 15 18  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
 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  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
M  END
>  <PUBCHEM_COMPOUND_CID>
10408

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
586
100
521
723
48
182
152
732
193
68
118
3
667
297
284
671
183
61
526
103
300
233
142
58
740
131
382
261
324
5
613
82
59
155
639
467
674
196
127
52
659
158
398
487
670
36
353
168
7
637
81
726
443
482
98
96
75
121
263
267
554
198
111
274
205
250
108
658
163
117
249
633
9
568
128
143
10
77
734
433
459
38
685
345
18
472
151
40
43
204
76
306
480
605
69
218
65
2
303
242
253
110
185
606
604
8
426
265
733
573
53
161
41
28
363
63
6
200
692
107
175
328
37
4
136
23
722
252
394
153
66
70
80
208
260
112
106
227
714
308
50
26
288
712
424
538
17
431
99
512
30
272
350
262
257
12
510
35
13
25
97
351
528
469
337
102
84
628
85
452
44
546
619
22
296
371
497
256
673
442
140
211
612
523
572
486
465
636
700
369

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
18 0.45
19 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
3 12 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
000028A800000001

>  <PUBCHEM_MMFF94_ENERGY>
20.1835

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17967532380420009770
106641 1 11674882208367060326
10904742 90 18409728465105567699
11135609 127 17131541860869599216
11315181 36 9295288361530082591
11638347 137 14851599960802410608
13073987 5 15502641660068995693
14123256 10 18334013886892957649
14150022 121 16226040051709027141
14251764 18 17966967223053780507
14251764 46 18410856559639809057
14428016 248 16515694333266396308
15690457 1 9511461108625114932
15716309 27 14851604392860246656
18006028 8 13183021817235201586
20621476 8 18343302552718889932
21150785 3 12823296797294232416
21315763 28 18114180843270814141
22224240 67 16587742057506167098
23035841 295 18410853274607064582
232437 2 17748828523219580851
23521765 1 18341895194688261861
249057 3 17917710235990453004
28498 318 17704076175075707596
33684 2 18410855455838475745
4325135 7 15357697495854695170
5283156 175 18343019970057387122
5758199 1 17530684311823891547
59682541 35 13695874739571764109
59755656 520 17676202506912921626
67123 10 18334576858210309205
8209 1 18413671313717863124

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
30.36
1.11
0.95
8.84
0.14
0.1
-4.63
0.45
0.62
-0.1
-1.4
0.24
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
707.536

>  <PUBCHEM_SHAPE_VOLUME>
245

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 455-5-Tetradecene, (E)- (5353013)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -1.8526   -1.3929    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.3394   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.0942   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -2.6513    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -0.0990    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -2.6497   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    1.1419   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.5548    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    0.4556    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.8594   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    1.1094    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.6329   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    2.2114    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    3.6367   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.5656    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.2364   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.5019    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.1421   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    0.7502    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.0802   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -2.8451    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -3.4833   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -0.9806   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -0.2255    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.5784   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -3.6119   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    2.0333    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    1.2478   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.5339    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.3929    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    0.3004    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.5859    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    1.9494   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.6628   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267    0.2488   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    1.0441    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    2.0183   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    2.0979    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.5300   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    3.7751   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.8674    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    4.3562    0.3427 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 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  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 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 34  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 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>
5353013

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
29 0.15
34 0.15
6 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 14 hydrophobe
4 9 10 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051AE3500000001

>  <PUBCHEM_MMFF94_ENERGY>
-4.7141

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18335984280539515098
12769317 202 18338505361901329173
14251732 16 18409733968029253739
14251764 38 18194118740556095487
14251764 75 18194414509116350273
14429380 56 18337378376243662469
14916288 52 11637723667129408724
16760501 71 18410582786473215017
17810953 82 18410857676447844272
17834072 32 18338797926230351499
17834072 33 18343014481200232031
20304884 271 18122907805158737034
20621476 13 18411138081919766993
21041028 32 17975682893294165654
22224240 67 11026386986230617806
23227448 37 18340767134850992447
23558518 356 17899697052899063995
3014063 31 18338797793102767869
474 4 18412263930518785971
5939293 188 18411133667262553140

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
11.36
3.83
0.67
18.43
1.57
0
6.78
-0.45
-3.87
0.16
-0.05
-0.02
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.175

>  <PUBCHEM_SHAPE_VOLUME>
185.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 454-5-O-methylhoslundin (15726099)
 OpenBabel03282619383D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8799    0.7995    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.9128    0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    2.8269    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.3631    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -2.9184    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -0.2157   -1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.0420   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    0.4436    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.6030    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.7068    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6391    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.6881    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.3511    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    1.7876    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -1.7976    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -0.3236    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -1.5718    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.1230   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    0.4512    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -0.0388   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516    0.0094   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.1342    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -0.9936   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    1.1867    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -2.6418   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545    0.0432    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    3.2076   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434   -0.7248   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.4554    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    0.4996   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639   -1.6027   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.7575   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.4464    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.6118    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.9502   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.9465    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.6898   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -2.2674   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -2.5922   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.0429    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529    0.9393    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192   -0.8281    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    2.7099   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    4.2887   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    2.9743   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025   -1.4666   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129    2.4080    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9186    0.7092   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -2.0938   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279   -1.7286   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337   -2.0896   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 35  1  0  0  0  0
 24 29  2  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 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15726099

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.16
10 0.08
11 0.08
12 0.08
13 -0.01
14 -0.15
15 0.47
16 0.05
17 -0.14
18 0.54
19 -0.07
2 -0.36
20 0.03
21 0.09
22 -0.06
23 -0.15
24 -0.15
25 0.28
26 0.14
27 0.28
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.15
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.36
7 -0.57
8 0.03
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 9 11 15 16 17 rings
6 20 23 24 28 29 30 rings
6 4 13 18 19 21 22 rings
6 8 9 10 11 12 14 rings

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00EFF61300000001

>  <PUBCHEM_MMFF94_ENERGY>
124.3876

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.873

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749110028493326920
10050765 1 18047473318357988128
10076449 9 18113343041823408443
10299344 5 17561084709078700198
10670039 82 17969236555805066644
11135926 11 18408600353359132911
11315181 36 17346599690441249129
11524674 6 12895068530999292701
11991303 11 17677063442161933226
12107698 1 15068624902649786622
12236239 1 17846780710680533321
12516196 113 18273495680537386440
12838862 33 18336813256345260624
13140716 1 18192720152980724016
13533116 47 18187641354955278354
13911987 19 18187916271094772255
13914758 101 13623526844699824020
14394314 77 18341899558955933369
14840074 17 18411981364472403364
15183329 4 18342455937704018646
15276724 80 18411978031920764182
15297060 5 17203614783413924691
15575132 122 18336261245647181652
15849732 13 18334862731233440255
16087824 20 18336828590365431525
18608769 82 18335424603113647370
18681886 176 17417802976317684963
21236236 1 18337675208942462681
21267235 1 18410019827027811392
21521721 280 18341897420098448200
21792961 116 17603584097947098890
22122407 14 14924239200891732548
22311459 1 18408604768943611704
23198884 109 17346884446577840522
23516275 137 16486157040440974454
23522609 53 17844555316859450552
23559900 14 18270675498016484712
23569914 152 17114640936034711271
23569943 247 17914906327275592838
23576562 1 17969778769118157005
24771293 8 18271240625418468608
25019877 29 18272938219625964878
2747138 104 18261126178787687616
283562 15 18336547101675429881
335352 9 18410577313814448252
350125 39 18410014295326770688
4258327 124 16951429757247776734
4325135 7 18060702784393071892
4340502 62 16443063898703784194
484989 97 18119525686091532563
497634 4 17775004561570674593
5104073 3 18116152156662261576
5265222 85 15410604939327665660
57527295 17 17750212774516059897
5969126 39 18335698325975387381
59755656 215 18408323268429348766

>  <PUBCHEM_SHAPE_MULTIPOLES>
596.88
18.74
2.45
1.28
16.29
0.23
-0.18
0
-2.18
-0.13
-0.43
-2.4
-0.02
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1319.451

>  <PUBCHEM_SHAPE_VOLUME>
318.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 453-5-methylpentadecane (32796)
 OpenBabel03282619383D

 50 49  0  0  1  0  0  0  0  0999 V2000
    3.5866    0.3573    0.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2897   -0.4274   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.3593    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.5465   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.4433   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.3263    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -0.4896   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    0.1191    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.6748   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    0.2963    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -0.4840   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -0.7566   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023    0.2975    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.4847   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -0.0932    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1569    0.2947    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    0.5959    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3518    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.7299   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.2961   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6157    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -1.4674    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.8476   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.6752   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -1.3991    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.5762    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.2729   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.7597   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.4250    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    0.3809    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    1.0505   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    2.2533   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    2.3312   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.4969   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    1.2253   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    0.5877    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   -0.7646   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -1.4183    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -1.6940    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -1.0244   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    1.2312   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017    0.5793    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8767   -0.7829   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8933   -1.4085    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -0.7654   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.8275   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    0.1575    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    1.2065   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2152    0.5789    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0350   -0.3131   -0.1330 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  9  1  0  0  0  0
  1 17  1  1  0  0  0
  2  3  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  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 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  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 13  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  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 45  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
M  END
>  <PUBCHEM_COMPOUND_CID>
32796

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
717
200
684
104
109
61
595
162
451
68
159
89
31
440
187
6
725
114
119
491
48
723
20
120
33
414
292
309
208
589
24
139
198
178
551
688
436
26
532
42
105
432
8
557
329
92
404
2
57
70
93
291
10
149
163
338
654
592
116
75
271
3
403
539
188
445
715
217
317
490
18
170
85
32
345
582
593
207
556
273
44
215
704
324
123
617
12
237
470
19
548
656
219
241
597
497
91
34
487
158
610
561
584
129
86
84
402
416
100
624
27
647
698
444
280
599

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 16 hydrophobe
1 9 hydrophobe

>  <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>
0000801C00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.3498

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 14692577598551190788
13533116 47 16588291761838639161
14123256 10 8286201651731698754
14251764 18 18202286891905530384
14251764 46 18113337509625969347
16120349 18 18340203090213894096
17834076 25 18410293613991904555
18006028 8 17561363980452644000
20621476 8 18334573538685756319
21150785 3 12396299257513371519
21267235 1 18334296461323377868
21315763 28 18410573998701316093
232437 2 18413671301423993342
23521765 1 18341894090934362347
246663 6 18113339708522591787
28498 318 18412262813763855526
33684 2 18412544306221044115
4325135 7 18342175562011679831
5283156 175 18060703879282437802
59682541 35 12031781474497249470
67123 10 18272088309652972370
8209 1 18413107260047420059

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
29.81
0.95
0.66
17.59
0.24
0.01
-2.21
-0.08
-0.71
0.1
-0.06
0.03
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
587.047

>  <PUBCHEM_SHAPE_VOLUME>
215.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 452-5-Methyldecane (93071)
 OpenBabel03282619383D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.7496   -1.6417   -0.3319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5170   -1.2032    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -0.4804   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.3195   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.3640    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -2.5875    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    0.0049    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    1.4355   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    0.9128   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    2.3042    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    1.2108    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -2.2190   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.6731    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.1005    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    0.1662   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.9132   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -0.8264   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.6211   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2675    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.8429    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -2.1335    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -3.5011    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.8832    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    0.4947    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -0.9263    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.0721   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.9618   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    0.4362   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    1.8556   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    3.0625    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    2.8187    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    1.7030    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    1.7158    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    0.2899    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927    1.8622   -0.2831 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 12  1  6  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  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 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  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
93071

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
00016B8F00000001

>  <PUBCHEM_MMFF94_ENERGY>
0.9255

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 8286206049820622397
122479 349 18266178516485077180
12616999 72 16845570894601028743
14123255 52 18339922713798953120
15775835 57 18342175595886231884
170605 34 18342178864366952143
177051 138 7925908175752675357
17834072 32 18194123138640374188
1798214 55 18411138069024244044
19782 4 18341044220059902936
20621476 91 17460333250991878465
20671657 1 18339081488682896662
20820808 20 18343021081689103923
21499 59 18341326773099421535
21524375 3 18340483490794217934
22096605 113 18410855439085952499
22959321 54 18341899554475972745
22959321 60 18260556653476374809
23500284 214 18335704995716056841
23532345 1 18409168779743438137
305870 269 18335135427634900138
449060 62 18412829062268055725
7364860 26 18339080363559811606
81539 233 18334856116994334284

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
8.24
2.52
0.85
7.49
0.53
-0.03
-7.58
0.78
-2.65
0.51
-0.19
0.01
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.256

>  <PUBCHEM_SHAPE_VOLUME>
149.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 451-5-methyl-3-Heptanol (86782)
 OpenBabel03282619383D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -1.3302    0.1899   -1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.4932   -0.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1843   -0.3472    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.2011   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7271   -0.1113    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.6584    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.9454    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.5329   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -0.1798    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5030   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -1.3606   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -0.4351    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    1.2330    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.0964    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    0.5178   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -0.6586    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -1.6969    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.9959    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    2.5000    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.4714   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -2.2456    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.6043   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -1.8416    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    0.8563    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.2384   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -0.8019    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.7322   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  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 10  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  6  1  0  0  0  0
  4 13  1  1  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 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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
86782

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000152FE00000018

>  <PUBCHEM_MMFF94_ENERGY>
7.6479

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131635569118705270
10857977 72 16878502466180560513
11062470 55 11239998949432227155
12897270 3 16008753510832918930
12932741 1 17895460505774052333
12932764 1 17458614640633384555
14325111 11 18338238270901968259
20201158 50 18333454226905798706
20281407 28 17821734922431946291
20711978 78 18339072800000752892
20871998 22 18129107714962327814
21293036 1 13407085807212782947
228727 97 13912325655140473813
29004967 10 18412260627873259264
5084963 1 17676206879041376705

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.38
1.41
0.87
2.41
0.41
0.21
-1.74
-0.42
-1.27
-0.1
0.28
0.02
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.114

>  <PUBCHEM_SHAPE_VOLUME>
118.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 450-5-methyl-2-(1-methylethyl)Cyclohexanol (1254)
 OpenBabel03282619383D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.4167    2.3656    0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.0351    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0704    1.1567   -0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1195   -1.3636   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.2825   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5705    1.0447    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.4666    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.0476    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -0.3844   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -1.0757    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -0.0067   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.0011    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    1.2366   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -2.2170    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.4865   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.3149   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.8891   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.1543    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -2.4073   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.5097    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.9985    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.4445   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.3190   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -0.3576    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -2.0566    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.8974    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -1.1242    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.9567   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    0.0983   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.8109   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    2.3126    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  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 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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 10  1  0  0  0  0
  8 11  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
 10 27  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
M  END
>  <PUBCHEM_COMPOUND_CID>
1254

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
31 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 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>
000004E600000001

>  <PUBCHEM_MMFF94_ENERGY>
20.9969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333445439191448178
10353120 184 18412270531899129789
10857977 72 18271795813695286792
11206711 2 18409163286475154517
12032990 46 18411140212360533419
14993402 34 18412547630251476767
15310529 11 17094961056581774839
15775835 57 18114186370903890398
161256 15 17616549783416208691
16945 1 18413390947090641139
193761 8 17762615492245295851
20201158 50 18343019999336389046
20645476 183 17822587099773130102
20653085 51 16081370704728568263
20711985 344 18056221088845716428
21040471 1 17907865002774873840
22802520 49 17700707159283309982
23402539 116 18129362865472434774
23402655 69 18123165946068869677
23463225 33 18262796263756480202
23552423 10 17973445695846255015
2748010 2 18049722124801065919
29004967 10 16272204172181368834
5084963 1 17676481718314714110
53812654 25 18411128143518028502

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.55
1.71
0.9
1.11
0.6
0.22
-1.23
0.21
0.02
-0.29
-0.59
-0.01
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.915

>  <PUBCHEM_SHAPE_VOLUME>
134.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 449-5H-Dibenzo[c,f][1,2]diazepine, 3,8-dichloro-6,11-dihydro (622034)
 OpenBabel03282619383D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.2222   -0.5962   -1.2379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -0.6149   -1.2498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.6562    0.9262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -1.7275    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.1633    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.7040    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.6713    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -0.6610    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.6981    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.6504   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.6205    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.0467   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -1.0703   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.2499   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.2289   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.0981   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.1192   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    0.8364    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    2.2602    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.5491    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -2.6711    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    2.7102    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    2.6813    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.1028   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -2.1259   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.0026   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965    1.9872   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  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  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  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
 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
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
622034

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
2 -0.18
20 0.4
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.5
4 -0.5
5 0.29
6 -0.14
7 -0.14
8 0.1
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 donor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings
7 3 4 5 6 7 8 9 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>
00097DD200000001

>  <PUBCHEM_MMFF94_ENERGY>
63.5066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
27.027

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17822560647433375877
10756046 5 18266175033118842223
11796584 16 15913051975764563941
12670546 177 18412262843733603455
13214271 11 8934997040669891921
14576447 43 18343017774959944254
14911166 2 18409169909124664502
14993402 34 18040998448874256820
15163728 17 16444454694929074911
15536298 74 18343861143227985512
15775835 57 18186805738105822844
16752209 62 18059282181104984561
16945 1 18409166623173957690
17870717 6 18129679516563388518
1813 80 14045749243998835840
18186145 218 18408603660346384976
19784866 170 9079119964224499288
19784866 240 16773805791714298078
19862831 5 18412826875913248808
200 152 17703793613092514556
20361792 2 15482671290392609425
20645476 183 17676208008607564259
20645477 70 18060422430328816892
20671657 53 16989127569092617496
20871999 31 18410578366081624021
21267235 1 18341339945885580335
21634736 98 18342173401384887820
21637258 2 15985096423377025575
221357 26 18341891892196158037
221490 88 18268156525050056506
22713019 99 18130787875528712991
22854114 59 11746934287176415133
231179 274 16733256902430470068
23379529 103 17774160261189736055
23402539 116 18200879478773602652
23402655 69 18336827476913581253
23493267 7 17530685437221380873
23557571 272 17631998810802409906
23559900 14 18343303704356012424
25 1 18114185189919713850
2748010 2 17330553657725558761
2871803 45 18410285930664735749
296302 2 13623526853284418949
3060560 45 18187076274017089094
3082319 5 18408038502948520073
3286 77 16415477168441016104
4028521 119 18040991843525798589
4280585 95 17480028488795092814
465052 167 17346034610389771303
474 4 16950569912520122332
4990 188 18273495667393599429
5262128 65 17916886663258542028
57096353 35 18409440389132719303
9709674 26 18268151035971069330

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.63
9.29
1.75
1.08
0.18
0.18
0.08
-1.53
5.45
0.03
-0.21
-0.05
-0.12
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
736.141

>  <PUBCHEM_SHAPE_VOLUME>
190.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 448_CID_5364600
 OpenBabel03282619383D

 60 59  0  0  0  0  0  0  0  0999 V2000
    1.3576    0.0400   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.3958    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.0085    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -2.1345    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    2.4759    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -1.6939    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    3.0742   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -1.6464    2.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    3.0061   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -3.0283    2.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    3.7386    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -3.8338    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    5.2100    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -3.0689    5.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    6.0493   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.6857    7.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -3.5213    6.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   -2.6433    7.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610   -4.0102    7.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -4.8379    8.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.4058   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0178   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.4160   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -1.9754   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.8966    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.7640    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -3.2000    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -2.0657    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    3.0594    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    2.5832    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.3554    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.7172    2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    4.1167   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    2.5737   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -1.0188    3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -1.1303    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.4147   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.9584   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -2.8861    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -3.6091    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    3.6746    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    3.2130    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -4.7805    3.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -4.1040    3.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    5.6306    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    5.2922    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -2.0754    5.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    6.0019   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    7.0957    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    5.7161   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -3.0770    8.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -1.6551    7.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -4.5313    6.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -2.0221    8.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -2.1389    6.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425   -3.8513    7.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -4.5815    6.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -4.3061    9.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -5.7880    8.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -5.0742    8.6092 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 17  2  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  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 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  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>
5364600

>  <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-5-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-eicosene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-icos-5-ene

>  <PUBCHEM_IUPAC_NAME>
(E)-icos-5-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-icos-5-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-eicos-5-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/h9,11H,3-8,10,12-20H2,1-2H3/b11-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
QRJSGJWTKHSNMK-PKNBQFBNSA-N

>  <PUBCHEM_XLOGP3_AA>
10.1

>  <PUBCHEM_EXACT_MASS>
280.313001276

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC=CCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC/C=C/CCCC

>  <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 447-5-Cyclopropylcarbonyloxypentadecane (549501)
 OpenBabel03282619383D

 57 57  0  0  1  0  0  0  0  0999 V2000
    2.8837   -0.3890    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -1.3649   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -2.7241    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -3.8466   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -3.1354    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -1.4291   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.8977   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3788    1.4972    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    1.8056    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.5962   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.2276    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    0.3170   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.2134   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.9630    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    0.0667   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    2.1103    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    0.7301    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3758   -0.1345   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892    1.4996   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7423    0.4881    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9133   -0.3888   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -3.0036    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -3.6764   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -4.8546   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -2.4961    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -3.6646    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    0.8479   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    2.4869   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    1.6341    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.9417    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    2.7956   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    0.4169   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.3781    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    2.1934   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.4260    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    0.1016   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.6413    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0302   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    0.2414    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    1.9299   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.1616    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -0.1486   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -0.8925    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    0.9653    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372    1.6844   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885    2.3290    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    3.0697   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986   -1.0860    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -0.3834   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291    0.5582    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    2.1834    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    1.2980   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8166    0.7003    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8204    1.4502   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8912   -0.5872   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8609    0.1051   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8875   -1.3480    0.2571 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  6  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 25  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  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 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  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 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  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 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
 19 52  1  0  0  0  0
 20 21  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
>  <PUBCHEM_COMPOUND_CID>
549501

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
2 -0.57
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
3 -0.1
4 -0.2
5 -0.2
6 0.72
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 19 hydrophobe
1 2 acceptor
1 21 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008627D00000001

>  <PUBCHEM_MMFF94_ENERGY>
12.6911

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11719270 70 18408881841752865506
13073987 5 18340488864220766033
13533116 47 18342736291709595881
14118638 360 18343303631099183129
14251764 18 17917993876353445393
14251764 46 18409166636412910632
15510794 2 17967535684426130579
18335252 98 18335139796107341517
19427546 62 18264490761947306552
20157964 124 18409167710349322313
20645477 70 18342460283656664150
20771845 140 16773791456058021782
20771845 171 17676215654825432550
21049683 118 18123726894409042056
220451 1 17988918986315308557
22224240 67 18411415155245894352
22956985 138 17826781544446322562
33684 2 18343584062098147321
33824 294 18409167684653365130
4073 2 18335986488764089467
4340502 62 18408041823311479518
57359948 33 17603867758956636525
59520757 100 17969231203817555154
6025842 7 18410012122162424310
8209 1 18272652376488483273

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
25.34
3.24
0.83
60.94
4.42
-0.08
-9.52
-1.02
-7.33
0.51
-0.47
0.36
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
786.681

>  <PUBCHEM_SHAPE_VOLUME>
263.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 446-5-Butylpyridine-2-carboxylic acid (3442)
 OpenBabel03282619383D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.8158    1.3126    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.9295    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.1248   -0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.0089    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.1090   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.0525   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.1170   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.2106    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.3084   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.0621   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.2847   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -0.0535    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.0306    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.8384    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.9170    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -1.0236   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7218   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017   -0.8674   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.8883   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.6252    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    1.1399    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.2377    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -2.2575   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    2.0221   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -2.2126    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    1.3572    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  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  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 10  2  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 11  2  0  0  0  0
  9 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
 12 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3442

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.16
11 -0.15
12 0.4
13 0.63
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.62
5 0.14
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 1 2 13 anion
6 3 7 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>
00000D7200000001

>  <PUBCHEM_MMFF94_ENERGY>
24.1083

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18040433304240169268
11132069 177 18412550894220763517
11401426 45 18410853257321596661
114248 4 8430311347150901650
12119455 92 17275101713256249646
12251169 10 18410009961994289100
124424 183 17458062677374988021
13214271 11 18343018887356337573
13675066 3 18409733954268463550
13690532 89 16153706527148798922
14943859 89 16774076271891241806
15048467 5 14045750305008771195
15219456 202 18059581235034873406
16945 1 18337126617464969583
17846911 113 18343584031869319740
17870717 6 10665222597566499176
187816 3 9871750204290916854
19026448 4 17131846334540981167
19026448 5 16298681550265381935
200 152 14634865349484045452
20374829 77 11097850804991306008
20645464 45 18131635594687964710
20645477 56 17989483039800920644
20645477 70 13479125775643808432
20871999 31 9079125461793557938
21119208 17 11384114154972704394
21293036 1 10519985958927182822
22485316 2 13262397782548442672
22926399 37 14836403653322947610
23402539 116 18341604936814589687
23402655 69 11095898033411480627
23532345 42 18410020939556177582
23559900 14 18270418091930856846
2748010 2 18048047272276071951
42 15 18040152903485122698
449060 50 17346602984390917190

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
9.12
1.2
0.89
7.23
0.04
-0.03
-0.95
-3.73
-0.91
0.04
0.6
-0.01
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.958

>  <PUBCHEM_SHAPE_VOLUME>
145.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 445-5-Butylnonane (300476)
 OpenBabel03282619383D

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.0125   -0.7533   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -1.1131    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -1.1192    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.7008   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.9097   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.9212   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7800    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -1.3751    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -1.3764    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    3.1792   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.1455   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029   -1.2064   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    4.2599    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.4037   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.5335    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -2.1678    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -0.5434    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -2.1743    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.8526   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.8472   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.4632   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.1496   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    0.1373   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -1.4726   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    1.6419    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.7017    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.8348    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -2.4415    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   -2.4326    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -0.8117    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    3.2798   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    3.3297   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -1.6961   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -1.4871    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.0828   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361   -1.5474    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -1.7895   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.1558   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    5.2509    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    4.2076    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    4.1569    1.3341 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 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  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 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 10  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 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 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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
300476

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 12 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>
000495BC00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.3789

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17916018156420239367
12119455 92 11312057634139017326
12788726 201 18261673667101631234
13134695 92 18338514248304683565
13294875 104 17697883927030172929
136203 1 18194401082821054160
17041 49 18340502131284552995
18410436 195 18410295838974939493
187816 3 17821731628334877298
18785283 64 17756144844825452657
20097449 115 18411135852847044889
20510252 161 18336543803335432842
20671657 1 18123193665175399927
20671657 53 18412268358756551571
20711985 327 18341056284728441495
21029758 11 18408040727731036387
21041028 32 18411983568107526893
21202864 24 17983309126944224089
21426921 1 18194966245368253006
22182937 141 18055632807676642368
2297311 6 18340215098657468070
23352939 185 18272941552684031800
23402539 116 18342734092233341575
23419403 2 18117252917450417317
23557571 272 18339084783276214926
23558518 356 17901959538781246634
305870 269 17690561209864607861
57672749 33 18269271438087911592
58734987 43 18337675320563554839
621550 34 18131626773622100406
68521 5 18336828584977850108
7364860 26 18194966476911371605
81228 2 18118982303301275226

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
8.09
3.94
0.83
0.02
7.86
-0.02
-8.95
0.06
-0.14
0.71
0
0.11
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.474

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 444-5-Acetoxymethyl-2-furaldehyde (66349)
 OpenBabel03282619383D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.0099    0.4046   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.1283    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.0583   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.9413    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.6341   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.5269   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.5871    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.1079   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.1066    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    0.2949    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    1.0453   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.9906    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.5303   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    0.0490   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.5137    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.5896    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    1.9496   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.3854    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    1.9762    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    1.1216    0.9453 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  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  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
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66349

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.66
11 0.59
12 0.06
15 0.15
16 0.15
17 0.06
2 -0.43
3 -0.57
4 -0.57
5 -0.04
6 0.46
7 -0.15
8 0.05
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 7 8 9 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>
0001032D00000002

>  <PUBCHEM_MMFF94_ENERGY>
7.7321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16630514155233328253
122479 349 18412261761291172040
12251169 10 17603586330749792053
12932764 1 18201443618464775886
14252887 29 11674883277460684020
14897335 6 18335135367468480151
15775835 57 18040715852905670802
17846911 113 18408036295335407857
18186145 218 17203057365061089966
20279233 1 18131071558645946022
20645464 45 18411705395649287527
20645477 56 18412262860823788376
20645477 70 17203334377672301806
21119208 17 15697997418535661533
22926399 37 16630524059364570529
23380061 50 18342173397052724576
23402539 116 18335975476415539319
23500284 214 18411704274852610649

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
7.77
1.26
0.91
2.68
0.2
-0.05
-3.58
-0.77
-0.77
-0.21
0.66
-0.01
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.054

>  <PUBCHEM_SHAPE_VOLUME>
129.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_443-5-methylgenistein(5748551)
 OpenBabel03282619383D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.0155    2.2165   -0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -2.3898    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.6703    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093    1.0513    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -0.3478    0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -0.1078    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    0.6005   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.2345   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.4992    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.0660    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.3527   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.6264   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.8427   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.6715    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.6717    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.3879    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    0.0814   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    0.1528    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.1539   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -0.1182    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -3.1939   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    2.6723   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    2.7189   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -1.4163    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.5967    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.0490   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.1817    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.3640   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -4.1522   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.7205   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -3.3793   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677    0.2649    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424   -0.5178   -0.8374 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 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 18  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 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 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5748551

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.08
11 0.03
12 -0.15
13 -0.07
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
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
3 -0.57
32 0.45
33 0.45
4 -0.53
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 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 9 13 rings
6 11 16 17 18 19 20 rings
6 6 8 10 12 14 15 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>
10

>  <PUBCHEM_CONFORMER_ID>
0057B74700000001

>  <PUBCHEM_MMFF94_ENERGY>
75.9015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17917134080088484296
10062212 137 18187364371712297571
10366900 7 17418375779205541280
10411042 1 17977948213680911395
10616163 171 18409168831030357650
11045977 3 18059568122478775632
11132069 177 18412263943229438969
11524674 6 17418370277563919454
11646440 116 18201449077716336873
11796584 16 18342178843842129606
12011746 2 18410849946002278525
12236239 1 17530967982088104636
12346177 29 18271801375878668079
12390115 104 18127419947281342041
12403814 3 17240481382206296349
12616971 3 17167580510136688662
13140716 1 18265335182619154481
13544592 145 18131079194818275694
13583140 156 14836121099919295630
13862211 1 18408885170336935691
14386348 63 18060704987716316182
15042514 8 18337113488130143507
15099037 51 18410013239022817477
15196674 1 18336829800453841541
15375358 24 18059859458415216799
16752209 62 18261383460033978995
16945 1 18409448098709941005
17492 89 18050286173944894267
17804303 29 18411701019172655953
1813 80 16805608015013714638
18186145 218 15285636651011762408
19141452 34 18201721790453289495
200 152 16081084866503174756
20279233 1 17989492917845867446
20681677 155 18260267460274647762
21033648 29 17274527755027680280
21267235 1 18335426807011891363
22182313 1 18197803066967519423
2297311 6 18412553089408318860
23175994 123 17418096524495152161
23366157 5 17753611544286690060
23402539 116 18413102870511657671
23557571 272 18272936054693278254
23559900 14 18342741836507535292
26918003 58 17561083614041472322
3004659 81 18261116219639554054
335352 9 18409166619522782925
34934 24 18408600349063873259
4214541 1 18410575102032988632
5104073 3 18337677532498340241
5385378 56 18195819475144879003
542803 24 17385726893867996868
559249 180 18260544494155233114
59755656 215 18340209579534873894
602551 16 18412541042125176490
67856867 119 18115875273185353900

>  <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.03
2.19
0.94
7.62
1.33
0.01
-0.2
-0.39
-2.93
0.32
0.95
0.06
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
895.525

>  <PUBCHEM_SHAPE_VOLUME>
214.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 442-5-[(5-methyl-2-furanyl)-methyl2-furancarboxaldehyde (605272)
 OpenBabel03282619383D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.0288   -0.6077   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.2219   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -1.4760    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.1705   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.6583   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.9506   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.2534    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.8548    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.7016    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    0.2583    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    0.9417    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.2196   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -2.2024    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.3520   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    0.6922   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.2432   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.2636    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.6752    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.3447    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.2119    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -2.4061   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -2.3106    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.9591    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -2.1617   -0.7844 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  6  1  0  0  0  0
  2 12  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  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
605272

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.15
11 -0.15
12 0.05
13 0.18
14 0.59
17 0.15
18 0.15
19 0.15
2 -0.28
20 0.15
24 0.06
3 -0.57
4 0.36
5 -0.04
6 -0.04
7 -0.15
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 5 7 8 10 rings
5 2 6 9 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>
00093C5800000001

>  <PUBCHEM_MMFF94_ENERGY>
6.7955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409167731465430199
11127187 94 14851895759210125553
11769659 78 18409166610420930641
12006461 19 18337392643317897610
12251169 10 18059570325749265492
12346177 29 18188482485196867173
12932764 1 17346308323922922340
13296908 3 18187077326231497988
13693222 15 18273215313340107817
13740256 8 18268430127890368358
13764800 53 12895068578290710237
1420 369 18335706069901330419
14251710 61 18335143085245201235
14252887 29 18261111919379927640
14350558 41 18188212112351634589
15239191 94 18260831436809934418
15375462 189 18059852934370469505
15775835 57 10592051262304748065
17134986 127 9295024443931440721
177051 138 18408886252061896399
17804303 29 18270971124308698046
18186145 218 7925633349184976332
19107657 162 18408318882618899522
19107657 9 12895066353587418976
193927 3 17967827071475561075
19422 9 18336553728825349820
200 152 17988062444834061381
20281407 28 18187927210291792996
20281475 54 18262522481577613806
20361792 2 17095529469681089764
20442098 301 18272363191897452126
20559304 39 18341054120075623244
20645477 70 17822853212015429823
20653085 51 9295290564305135725
20671657 53 17095515223274516853
21065199 12 18201715128900828936
21501925 9 18337669814631778765
22169311 14 18129942261019214632
22445834 79 18342736325441664452
22646028 28 18259985980807953059
23503958 8 18340488854907716610
23559900 14 18412255117119384840
31174 14 17916860343371995720
4072396 5 17917722301344761415
449060 23 17968097478120803616
5374978 207 18060422438945092609

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.57
1.92
0.93
1.48
0.57
-0.04
4.52
1.78
-0.14
0.11
-0.12
-0.2
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.305

>  <PUBCHEM_SHAPE_VOLUME>
152.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 441-5,9-undecadien-2-one (57215734)
 OpenBabel03282619383D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.9981   -0.3892    0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.2733    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.8498   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.0649   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -0.7257    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.5135   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6374    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.3593    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    0.6176   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.6589   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.6791    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    3.0091   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -1.3105    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -2.0899   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -2.8016    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -1.9424   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.8821   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.0847   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.7138    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -0.9395   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -1.5764   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.5789    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.7137   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    2.4946   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.7458   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    1.6820   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    1.5880    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    3.2734    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    3.0206   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    3.7774    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  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
  5 20  1  0  0  0  0
  6  7  2  3  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  3  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  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>
57215734

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 -0.29
12 0.14
2 0.14
21 0.15
22 0.15
23 0.15
27 0.15
3 0.14
4 0.06
5 0.14
6 -0.29
7 -0.29
8 0.45
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
4 3 5 7 9 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>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
03690AF600000001

>  <PUBCHEM_MMFF94_ENERGY>
2.6051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 10159692470084395627
11615756 256 18341339907067422280
12162725 195 18407759257007159974
13618510 140 18338233748169660133
14123255 52 18122627150378556521
14123260 362 18115322179669602100
15442244 35 18264203626203556962
17802600 8 18343013428146916633
17834072 32 18338238146158623085
20112054 60 18412263947571768695
201361 129 18187079529845360522
20621476 13 16749583245734028005
20671657 1 17905895777571164719
20767249 271 18341891874789240528
21524375 3 18342172233043136863
21652331 79 18338519749851951185
22182937 141 18199760141640293601
22485316 2 9439409016761968606
22959321 54 18337951191172219383
2306618 200 18202290216490020147
23402539 116 18270954760926996767
23557571 272 18059027197217965903
8199 26 18410858737214809796

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.84
2.81
0.74
6.08
1.72
0.01
2.97
0.5
-2.25
-0.06
0.14
-0.01
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.943

>  <PUBCHEM_SHAPE_VOLUME>
151.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 440-5,7-dimethoxyflavone (88881)
 OpenBabel03282619383D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.5745   -0.7655    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    2.1019    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -2.6244    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    3.0387    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.7218    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.5522    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    0.8792    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    0.3361    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    1.8926    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.6792    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    1.6101    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.0066   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -1.5263    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.2499    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.8337    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -1.1730   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    0.5097    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4971   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -0.6556   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    2.7048   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -3.8986    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.6444    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    2.4697    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -0.1378    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    1.7386    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -1.8427   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    1.1619    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -2.4037   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -0.9084   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    3.7488   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    2.1948   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    2.6763   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -4.0665    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -4.0385   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -4.6573    0.0936 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  7  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  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  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 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88881

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
3
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.15
11 -0.14
12 0.03
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
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 0.15
3 -0.36
4 -0.57
5 0.09
6 0.08
7 0.08
8 0.05
9 0.47

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 6 8 9 11 rings
6 12 15 16 17 18 19 rings
6 5 6 7 10 13 14 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>
00015B3100000004

>  <PUBCHEM_MMFF94_ENERGY>
84.7236

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268691871908193194
10411042 1 18193839477657035699
105312 117 17823687561010542349
10616163 171 18412266116752357878
11552529 35 17632013155919636663
12236239 1 17531533088431528736
12293681 160 17841698626705095249
12403259 226 18196931291326417649
12969540 114 18045484345031984357
13140716 1 18342181102150700905
13583140 156 17917984010306878436
13675066 3 18201997750881597208
138480 1 16320904510135177905
14508225 48 18265602364229359053
14790565 3 17764032367744844281
15042514 8 18409455812661017979
15196674 1 18411982460179686920
15352361 1 18339643472194966162
15375358 24 18200592497617014236
17492 89 18410294748481046814
1813 80 17748829639642007148
19141452 34 18342746234316526691
200 152 16916776336894230380
21065198 57 18412545380036623704
21065201 7 18409725154149551626
21267235 1 18410020952298927218
21339142 51 18411134714944851797
22122407 14 15769781277038315666
221490 88 18265900352722365106
23366157 5 17897164843693301532
23402539 116 18335978701703376140
23557571 272 18343308058835288790
23559900 14 18270399383200715350
2748010 2 18341323491855495217
335352 9 18339362937863417084
3421961 26 17908144635326951643
34934 24 18262513680699111336
4214541 1 18411700967775206744
5104073 3 18343862213107275186
54173680 148 18411140246857110009
559249 180 18188768328166016730
573450 72 18187635887055332226
58779409 54 18410003343396925637
59755656 215 18410292484732562783
633830 44 16805899415670148556
77779 3 18412546509671090290
9709674 26 18272093734534608982

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.69
10.24
3.4
0.74
11.14
1.16
0.08
2.91
0.37
-5.39
0.24
0.13
-0.11
1.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
900.556

>  <PUBCHEM_SHAPE_VOLUME>
219.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 439-5,7-Dimethoxy-6-methylflavone (14583632)
 OpenBabel03282619383D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -0.8580    0.8141    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -2.1004    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -3.0166    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    2.6440    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.2812   -0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3118   -1.5767    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.7016    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.5793    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -1.8755    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.0681   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -0.8659    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    0.2581    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.6998    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.5379    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -0.4042   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    0.8614    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.0963    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -0.0827   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    1.1827    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997    0.7106   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -2.7094   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    3.1621   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.3768   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -2.4116    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -1.4972    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    2.6982    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -1.0249   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.2307    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    0.0224   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    0.9374    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -0.7960    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -0.4509   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    1.7978    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544    0.9600    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -2.2316   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -2.6539   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -3.7621   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    3.5066   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    2.4082   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    4.0146   -0.9632 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 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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>
14583632

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.36
5 0.42
6 0.06
7 0.09
8 0.08
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
00DE875000000001

>  <PUBCHEM_MMFF94_ENERGY>
88.3489

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905325122536611426
10595046 47 18201715189462906997
10693767 8 18058447612920037366
10906281 52 18339091462298227232
10967382 1 18410573977015203858
11471102 20 18410008801910234883
11796584 16 14692856886788427557
12107183 9 17625268507314109649
12236239 1 17917990560089819833
12403259 415 17967248672830510181
12633257 1 18188194486148730306
12644460 14 18114455682580756922
12730499 353 18335426798021010683
13140716 1 18334013916826087762
13167823 11 18201716233161123887
13583140 156 16805592690343406265
13836976 161 18410009957704681188
14528608 73 18412823625055834461
14790565 3 18410862070484510577
14848178 96 18338232790170900745
15196674 1 18337107985485337235
15342168 16 18188773971499803821
15475509 8 17483422740875655174
15536298 74 18272367534098721803
15848702 151 18129943360720837599
17818456 19 17272580408508299825
17844677 252 18337677408651000669
1813 80 17984711012891234462
18186145 218 18335417941882809735
200 152 18202556268739979403
204376 136 18261955253741846017
20612939 158 18410854348095772093
20645477 70 18410289190386781223
21033648 144 18189042243577988285
21033648 29 17240751874977985557
21033650 10 15912790322146385243
21267235 1 18270968925454669507
21709351 56 18339357440621516413
22182313 1 18190198942674607459
2255824 54 18411135797023409330
23402655 69 18271522095434774445
23557571 272 16081357498052318991
23559900 14 18342455946156751234
29717793 49 17917140599395197669
335352 9 18409730673530485166
34797466 226 15626218070023093297
350125 39 18336264557246762828
42630746 31 18411696569354305170
474 4 18409728473932177579
495365 180 17988069119287170232
5104073 3 18261387922468226464
5281201 14 18261388897652746517
543358 83 18342460318021618562
602551 16 16081668741605633403
6034566 193 17681570442838692077
633830 44 18411700967928272199
7164475 11 17915744180308941888
8272917 22 18341614793437512190
9709674 26 18411984654396739951
9841814 1 18188202092583550946
9971528 1 18200870669679673026
9981440 41 17407937239155511001
9999458 23 18260831470927105694

>  <PUBCHEM_SHAPE_MULTIPOLES>
429.27
11.14
2.91
0.95
11.1
0.19
-0.18
-4.18
-1.55
-4.49
-0.42
0.47
-0.06
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
936.579

>  <PUBCHEM_SHAPE_VOLUME>
233.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 438-5,7-dihydroxy-6-methyl-3-(4-hydroxybenzyl)-chroman-4-one Homoiso (404572)
 OpenBabel03282619383D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.4173   -1.8440    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.2598    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598    2.2157   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    0.6841   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -2.0734   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -0.7772   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    0.2464    0.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9575    1.0209    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.0814    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.0353    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.2324   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.1627   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    0.5411    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.8583   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.9324   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    0.0830   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.4811    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.1279   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -1.3091   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.9254    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.6835   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322   -0.3433   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.9415    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    0.0666   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    0.9602    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    2.0939    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.7072    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.9449    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -3.0172   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.9353    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    1.9264   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.7242    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    1.1405   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    2.4431   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -3.0124   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    1.5787    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.0030    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    1.4620    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -1.4904   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  6  0  0  0
  8 13  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
404572

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.42
11 0.09
12 0.08
13 -0.14
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 0.28
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.45
39 0.45
4 -0.36
5 -0.53
6 -0.53
7 0.06
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <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 9 10 11 12 rings
6 11 12 14 15 16 19 rings
6 13 17 18 20 21 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
42

>  <PUBCHEM_CONFORMER_ID>
00062C5C00000005

>  <PUBCHEM_MMFF94_ENERGY>
77.4872

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18334013917443012540
11315181 36 17917716816180901296
11524674 6 16702302364706852735
11796584 16 18201442493362829014
12107183 9 17612581233908771560
12236239 1 17967250905733358476
12390115 104 18057893442196032905
12403259 415 18338222808672186096
12730499 353 14562529566525674704
12788726 201 18338233748164619936
12954195 1 18200597999122298520
12969540 114 14562523011872811298
13288520 33 18342739619602485156
13533116 47 17676480606720259234
13782708 43 17202477978210454711
13862211 1 18340761645935567855
13914758 101 14620524376378656195
14528608 73 18040434417142789380
14790565 3 18409168771164351873
15183329 4 18409445873484306654
15196674 1 18338793519752297905
17804303 29 18342452690349793481
17844677 252 18202004360657379288
1813 80 14405197191884899008
18681886 176 18411134771512240512
19489759 90 16200436853576674227
200 152 16272209678529792040
20374829 77 18343018908741457534
21267235 1 18337674226275556051
2215653 11 18060697277965215878
2297311 6 18342460352212577845
23035841 295 18410575076321148745
23175994 123 16988841695974437401
23402539 116 18343015610064149647
23522609 53 18193585382743720937
23559900 14 18271518805806850224
26918003 58 14045738236081941468
29717793 49 18412832383021308086
3004659 81 18334857221660720356
3009799 131 10951768539326809827
3298306 158 18060137626631749902
335352 9 18411415112369899269
350125 39 18408321060114675017
4214541 1 18410291402337214572
44062 13 18059010704396096646
465052 167 18130793425111801846
5104073 3 18340482378360726833
542803 24 17458060473803713322
559249 180 18412260631736106126
59755656 215 18341894039336836775
6138700 20 18412265008750931430

>  <PUBCHEM_SHAPE_MULTIPOLES>
438.11
15
1.93
0.9
8.6
0.07
-0.05
1.4
2.37
-1.85
0.06
0.72
0
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
962.021

>  <PUBCHEM_SHAPE_VOLUME>
235.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 437_CID_91144
 OpenBabel03282619383D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -0.2621   -0.6359   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    3.1433   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    2.1396    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -2.6091    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5296   -0.6333   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.4702    0.3905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6262    1.7746   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    0.8115   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.4491   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    2.0180   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.1755    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.5978   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.9264    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.2263    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.4852   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -2.9522   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    0.0418    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.0374   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -0.1155    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -0.2305    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -0.2347   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -0.3687   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    0.5425    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    2.6146    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.7466   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -2.9671   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -3.7290   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -3.2310    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.1466    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    0.1263   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    0.7717    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -0.9495    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -0.0814   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -0.3336    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066   -0.3425   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    2.0866   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -2.4171   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -0.6962   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  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
 21 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91144

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 -0.14
12 -0.14
13 0.08
14 -0.14
15 0.08
16 0.14
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 0.08
29 0.15
3 -0.53
30 0.15
34 0.15
35 0.15
36 0.45
37 0.45
38 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 0.09
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
42

>  <PUBCHEM_CONFORMER_ID>
0001640800000002

>  <PUBCHEM_MMFF94_ENERGY>
70.628

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194401087870758974
10967382 1 18410573994448260998
1100329 8 18340204223667970242
11471102 20 18409449214884544741
11578080 2 12397964051135763142
11796584 16 16443063885233294050
12011746 2 18335708243344224926
12107183 9 17624709955507315923
12236239 1 17703792517712291283
12553582 1 18412543176238625934
12596602 18 17203608202906121667
13140716 1 18195245748638554928
13402501 40 18113903775426395531
13464513 79 18342458132226227774
13533116 47 18272651273002946779
13544653 18 18334862671130362701
13836976 161 18408608088884811990
13862211 1 18410291377026424666
14386348 63 17822012021332613995
14790565 3 17759252082272008268
14844126 61 16316119448031884594
14863182 85 18411991234745632422
15196674 1 18338516318399843988
15961568 22 16298675004735607204
17357779 13 18114733867908184237
17492 89 18049155563007742658
1813 80 18271821072361168085
18222031 100 18341330011494336402
200 152 18343861100494362889
20028762 73 18130785672358768366
20511986 3 17846486037839216185
20645477 70 18334572447215495255
21033648 29 17895740885930150757
21197605 99 18122634018015867563
21267235 1 18412832365224474542
21285901 2 17749385936638281159
21623969 137 18335145318818008523
21641784 216 17969522445533995372
221357 26 18261384534504063325
221490 88 18336264522976123708
22224240 67 18271799164571468834
2255824 54 18341336690068306965
23559900 14 17313107474978692113
26918003 58 18260832605067114059
2871803 45 18260267400023974394
335352 9 18411141364302851414
33824 294 18409164424535830162
345986 75 18058724698085795184
34797466 226 16370735841378624231
3633792 109 18341043044325014669
42630746 31 18342176682940147622
46194498 28 17676488384452280357
474 4 18268711786732826465
5104073 3 18267860576202370664
5283173 99 17896590701060167621
602551 16 15123216784677009133
8272917 22 18412548721320778613
9981440 41 17120836099799647937

>  <PUBCHEM_SHAPE_MULTIPOLES>
423.4
11.43
2.48
0.9
9.95
0.09
-0.06
-2.98
-0.28
-3.23
0.16
1.11
-0.03
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
936.428

>  <PUBCHEM_SHAPE_VOLUME>
227.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 436-5,6-Dimethoxybenzimidazole (675)
 OpenBabel03282619383D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.1798    1.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.1027   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    0.7216    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    0.6879    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.7085    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.4373    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.4060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    1.4212   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -1.4953   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.0057   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    2.5219    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.4912    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    2.0739    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.1751    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    2.5073   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.1743   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -2.5744    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -1.2727    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -1.2738   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.0437   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  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
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
675

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.14
11 0.04
12 0.15
13 0.15
14 0.27
2 -0.57
21 0.15
3 -0.15
4 -0.14
5 -0.14
6 0.23
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 11 cation
5 1 2 3 6 11 rings
6 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>
000002A300000001

>  <PUBCHEM_MMFF94_ENERGY>
20.8664

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913926232302378
11206711 2 18409448132763568845
12423570 1 16837389222299101783
12897270 3 18410572915720490278
13380535 76 18339919295358309503
14325111 11 18410575080415772768
15775835 57 18334582295617865420
16945 1 18194402195175158180
193761 8 15384438018121560837
19973954 147 18410857680647495780
20871998 184 18201722881359100135
21040471 1 18410575046061250688
21501502 16 18409730668328162796
23235685 24 18268142076463769409
23402655 69 18197483053412720909
23552423 10 18260551129858437422
23559900 14 18271247119830383054
241688 4 18408321098874778481
2748010 2 18411699893664065765
369184 2 18411135839914585819
5084963 1 18272373113076499699
528886 8 18339073800617252561
6333449 129 18412822482367459333

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.2
1.75
0.6
0.38
0.02
0
0.02
0
-0.82
0
-0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.994

>  <PUBCHEM_SHAPE_VOLUME>
121.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 435-5-(hydroxymethyl)-2-furancarboxyaldehyde(5-Hydroxymethylfurfural) (237332)
 OpenBabel03282619383D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.1235    0.7233   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.7129    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    0.3318    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.1893   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.4420    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.3241   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    0.0459   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.2892    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    0.7825   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -2.3528    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.4474   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.1895   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -2.0600    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    1.8629   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.4688    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  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  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
237332

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.15
13 0.15
14 0.06
15 0.4
2 -0.68
3 -0.57
4 -0.04
5 -0.15
6 0.46
7 0.05
8 -0.15
9 0.59

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 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>
00039F1400000001

>  <PUBCHEM_MMFF94_ENERGY>
3.3915

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17968106334459419145
14325111 11 18410295791714390493
14390081 3 18272652329027084545
20653085 51 16701760270787312569
21040471 1 18408329886335635438
21293036 1 11815891279972710808
23235685 24 18408885135359882508
29004967 10 17749965361980786665

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.19
1.23
0.69
0.56
0.45
0.01
-1.64
0.47
-0.02
0.04
-0.24
-0.04
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
345.857

>  <PUBCHEM_SHAPE_VOLUME>
97.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 434_CID_5375221
 OpenBabel03282619383D

 53 54  0  0  1  0  0  0  0  0999 V2000
    6.7325   -0.3863    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -0.5994   -0.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5267   -0.6683    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3507    0.8311   -0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1453    1.8527   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7403   -1.3203   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.3868   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.0912   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    1.7923   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -2.3605   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.7639   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.5446    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.2779    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    3.3079   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.2297    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -0.0761    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.8369    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.2976   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.6592   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -0.0460    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -0.0965    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -1.2587    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    1.5824   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.8040   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -0.6319   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    0.3939   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    0.1330   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -2.2060   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -2.8381    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    2.4675   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    2.1651    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.2667   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -3.3790   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    1.7466   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.5117   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.5111    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.1395    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    1.6128    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    3.6946    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    3.4218   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    3.9535   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.0441    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -1.2493    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.9818    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063   -0.6777    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -0.1888    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.7224    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.2531    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.1836   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.2351   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.3479   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1740    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.1183   -0.8273 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  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4  2  1  6  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  4  1  1  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  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 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
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  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
 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
 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
 18 19  1  0  0  0  0
 18 20  2  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 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5375221

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.28
15 0.14
16 0.14
17 -0.3
18 -0.28
19 0.14
20 -0.14
21 0.5
3 0.14
47 0.15
48 0.15
52 0.15
53 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
5 2 3 6 8 10 rings
6 2 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
005204F50000000F

>  <PUBCHEM_MMFF94_ENERGY>
78.9194

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18410290307542280898
11132069 177 18202007629058646774
11315181 36 18334286566435983556
11370993 144 17203337680475875566
11552529 35 16916492791922813646
11578080 2 18057870536803224921
12035758 1 18337690633002972521
12403814 3 18410576192854455069
12553582 1 18335995249917235094
12633257 1 17917713526283392792
12714826 92 18409457968096537332
12788726 201 18042108878367421897
13140716 1 18270402831199650002
13288520 33 16153428354553721498
13583140 156 18187077335005990344
14142880 1 17775570814875796155
14251740 79 16081091501947800280
15788980 27 18187080659706296710
16945 1 18408885127334307533
17349148 13 16877941633983632880
17980427 23 15410622501428087401
1813 80 18337404832287157148
18927931 339 18334013874498627318
19930381 70 15506067948865288317
200 152 17240202140659779272
20600515 1 17703522072354469832
21339142 126 18410007732489576604
21623110 236 17915734478283814384
21637258 2 16951132897218520995
22182313 1 18124894373060586583
2306618 200 18201716245434063665
23402539 116 17603580812360329836
23419403 2 16695305983589029133
23557571 272 18341329999216323484
23559900 14 18130220446852661078
23598288 3 18259708908167381565
5104073 3 17916576670237037274
6992083 37 18200604712525070479
90316 7 18411985766724392901

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
9.61
2.29
1.8
20.05
1.18
0.61
-2.45
3.51
-2.03
-1.21
-1.2
-0.46
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
872.096

>  <PUBCHEM_SHAPE_VOLUME>
247.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 433-5-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-1H-inden-1-one (608582)
 OpenBabel03282619383D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1241   -2.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.3794    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.2493    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.9752    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -1.1160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.7640    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    2.1409   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    2.1459    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.9758   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.5856   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -0.3810   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.3835    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    1.7109    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    0.3443   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.3430    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    1.8239    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    2.8463   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.5343   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.7248   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    2.8518    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.7293    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    1.5429    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -3.0252   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -2.3603   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.0663   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -1.4759   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.0180   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -1.4785    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -0.0685    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.0225    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.9215    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    2.1944   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    2.1926    0.8923 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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  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 12  1  0  0  0  0
  6  7  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  9  2  0  0  0  0
  7 13  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 13  2  0  0  0  0
 12 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
 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>
608582

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.15
13 -0.15
19 0.15
2 0.14
26 0.15
27 0.15
3 -0.14
4 0.06
5 0.09
6 0.14
7 -0.14
8 0.42
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 2 10 11 hydrophobe
4 6 14 15 16 hydrophobe
5 2 3 4 5 8 rings
6 3 5 7 9 12 13 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>
0009494600000001

>  <PUBCHEM_MMFF94_ENERGY>
55.6358

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261111889431604156
10608611 8 18411979157017708828
10922523 26 18059860549774922414
10967382 1 18338516322430969729
11132069 177 18413106177705073131
11206711 2 18409726274761320175
12173636 292 17986393295915229529
12403814 3 18113900434078897969
12491281 212 18338246955067378080
12932764 1 18113341873344578892
13024252 1 15068344497478686341
13140716 1 18050567636004860074
13296908 3 17988927764685038526
13380535 21 18268160755218511015
13380535 76 18338509729888532335
13583140 156 17095806507919939609
13764800 53 18271813376001248193
14144814 61 18333730217382916752
14178342 30 18340763724403898696
14325111 11 18410856572851791040
14614273 12 18334851672025033949
15219456 202 17989211438769537246
15309172 13 18335710403137755457
15534591 1 17416694531590729505
15775835 57 18260835851814645060
16945 1 18338517439143578689
1741750 31 18200029513124642961
18186145 218 18271529693627702676
19049666 15 17917433073371774410
200 152 18201704172634266759
20510252 161 18342741870218076624
20525323 117 18412824681443507851
21501502 16 18337672992728489530
21524375 3 18336264535549990482
22802520 49 17774172188603306558
2306618 200 18335975381388181897
2334 1 18338515347711095180
23402539 116 18268698566723230262
23419403 2 16538149921428564710
23463225 33 18261386724599592002
23557571 272 18271821145660656479
23559900 14 18200595796642455942
2748010 2 18268153062890022455
43471831 8 18334853900786760018
5104073 3 18410292548940242912
6049 1 17989212551134346832
7097593 13 17679846142661024658
7364860 26 18053942857761522246
74978 22 18340207375957739560
77492 1 17676206866562624230
81228 2 18264497349941517403
9709674 26 18341056310756935574

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.28
2.32
1.01
3.62
0.04
0
0.57
0
-1.55
0
0.32
0.36
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
689.113

>  <PUBCHEM_SHAPE_VOLUME>
185.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 432-4-Phenylbut-3-ene-1-yne (640895)
 OpenBabel03282619383D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.4316   -0.2201   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.0857   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -1.2965   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.3152   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.0672    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.2387    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.4592   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.4383    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.1156    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.1506   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.9536   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.3213    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.3316   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.9052    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    0.4173    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.4588   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    1.4392    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -0.3868   -0.0861 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  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  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 14  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  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  3  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
640895

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.03
10 -0.18
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.18
2 -0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.09
9 -0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009C77F00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.414

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10953456327923982314
12932764 1 17168411732068450628
13024252 1 15430035457326732721
13380535 76 18411699859304827567
14144814 61 18334853901102484978
14325111 11 18410855447654690560
15219456 202 18059584529042739254
190213 19 17603304860516331010
1986462 14 18411985749855636510
20201158 50 18131071523895824030
20279233 1 17847066575525322862
20645464 45 18059863856704392359
20645477 70 16988005986197496494
20871998 184 18200599214877741767
23402539 116 18271799134295772543
369184 2 18187642505367670433
6333449 129 18342454842064884295
75552 356 18408324405962490991

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.8
1.24
0.62
7.15
0.01
0
-0.03
0.17
-0.98
0
0
0
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.9

>  <PUBCHEM_SHAPE_VOLUME>
113

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 431-4-Octanol, propanoate (545097)
 OpenBabel03282619383D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.3532   -0.8270    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.7726   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    0.4463   -0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5660    0.6186    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    1.5213    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.5153   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.9592   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.3068    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    3.9659    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.4426   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -1.1469   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -2.0420    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -2.4581    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    0.4630   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.6333    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    1.5765   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.4690    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    1.3110   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.5646   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -1.4781    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.0092   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    3.2608    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -0.2400    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.6404   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    4.9747   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    3.9666    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    3.7323   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -2.4006    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483   -1.2724    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -1.5183   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -2.9354    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.5005    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -1.5844    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -3.1052    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -3.0056   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  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 14  1  6  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 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
 10 30  1  0  0  0  0
 11 12  1  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
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
545097

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <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>
0008514900000001

>  <PUBCHEM_MMFF94_ENERGY>
8.9752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122341543152625412
12532896 13 17547854517400573220
136203 1 17762335816807219432
13955234 65 18267025149244456865
17041 49 18341060610108414977
19021347 4 17473262553307856120
20097449 115 18340202986184736521
20369508 70 18335134302474898251
20645477 70 18270400620172785743
20671657 1 18339366395506866111
20671657 53 18411420583804643779
20711985 327 18341050726950940203
20871998 22 18410849941179712577
212916 134 7925049392726177150
21426921 1 17906453221677147322
21499 59 17834952354095397221
21524375 3 17767406047291326973
21650355 55 18122054308650696458
22112679 90 18124617300346349408
2255824 54 18340772649430562791
23402539 116 17765698140909116845
23419403 2 17970318526011095012
23557571 272 17840301125850101876
3091708 16 9285253101095968512
458136 41 18047485705312974289
57672749 33 18341322379501092560
58734987 43 18410858750252504098
7364860 26 18269276922956320661
81228 2 17766844926872472689
81539 233 18047467009225376389

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.66
4
0.8
8.66
4.5
0.09
-6.15
-0.36
-4.83
-0.55
-0.3
-0.15
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.917

>  <PUBCHEM_SHAPE_VOLUME>
163

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 430-4-O-coumaroyl-glucose (21039417)
 OpenBabel03282619383D

 41 41  0  0  1  0  0  0  0  0999 V2000
   -4.2093    1.4806   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.2140   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    3.3989    0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -1.0343    1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.5460   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -3.2511    1.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -2.8638   -1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    1.5608    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    1.0907   -0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9228   -0.2610   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7217    2.2058    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3376   -0.8357    0.9022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5322    2.5041   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.1802    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -2.1977   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3852    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3509   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.5854   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.4643    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.9299   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    1.1891    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -0.2052   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.8543    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    0.9760    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -0.1584   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    1.9547    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.1528    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.6324   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    2.8544   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    1.4393   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3406   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    4.0909    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -1.2872    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.2435    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.8713    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.9161   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.7743    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -1.7536   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    2.0155    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644   -0.4710   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    2.2553    1.1855 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 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  1  0  0  0
 10 12  1  0  0  0  0
 10 25  1  6  0  0  0
 11 13  1  0  0  0  0
 11 26  1  1  0  0  0
 12 14  1  0  0  0  0
 12 27  1  1  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21039417

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.68
10 0.28
11 0.28
12 0.34
13 0.28
14 0.51
15 0.56
16 -0.14
17 -0.18
18 0.03
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 0.08
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
5 -0.68
6 -0.57
7 -0.57
8 -0.53
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
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 7 acceptor
1 8 donor
6 18 19 20 21 22 23 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>
765

>  <PUBCHEM_CONFORMER_ID>
0141093900000001

>  <PUBCHEM_MMFF94_ENERGY>
53.2312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.093

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337665330596251037
10670039 82 18262254278334834604
11045515 52 17767106975976367839
11595378 159 18041267847088603712
12035758 1 18116455751036772027
12596602 18 16950845929120835960
13402501 40 18341892991407293616
14123250 116 17840871776664613073
14251757 17 18201721747835685920
14251764 38 18195522593498043506
14251764 75 17695916531651558081
14363568 33 17472997562558351552
14739800 52 18336808863242265154
17492 54 18266996441920479311
20645477 70 17203342100350963366
21033648 29 18273490195837340808
21401589 2 18336271141673727537
21403212 168 11026059233212992215
22956985 138 16241541339519657610
23557571 272 18337112375047701114
23559900 14 18198906912344046870
3524813 1 18201435917261022704
4028521 119 18411696582249782662
469060 322 17168727296385304057
508706 21 18412261744443768240
526903 126 18266741269070560409
531348 171 18202000997909282182
5895379 119 18263100897935394940
5939293 188 16320057890529459845
7064713 232 18261963933728853236
7288768 16 17969793977687262593
9981440 41 18260267404572468155

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.38
3.76
1.16
14.54
1.23
0.08
5.43
-0.01
-4.03
0.17
-0.61
-0.36
1.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
877.773

>  <PUBCHEM_SHAPE_VOLUME>
243.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 429-4-n-Propyl-trans-3-oxabicyclo[4.4.0]decane (587015)
 OpenBabel03282619383D

 35 36  0  0  1  0  0  0  0  0999 V2000
    1.1474    1.0699   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -0.6556    0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2620    0.7642   -0.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2842   -1.2034   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -1.5670   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    1.3536    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.2216    0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0911    1.6413    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -0.9833    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    0.4458   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.6962   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.2559    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.2035   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.6027    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    0.6969   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -2.1823    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.3461   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.5617    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -1.7004   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    2.3446   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.4903    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.1236    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    2.6338   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.7788    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.9930    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -1.6170   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.4343   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.8542    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -0.7553   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -1.7028    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.3178    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.2677   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -1.1992    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -0.2413   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    0.4887    0.1219 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  3  1  6  0  0  0
  2  4  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  8  1  0  0  0  0
  3 15  1  6  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  9  1  0  0  0  0
  5 18  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 11  1  0  0  0  0
  7 22  1  1  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 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  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
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
587015

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
6 1 2 3 4 7 8 rings
6 2 3 5 6 9 10 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>
0008F50700000001

>  <PUBCHEM_MMFF94_ENERGY>
15.6003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410290306946259928
11401426 45 18409725166496149172
12032990 46 18411985779619759506
13214271 11 18342735217282125503
13288520 33 18412266142200005534
13380535 76 18410575063257275471
14325111 11 18410855425884513472
14911166 2 18410002235332351517
14993402 34 18409163307475009581
15196674 1 18410011074195782760
15219456 202 18059019380192740870
15536298 74 18341612685110060880
15775835 57 18113616738287226979
16945 1 18411420596747450953
17804303 29 18341332270515232881
18186145 218 16950279646077496924
18522853 276 18411700993428979033
200 152 17561359582400623919
20201158 50 18412544297393862631
20279233 1 18060143128468524774
20510252 161 18200877266480486113
20645477 70 17345758473873072614
20871998 184 18273496762636698743
21267235 1 18409739481648871275
22485316 2 18410008827975392242
23402539 116 18342449344248373790
23402655 69 18268695131661964805
23463225 33 18407759226804972518
23532345 42 18337942485168262448
23557571 272 18272662229327368812
23559900 14 18341894035875370982
2748010 2 18265889353632918797
3312278 4 18409449172013869859
5104073 3 18410572899068194600
6333449 129 18341610399728068707
7364860 26 18197216073170022432
8809292 202 18188213225017631547

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
8.02
1.56
0.66
7.81
0.12
0.01
-0.65
-0.32
-0.99
0
-0.01
0
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
519.943

>  <PUBCHEM_SHAPE_VOLUME>
154.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 428-4-Nonanol 2, 6, 8 trimethyl- (61056)
 OpenBabel03282619383D

 39 38  0  0  1  0  0  0  0  0999 V2000
   -1.4145   -1.2342   -0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.1471   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0131    0.4432    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.4307    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.1270    0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5931    0.3704    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    0.0174   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    0.1458    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.9699   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -1.4692   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    0.3520    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.0194   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.3194    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.9155   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.4982    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.1442    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.5017    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.0908    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.7504   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.2850    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    1.4008    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.5968   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    0.4490    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    0.6868   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    0.8063   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    2.0418   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -1.7539   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -2.0917    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -1.7115   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.1076    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    1.4203    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2077    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    2.0616   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.6701   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.0042   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -1.9858    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -1.4769   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -1.6280   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.2985   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  9  1  0  0  0  0
  2 14  1  6  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  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  6  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  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 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
 12 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>
61056

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
11
10
7
6
1
4
9
8
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
39 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <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>
0000EE8000000003

>  <PUBCHEM_MMFF94_ENERGY>
22.4486

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.676

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18040722459024359913
11062470 55 17131835365115444112
11401426 45 18260263044890147977
12251169 10 17632294605553421808
124424 183 17989487424297878752
12932764 1 13696143072138348985
13675066 3 18335704961361430867
13690532 89 18413673508683476283
14123238 8 18409730681445173312
14251718 22 18410574028380686072
14252887 29 18260552204143515634
15375358 24 18040157318558600402
17834072 14 17917715660328244308
17834072 33 18339081600652486412
17834072 8 18261110729742558511
17834076 25 18272933838943658816
190213 19 18409171008367202144
1986462 14 18333452041099292975
200 152 17749106712108498945
204376 136 14549017706243386796
20621476 66 18188211984088964341
20645477 70 18130229264083266918
20671657 1 15864936363411949205
20767249 13 17822007618795943856
22485316 2 18411980252091834122
23402539 116 18040426694327536509
23402655 69 12107785211825660826
23532345 12 18187369843537608141
23557571 272 18343304734742156721
23559900 14 18202282498760596090
42 15 18343588429820904866
449060 50 18272931652673507888
58051976 100 17894631483098011419

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
10.51
1.21
1.08
1.59
0.33
0.12
1.19
-0.62
-0.31
0.31
0.14
-0.24
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.195

>  <PUBCHEM_SHAPE_VOLUME>
169

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 427-4-Nitrophenyl laurate (74778)
 OpenBabel03282619383D

 50 50  0  0  0  0  0  0  0  0999 V2000
    2.7979    1.3233   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.8026    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.3097   -0.9076 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5497   -0.7965    1.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636   -0.8207    0.1170 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7463   -0.4015    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    0.5646   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    0.2915   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.1359    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577   -0.6826    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.8227   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6029    0.0056   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.1285    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8038   -0.9179    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    1.0708   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1397   -0.2593   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.3827   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    0.7898   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    0.2406   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    0.8054    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.2930   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    0.2717    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -0.2774    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -0.8067    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -1.2493   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    1.4036    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.9832   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    1.1281    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374    0.7125   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.9876   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.5361    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1528   -1.5300   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300   -1.0873    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.2061   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.6850    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6949    0.8710    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6284    0.3942   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.2785    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.7277   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963   -1.8059   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8105   -1.2689    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.4929   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.8882    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2999    0.6144    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1829    0.0667   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9597   -0.9634    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    0.2262   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    1.2323    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -0.7125   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330    0.3010    2.1124 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 17  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 23  1  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  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 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  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
M  CHG  2   3  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
74778

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
15 0.06
17 0.66
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.13
3 -0.52
4 -0.52
47 0.15
48 0.15
49 0.15
5 0.91
50 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 18 19 20 21 22 23 rings

>  <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_CONFORMER_ID>
0001241A00000001

>  <PUBCHEM_MMFF94_ENERGY>
36.077

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17095241423699587673
106641 1 14620794903752715321
11211813 74 14129351719256650926
11315181 36 12107788498214159845
11638347 137 17775569727668977582
12498461 61 17417527026357578879
12522641 33 15068618280527628217
12559415 86 16298660579010941407
14150022 121 13614255754998608259
14202775 3 18410299125454063819
14251764 18 17822009801272586257
14251764 46 17203610389672014431
14344974 52 10953749915457547445
14428016 248 8718829804182151191
15247644 1 18407761434978410547
15510794 2 17917712427204632399
155225 1 9511456728328068226
15690457 1 18342174470678646791
16728433 110 17967532406301213828
1754911 235 13551191109112576611
20812841 46 15698275617312221074
21095086 128 17676205771372337559
21150785 3 13695588849811472776
21267235 1 18335139786647092388
21362267 313 12678922090763381919
21792934 111 17418088827908502633
22224240 67 14548736205196367653
232437 2 18113337523244133259
246663 6 18186803578027442753
33684 2 18411700989893478473
4325135 7 17312822671318041511
59520647 119 16226054422395507491
59520757 100 17531819072565797411
59521099 67 17531251686354167500
67123 10 10737285749840616873
8209 1 11891329860109154601
9663363 56 18186517718348351120
9937071 3 17989213646778749655

>  <PUBCHEM_SHAPE_MULTIPOLES>
444.87
41.44
1.03
0.94
87.72
0.01
0.01
-13.87
-1.82
-0.87
0.02
-1.95
-0.03
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.978

>  <PUBCHEM_SHAPE_VOLUME>
265.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 426-4-methyldecane (17835)
 OpenBabel03282619383D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -2.0875    1.0856    0.4452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7420    1.1953   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.4522    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.3612    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.6106   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    1.8739   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.1631    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -1.2203   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.0190   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -2.6468   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -0.8072    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5707    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.8219   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    2.2562   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.8320    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -0.6163    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.3212    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -0.8567    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.2487   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    1.6729   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    1.8073    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    1.5091   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    2.9335   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.1836    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -1.2261    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.7958   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -1.2505   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    1.0402   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.3518   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -3.2451   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -2.6672    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -3.1217    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.8771    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -0.4762    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -0.6670   -0.3365 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 12  1  1  0  0  0
  2  3  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  8  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 21  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
17835

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
000045AB00000001

>  <PUBCHEM_MMFF94_ENERGY>
0.8786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18336273370603530656
11046707 91 18411981377452354394
12500047 106 18339637828618261353
12757275 245 18410575101843227446
12932764 1 17749381542707888808
14123260 362 9367352560711019498
14251710 61 18340770463065544098
14577589 140 18334581209281296353
14965852 173 18410857672052520289
17834072 33 18335427889702300716
17834074 16 18271812272474500598
18186145 218 14851895767990113404
1986462 14 18411420605126467004
20279233 1 17988928825315276356
20645477 56 18338519625567431585
20724930 33 18341050834546616815
20828058 44 18341049636456346040
21061003 4 16917351475901170913
22485316 2 18409165477061222032
22959321 105 18412829101091676844
23402539 116 17386006140131246812
27216 239 10591770908726354767
57265010 4 17703800201582942115
573450 72 18261947471324299138
58051976 100 18408039606670582949
633830 44 16733275564606813320
7062679 117 18336551603317808686
90127 26 16128660713425781312

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.37
2.07
0.78
12.89
1
-0.02
3.34
0.19
-3.36
0.23
-0.12
0
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.899

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 425-4-Methyl-4-hepten-3-one (5362893)
 OpenBabel03282619383D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.8949    1.2957   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.4865    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.0935    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.3051   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.5655    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -0.5776    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.9098    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -1.0879   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.6726   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -1.5298    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.7065   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -1.4106    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.3345    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.5786    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    2.0031    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    2.5038    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    2.3556   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -2.1077   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.4921    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -0.6645   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    0.1784   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -0.6907   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -1.5905   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5362893

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.15
2 -0.12
3 0.06
4 0.49
5 0.14
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
1 8 hydrophobe
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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051D4CD00000001

>  <PUBCHEM_MMFF94_ENERGY>
6.1645

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18189058611708766222
12897270 3 18260832609008789550
12932764 1 17703515501307305433
14128692 85 18412833460382943694
14390081 3 10809352156212731702
15477762 27 18124025986977629039
20201158 50 18334294257899802827
20645477 70 18411696617132124383
20651381 32 18334289898892677535
20653085 51 15574722382627002343
20711978 1 18409729547616128580
20711985 344 17969212339840700977
23552423 10 18259991456848933984
29004967 10 18263086676723443417

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.95
1.6
0.73
0.12
0.72
0.02
-2.43
0.72
-0.21
0.04
0.33
-0.09
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
330.004

>  <PUBCHEM_SHAPE_VOLUME>
114.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 424-4-Methyl-3-(1-methylidene)-1-cyclohexane (564722)
 OpenBabel03282619383D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.4348    1.1014    0.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7639    0.7511    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1420    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.3829    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    1.8133   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -1.3884   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -1.5052   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.0993    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    1.1764    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -1.3244   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.8125    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.4443    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.6352    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.7673    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -0.0051   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.1717   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    2.1307   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    2.7094   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -2.2689   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -2.4552   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    1.2034   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.2299    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    2.0885    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.1499    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -1.5871   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -2.1816    0.4816 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 11  1  1  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  8  2  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  7  2  0  0  0  0
  6 19  1  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 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>
564722

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
19 0.15
20 0.15
3 -0.14
4 0.14
6 -0.15
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_CONFORMER_ID>
00089DF200000001

>  <PUBCHEM_MMFF94_ENERGY>
15.2501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410001148252107362
12423570 1 17684057533792414916
12524768 44 18124598587326925447
14128692 85 18341904007966428142
16945 1 18199187278411346120
19973954 147 18411139160235574481
20653091 64 18114185297146196633
20711978 78 17272274752949965390
21040471 1 18197780109833903000
23552423 10 18335706078316814671
241688 4 18263643978636485000
2748010 2 18340485573500058551
29004967 10 18260834765166670946
5084963 1 18338797922104208891
528862 383 17898285267125847380

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.51
1.87
0.86
1.26
0.09
0.08
-0.51
-0.49
-0.02
0.37
-0.21
0.3
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.161

>  <PUBCHEM_SHAPE_VOLUME>
121.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 423-4-Methyl-1-decene (518719)
 OpenBabel03282619383D

 33 32  0  0  1  0  0  0  0  0999 V2000
    2.1832    1.0373   -0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8569    1.0424    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.4229   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    0.5394    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.0290   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.3647   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    1.7494    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.0202    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -1.3389    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.5429   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -2.5361    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    1.6297   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.5145    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    2.0803    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.6355   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    0.9284   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.5936    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.0155    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.0694   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    0.5279   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -0.7786   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.2548   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.7928    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    1.2766    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    1.7525   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.5530    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.0556    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -1.0659    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -1.5878   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    0.0300   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110   -0.4990    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -3.2013    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -2.8715   -0.3706 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  7  1  0  0  0  0
  1 12  1  6  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  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 17  1  0  0  0  0
  4 18  1  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  9  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
  8 27  1  0  0  0  0
  9 11  2  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
 11 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518719

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
342
78
122
26
194
30
348
29
169
143
271
9
347
83
290
144
54
289
146
163
91
35
242
291
182
281
308
45
330
27
339
37
266
312
21
126
177
127
134
10
60
190
304
95
346
2
340
229
280
274
298
97
249
300
237
32
217
323
277
297
73
269
238
207
5
336
256
69
322
75
220
272
203
138
246
171
260
38
125
185
42
50
233
255
251
332
99
209
200
292
58
170
310
119
299
106
320
283
102
128
70
341
80
337
20
180
81
287
123
49
62
252
343
161
72
196
273
105
178
52
13
316
235
130
257
324
145
34
211
40
338
133
84
162
227
258
245
184
328
253
66
192
57
88
28
276
12
43
262
279
164
263
22
206
109
288
327
333
261
46
8
141
284
335
296
278
334
197
286
93
101
113
44
183
285
111
302
41
293
67
303
157
137
208
176
17
329
76
295
147
307
309
68
264
24
268
107
135
230
317
96
92
136
149
202
311
174
168
306
314
19
319
240
160
61
7
204
18
82
222
103
4
305
142
112
114
344
219
175
59
345
250
198
166
15
215
110
179
115
228
6
172
74
216
244
104
195
225
65
294
315
223
25
71
156
98
121
248
214
205
36
152
16
33
321
213
94
120
11
210
318
224
51
265
14
63
140
254
187
331
218
100
325
165
199
47
301
231
116
236
39
275
158
3
259
148
239
201
31
55
241
221
232
108
48
23
129
313
124
154
117
87
64
85
155
151
150
186
267
193
326
270
79
282
159
89
234
56
132
90
167
189
139
77
173
118
131
53
153
212
226
243
188
191
86
247
181

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.3
28 0.15
32 0.15
33 0.15
6 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 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>
1

>  <PUBCHEM_CONFORMER_ID>
0007EA3F00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.0691

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 38 18408606963809264299
12346645 6 18409166640696821836
12616999 72 17822585979002398086
12932764 1 17846207878171257981
13167823 11 18272932743742998199
14251717 144 18408603639035306227
14252887 29 18113902679972215193
15477762 27 18335140852162627790
177051 138 18202567241727396943
17834074 16 18334581282480571299
20279233 1 18041002872790798585
20645477 70 18342740706403447111
20871998 22 18127695916278206054
22485316 2 18412543241211521125
23048698 100 18060144253681325977
23532345 1 18336549425073336713
23557571 272 17167853154186229877
23596394 208 17895741933991679295
3060560 45 17969519258725809540
33824 294 18408884061866010866
522135 26 18408605855401486957
53428517 54 18411702062970924143
573450 72 17632579323652330259
581208 293 18335701671537879232
81539 233 18262518208048432428
94968 8 18335989670765422670

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.06
1.92
0.81
13.11
1.01
-0.04
1.53
-0.08
-2.88
0.34
-0.13
0
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.427

>  <PUBCHEM_SHAPE_VOLUME>
148.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 422-4-Methyl-1,2-dimethylbenzene (13629)
 OpenBabel03282619383D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.1861   -0.0721    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.8069    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.4914   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.1515    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.0166    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -1.3704    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.5801   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    1.9875   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.7406   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.2920   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    1.0498    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.6763    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.0271    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.2267    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.5980   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    2.9307    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    2.0191   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    1.9530    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -0.3449    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.2778   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -1.8111   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.6093   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    0.4541   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    1.1404   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  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
  4 12  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>
13629

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -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
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 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>
0000353D00000001

>  <PUBCHEM_MMFF94_ENERGY>
22.0337

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410847763794921461
12032990 46 18267307714874354427
12716758 59 18342741784640503202
12897270 3 18411414029236079254
12932764 1 17775277270740478666
13380535 21 18197789799354008297
14325111 11 18410292476221274992
15310529 11 16660628678990155074
16945 1 18411130376732178491
193761 8 18051128090829967987
20645464 45 17845918719740232560
20653085 51 18262254230726151052
21040471 1 18267578018366380016
21293036 1 18336264651498075526
21501502 16 18266455404183566627
23235685 24 18408598180036511607
23402655 69 18196914610401772013
23552423 10 18190176776395793970
23559900 14 18201440217620589918
2748010 2 18267864973811154527
369184 2 10519990344183718046
5084963 1 18130788987956618392
53812653 8 18335422373993478138
68250623 7 18193275200162847291

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.36
1.71
0.73
2.01
0.24
-0.04
0.37
-0.84
-1.02
0.02
0.29
0.02
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
418.114

>  <PUBCHEM_SHAPE_VOLUME>
116.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 421-4-Methoxy-2-nitroformanilide (274278)
 OpenBabel03282619383D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.3595   -0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -3.2232   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.9697    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    0.5180   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -2.1001   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7687    0.3427    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -0.9316    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.0512    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.0773    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.4712    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.3254   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    1.1054   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    1.7132   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.0552    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    2.4897   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    2.2429   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.3154   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.6931    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.6928   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.8058   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.4994   -0.0008 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  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  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
M  CHG  2   2  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
274278

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.28
14 0.57
15 0.15
16 0.15
17 0.15
18 0.37
2 -0.52
22 0.06
3 -0.52
4 -0.57
5 -0.55
6 0.91
7 0.12
8 0.13
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
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>
00042F6600000001

>  <PUBCHEM_MMFF94_ENERGY>
56.6725

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18049442543667445709
10608611 8 18270678787692420824
10967382 1 18122344575367432965
13380535 76 18341609274604951350
14325111 11 18338797810398493056
16945 1 18266458887428280962
193761 8 18122344854561899908
20510252 161 18343304802933736440
20645476 183 18042427788669007006
20645477 70 17759235199103421845
20711985 365 18265333004553543125
20871998 184 18200317748269088294
21499 59 18265043644381237925
21524375 3 18271236106442264805
2334 1 18410855434379749350
23402539 116 18199461237712591519
23402655 69 18125143949959540925
23526113 38 17775286036821373472
23557571 272 18199483219666494260
23559900 14 18343868793482416692
241688 4 16104730615234461707
2748010 2 18338811000121603487
305870 269 18193275183040811833
3071541 12 17763748689248709885
54173680 148 18337673147442062858
6333449 129 18411697720568947332
7364860 26 17619627986440055749
81228 2 18192990637135890155

>  <PUBCHEM_SHAPE_MULTIPOLES>
254.67
4.92
2.98
0.58
3.57
1.3
0
-2.76
0
-2.45
0
0.04
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.626

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 420-4-isopropyl-1,6-dimetyl-1,2,3.4,4a,7,8,8a-octahydro-1-naphthalenol (519662)
 OpenBabel03282619383D

 42 43  0  0  1  0  0  0  0  0999 V2000
    1.4032   -2.0580   -1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -1.1987   -0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1749    0.2960   -0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8537    0.8708    0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7589   -2.0631   -0.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0931   -0.0278    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.4756    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.2987    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    2.2926    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.1438   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.5341    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -3.5287    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    0.7784   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    2.8572    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    2.2931   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    1.6528   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.5663   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    0.3087   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.9106    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.3165    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.0386   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -2.0613    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -1.5347    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.9083    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.3411    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    2.9537   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    2.0981   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -0.3705    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.1627    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -3.9442   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -4.1407    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -3.6553    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.4643   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    2.4104    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    3.9327    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    2.7315    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    1.7715   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    3.3303   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    1.9070   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    2.5829   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    1.9205    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    1.1277   -0.7127 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  6  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>
519662

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
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>
0007EDEE00000003

>  <PUBCHEM_MMFF94_ENERGY>
37.9514

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412256246563694028
10967382 1 18193553363824877899
12423570 1 10295565855883780967
12696612 119 18336260154704194259
13134695 92 17908125595794736533
13140716 1 18409724084380928609
14648413 74 18335140860694566297
14817 1 11619496126361730668
15490181 7 18123752216702573384
16945 1 18196915708937056739
17990270 104 18337390435625514827
20510252 161 17114940553090591808
20511035 2 18335974376291598376
20588541 1 18191583047398567778
20600515 1 17901665969023136410
20671657 1 18342178821818283597
20871998 184 17760096507032484019
21041028 32 17765993900804609497
21501502 16 18407759253075871241
21524375 3 18197220471184352386
21731228 192 18269267048626060488
22802520 49 17477789221642241628
2334 1 18264768946714986573
23419403 2 16602457947355948194
23526113 38 17484563188211269652
23557571 272 16683740705844409492
241688 4 17474950926373717169
2748010 2 18262804085118474189
305870 269 18338788030736978216
350125 39 18337394966673398969
495365 180 18269817809916248921
5706482 22 17980751950444093072
5939293 188 18339069376785295408
7364860 26 18341332206159392597
81228 2 17115793769517662856

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.1
3.75
1.11
2.28
1.85
-0.12
-3.61
0.53
-1.07
-0.15
-0.5
-0.08
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.429

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 419-4-Hydroxycinnamic acid (p-Coumaric acid) (637542)
 OpenBabel03282619383D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.4366    0.3797   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.1412   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -1.0626    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -0.2893    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.0061    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.3600   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    1.2308    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -1.1352   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    0.1602   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.5239    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.4110   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.0420   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    1.8672    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -2.3766   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.2441    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.9731   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.5472    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    1.4413   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.3318    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    0.9496   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  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  7  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  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
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637542

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.18
11 -0.14
12 0.71
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.65
20 0.5
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
0009BA6600000001

>  <PUBCHEM_MMFF94_ENERGY>
29.8559

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060139816832396606
10608611 8 18409163333561610193
11062470 55 18410856551060404490
11401426 45 18273490183084339632
11471102 20 18412540985842026796
12032990 46 18412550898573934758
12932764 1 17203598290216365625
13380535 76 18410294735152987866
13922767 16 18342734135224842328
14144814 61 18271810094630286075
14325111 11 18410573994100101371
14415576 193 18408608079973299268
14911166 2 18342466954368550876
14993402 34 17346878948819131084
15442244 35 17981328884853215121
18186145 218 18338240371024944259
190213 19 17704073988536472419
200 152 18060132146532326919
20201158 50 18409732850166443451
20279233 1 18186526501192318875
20606313 2 18412262826738421564
20645477 70 18270960124966525143
21119208 17 17775847908421537925
23402539 116 17748818626965999820
23402655 69 18343016662468527509
4990 188 18059585689110956326
528886 8 18341326764736353122

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.65
1.32
0.61
4.22
0.07
0
-0.81
-0.34
-0.22
0
0
0
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.674

>  <PUBCHEM_SHAPE_VOLUME>
130.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 418-4-Hydroxybenzaldehyde (126)
 OpenBabel03282619383D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.1479   -0.2731   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.5295   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.2359    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    1.3492    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -1.0486    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.1063    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.1781    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -1.2198    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.4141   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.3564   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -1.9304    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    2.0535   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.2227    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.4533   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.6016   -0.0011 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  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
126

>  <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 0.15
14 0.06
15 0.45
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0000007E00000001

>  <PUBCHEM_MMFF94_ENERGY>
20.1383

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410845560312979825
12032990 46 18411145722682176902
12897270 3 18409445860673160381
14325111 11 18410856572567077857
16945 1 18410575080405047876
193761 8 17618222144938915908
21040471 1 18194683889258608384
23235685 24 18410852170367887844
23402655 69 18194945367770104909
23552423 10 18044946657859633734
2748010 2 18121782999914322742
29004967 10 18408326562030811961
5084963 1 18411982463889241289

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.82
1.34
0.6
0.93
0.1
0
-0.45
0
-0.17
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.046

>  <PUBCHEM_SHAPE_VOLUME>
98.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 416-4-hydroxy-4-methyl-2-pentanone (31256)
 OpenBabel03282619383D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.2761    1.1447   -0.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    1.2278   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.0654    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -0.7649   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.9572   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    0.2519    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.0003   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.8365    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.7371    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.9451   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -1.9174    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.4676   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -1.1526   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.6496    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.9789    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.7085    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.5721   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.1857    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.4298   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -1.4909    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  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  7  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
  6 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
  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>
31256

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.4
2 -0.57
3 0.28
4 0.06
7 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
00007A1800000001

>  <PUBCHEM_MMFF94_ENERGY>
13.0626

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15984821596788486771
12932741 1 16515972565727199662
21040471 1 16699798660549621513
23552423 10 18259702324014262334
24536 1 17561090176371614382
29004967 10 18042690692011820643
369184 2 18411696577944129379
5084963 1 18342737429322261914

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.32
1.17
0.98
1.25
0.05
0.28
-0.79
0.12
-0.05
-0.1
-0.39
0.23
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.324

>  <PUBCHEM_SHAPE_VOLUME>
98.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_415_CID_3835804
 OpenBabel03282619383D

 38 40  0  0  1  0  0  0  0  0999 V2000
    1.8477    1.5767   -0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -2.4509    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    0.8894   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -0.5132    0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1951   -1.0254    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3321   -1.0792   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3570   -0.4295    0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2024    1.0166    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.0851    0.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0755    1.6814    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -0.2629   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.0050    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    1.2128   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.7652   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.5270    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.1463   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.6990   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.4869    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.7906   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -2.1112   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.9033    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    1.4412    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    2.7555    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.5873    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.3568    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065   -0.6678   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -2.0949    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -0.7377    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.5719    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    1.7835   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    1.3638   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    2.8496   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.1956   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -1.9237   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.4073   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.7656   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -2.3611    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -1.4265   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  1  0  0  0
  5 19  1  0  0  0  0
  6  4  1  1  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  1  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 14  2  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
 11 13  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
 13 14  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 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3835804

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
13 0.14
14 -0.29
15 -0.12
17 0.71
18 -0.3
2 -0.68
3 -0.57
32 0.15
36 0.4
37 0.15
38 0.15
4 0.14
5 0.28
7 0.14
8 -0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
003A879C00000001

>  <PUBCHEM_MMFF94_ENERGY>
45.3922

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.652

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18267289950720670427
10863032 1 18041286529500021669
10948715 1 17749672883398187917
11206711 2 18413107285838439821
12011746 2 8214138590395536747
12173636 292 17822012016789811341
12202030 40 15122934231510493695
12491281 212 17749394766816968389
12592029 89 18131078091381114439
12808571 1 18186798071842322579
13221675 6 18341886368957665035
13299463 15 18272647961140127753
13693222 15 11815895656470499854
13764800 53 17677056849059092297
14115302 16 18341045207823032292
144361 1 18341894052353509905
14787075 74 12324831006314135229
15775835 57 18342739632534892421
16752209 62 17845363359089364665
16945 1 18192717958457981984
18186145 218 18189601783369671581
19786989 88 17167856474116535370
19862831 5 18408609153957443390
19868273 293 18343019999330887047
20645476 183 18261119603108185574
22802520 49 18335142032972744313
2334 1 18269827769486115393
23402539 116 18271514360810577940
23419403 2 12040547013369734921
23493267 7 17676772066820426888
23557571 272 17202469151730329538
23559900 14 18059847330450998386
25 1 18115866309002362081
2748010 2 17114937250007169736
296302 2 16128360597747570016
3082319 5 18335140890659091044
5262128 65 17631469976011973876
549884 4 18343576369515983353
81228 2 14836137545618228067
9981440 41 17903064870422012320

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.67
2.02
1.45
1.36
0.05
0.09
-0.02
2.11
-0.08
-0.05
-0.17
0.15
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
756.983

>  <PUBCHEM_SHAPE_VOLUME>
194.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 414-4-hydroxy-3-methoxy-benzaldehyde (1183)
 OpenBabel03282619383D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2627   -0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    1.7917    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -0.3030    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.2634   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -0.1985   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -0.9281   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.1309   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    1.1959   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.8606   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.8912   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -2.4077    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    1.7848   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    2.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -1.9940   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.7702   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -2.7701    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    2.7496    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1183

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0000049F00000006

>  <PUBCHEM_MMFF94_ENERGY>
35.4415

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12795757797509687692
13380535 76 18191300692006413042
14128692 85 18338806598012019294
161256 15 18409448076781462996
16945 1 18338516477134454757
193761 8 18266458715587748388
20201158 50 18335136513982005779
20645476 183 17391364283478971652
20645477 70 18410568509860024463
20871998 184 17841141161049831630
20871998 22 18270123387927521950
21040471 1 17546164563643828836
21501502 16 18339367361648037585
23235685 24 18192424401422048641
23402655 69 18341036511468904165
23552423 10 18334862692510136644
241688 4 18264489473055951104
2748010 2 18337665321906193605
29004967 10 18262521527825939729
528862 383 18336539520878388266
528886 8 18195241350212216041
63268167 104 18340491161690159257
7364860 26 18343019999710642946

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.98
2.24
0.59
2.19
0.05
0
-1.59
0
-1.51
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.088

>  <PUBCHEM_SHAPE_VOLUME>
118.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 413-4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-1-butenyl)-2-cyclohexen-1-one (5280662)
 OpenBabel03282619383D

 34 34  0  0  1  0  0  0  0  0999 V2000
    0.2199    0.3910    1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.7324   -1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.4863   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.2686    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0846    0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8190    0.8673   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -1.2317    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.6450    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    2.5571   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.4586   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -0.1117   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.4679   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -2.3058    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.0598    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -0.1481   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.0692    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    0.7853   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    1.6301   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    2.0362    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    2.4247    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    0.7932    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    2.8660    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    2.4256   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    3.3870   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.4069   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -2.4112   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.3408    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -2.0100    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -2.5100    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -3.2516    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.3620    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.6197   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.8994    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    0.6589    0.9592 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>
5280662

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
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>
10

>  <PUBCHEM_CONFORMER_ID>
0050939600000002

>  <PUBCHEM_MMFF94_ENERGY>
38.6497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 15984811705631596791
10764073 3 16615393477896837123
11127187 94 18335423525129577463
11315181 36 18040436616762254224
12173636 292 18116452378680491068
12423570 1 12729728456728822617
12592029 89 16660634120735013555
13024252 1 13623537891229024481
14120999 15 18261100898763209125
14713566 1 17822286911755214314
15279308 128 18335136544173390371
15775835 57 16588013606898001974
16945 1 18342167878088457307
187816 3 18334005112195579391
19868273 293 17095519617231717358
200 152 17346877858282481782
20645476 183 16950831587645169155
20871999 31 18339067234008136653
21339142 149 18341899571381184512
21452121 71 16700323363777080383
21524375 3 17690294706970142744
228727 97 18335690612176368643
2306618 200 17530686502331227652
23402539 116 18408599236883426644
23419403 2 17827373377326367121
23526113 38 18051394460517260619
23557571 272 18202291290611710236
23559900 14 18261384599149936776
2748010 2 17610039532614183743
298252 57 16515948329332347431
3250762 1 17539687328054798851
353137 74 18261101929386295091
68419 9 17907837540843504897
81228 2 18411990134933245976

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.85
2.03
1.6
7.91
0.05
-0.06
-0.24
-2.68
-1.32
0.76
-0.66
-0.17
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.641

>  <PUBCHEM_SHAPE_VOLUME>
179.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 412-4-hydroxy benzoic acid (135)
 OpenBabel03282619383D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4587   -0.0255   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.1936   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    1.0736   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.0354    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    1.2330    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.1828    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.0057    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.2034    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0566    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.1383    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    2.1523   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -2.1552    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    0.8900   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -1.1683   -0.0017 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 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  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  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  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
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
135

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.65
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 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>
0000008700000001

>  <PUBCHEM_MMFF94_ENERGY>
26.4346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127065296439266
12032990 46 18411990160797858662
12897270 3 18411417297716728037
14325111 11 18410574011106027136
16945 1 18410573942259904388
193761 8 17545884192768768068
20201158 50 18409165489429315055
21040471 1 18338517572424760384
23235685 24 18410288103807411080
23402655 69 18268695127293280949
23552423 10 18333452062073073487
2748010 2 18266740375231910300
29004967 10 18408608045528839954
5084963 1 18270964655966546417
528886 8 18411412886811688857

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.18
1.43
0.59
0.22
0.01
0
-0.01
0
0.14
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.264

>  <PUBCHEM_SHAPE_VOLUME>
106.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 411-4H-pyran-4-one (7968)
 OpenBabel03282619383D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7718    0.0001    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.0000    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -1.2593   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    1.2593   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.1748    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.1749   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -2.2066   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    2.2065   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -2.0317    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    2.0319    0.0000 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  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7968

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.15
10 0.15
11 0.15
2 -0.57
3 0.54
4 -0.14
5 -0.14
6 -0.07
7 -0.07
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 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>
00001F2000000001

>  <PUBCHEM_MMFF94_ENERGY>
13.0764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410580586716625758
18185500 45 18335980964613213702
20096714 4 18050851022257328091
21040471 1 18266458698317870628
23552423 10 18260836968865026622
29004967 10 18187938286648381201

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.06
1.51
0.59
0.6
0
0
0
0
-0.3
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
270.838

>  <PUBCHEM_SHAPE_VOLUME>
75.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 410-4-fluoro-1-methyl-5-carboxylic acid (534521)
 OpenBabel03282619383D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.0677   -2.2201   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -0.1081    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    2.0054    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    0.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.5051    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.0861   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -1.2636   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -0.3127    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.0993   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    0.7617    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.4502   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -0.6753   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1133    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    2.2578   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    2.5392   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    2.5401    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.0697    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    1.0695   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -0.2832   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -1.3138   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.3137    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  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
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534521

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.81
11 0.28
13 0.15
2 -0.43
3 -0.57
4 0.05
5 -0.57
6 -0.24
7 0.36
8 0.04
9 0.26

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
3 4 5 8 cation
5 4 5 6 7 8 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>
000827F900000001

>  <PUBCHEM_MMFF94_ENERGY>
11.3466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409451414271602281
11471102 20 18410006607545833165
12897270 3 18336827494235517885
13380535 76 18339078323613369578
14251717 144 18411694426703545327
14325111 11 18410856581510355873
15501101 241 18334860523831623405
16945 1 18410575072073667078
193761 8 17617941769341983719
20201158 50 18334013861397460587
20645477 70 18412539899827477735
21040471 1 18338517576946632960
23402655 69 18412257329533678421
23552423 10 18336267821358091029
2748010 2 18122353633738459286
5084963 1 18130787811277997568
581208 293 18340198687154432273

>  <PUBCHEM_SHAPE_MULTIPOLES>
217.98
5.13
2.03
0.58
4.98
0.13
0
-0.34
0
-0.98
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.463

>  <PUBCHEM_SHAPE_VOLUME>
128.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 409-4-epipalustric acid (21635782)
 OpenBabel03282619383D

 52 54  0  0  1  0  0  0  0  0999 V2000
   -3.5011    1.6552   -1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.4171   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.6700   -0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5507    0.4563    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0941    0.2356    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1221   -2.0253    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.8463    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -0.3834   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.1751    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -2.2890    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.0733    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.8567    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.7347   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.5437   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    1.2584    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.4224   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.1514   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.0967    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.1871    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    0.4525    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070   -0.5321    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    0.3811   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    0.4047    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -2.0538    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.8603   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    2.6513    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    1.9615   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -1.3964    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.2068    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -2.4383   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2325    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    2.4188    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.8905   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.9649   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    0.1995   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5233   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.1241    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.2189   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    1.2269    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.2903    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.0402    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.1252   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.9589   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    2.0646    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.4634    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    1.7949   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -1.5488    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -0.5690    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.2201    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -0.6283   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    0.6724   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    1.0626   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 46  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  6  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  6  0  0  0
  6 10  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 12  2  0  0  0  0
  8 14  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 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 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  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
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 47  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
M  END
>  <PUBCHEM_COMPOUND_CID>
21635782

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
11 0.14
12 -0.14
14 0.14
16 0.66
17 0.14
18 -0.15
19 -0.28
2 -0.57
20 0.14
3 0.14
44 0.15
46 0.5
5 0.06
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 16 anion
3 20 21 22 hydrophobe
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 12 rings
6 8 12 14 17 18 19 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>
014A22C600000001

>  <PUBCHEM_MMFF94_ENERGY>
58.945

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18273492377575238378
10906281 52 18271260321668547465
11132069 177 18411424998688126306
11315181 36 17917708020161874936
12011746 2 18411133649919140901
12236239 1 15051735295692253010
12403814 3 17240199936772045822
12553582 1 18413395323741677640
12633257 1 18408890637260546200
12788726 201 18268702810119510856
13140716 1 18340772666425932952
13214271 11 18341895211942068582
13224815 77 18273213118880766954
13675066 3 18060422451993492234
13862211 1 18342170073059384002
15196674 1 18341055133692887530
15209294 21 17702957928310385657
15375358 24 18342176661481330254
15788980 27 17095242523269192322
15880784 105 16200431369045790236
16945 1 18410300207173048305
17349148 13 18343577456190026104
17804303 29 18341337785543436920
1813 80 17386299752353239966
19784866 170 18341343223051122250
200 152 17489866042159570609
21267235 1 18340781436622556995
21421861 104 17970065548543482562
23402539 116 18273210876575860268
23493267 7 18040427785333742905
23559900 14 18340216189758496262
2748010 2 18268430324666969161
3004659 81 18040996216551689450
335352 9 18410857659193933901
34934 24 18410853231114202738
350125 39 18265062495092491459
5104073 3 18338800117275726576
9709674 26 18271813376143835142

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.53
2.01
1.26
11.73
0.15
0.19
-0.39
-0.04
-1.26
-0.24
-0.63
0.01
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
932.068

>  <PUBCHEM_SHAPE_VOLUME>
244.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 408-4-Dibenzofuranamine (459351)
 OpenBabel03282619383D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0047   -1.4511    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -2.0566   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.5036    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -0.7569    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.4022   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    0.3604    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    1.6569   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.8410    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -0.5465   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    2.8944   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    2.5028    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -2.4796   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646    0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    2.5067   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.4814    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.9698   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -2.2866   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.2866    0.8366 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 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  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  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
459351

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
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 -0.9
20 0.15
21 0.15
22 0.4
23 0.4
5 0.14
6 0.14
7 0.1
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
5 1 3 4 5 6 rings
6 3 5 7 8 11 12 rings
6 4 6 9 10 13 14 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>
0007025700000001

>  <PUBCHEM_MMFF94_ENERGY>
44.2839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.647

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696573839429864
10967382 1 18338798901182626951
11132069 177 18410849954117472400
11769659 78 18408598171536377746
12032990 46 18338523048328961595
12251169 10 18337673018455751081
12491281 212 18339091384203001448
12932764 1 17458902635159349804
13140716 1 18411136909350925856
13380535 21 18340497672417370644
13380535 76 18340765919211411807
14144814 61 18410292480310514080
14325111 11 18410573981088865248
14790565 3 15739398816605955617
15196674 1 18410855464481281284
15219456 202 18341614793569335332
15442244 35 18194118508675483546
15536298 74 18342738503528121132
15775835 57 18409737226880659664
16945 1 18266740173273365349
17804303 29 18339928091451162782
17844478 74 18334305291923513273
18186145 218 18271250426105933148
193761 8 14952091620659716838
19973954 147 18410857650683016428
200 152 18059562603587913133
20510252 161 18343304798638749697
20871998 184 18201722877174967615
21267235 1 18410302401490055210
21501502 16 18409449180661768048
2334 1 18410575127623314373
23402539 116 18339631338875003286
23402655 69 18269823226128407509
23463225 33 18335701603066289836
23552423 10 18260831513760344158
23559900 14 18271241600612771586
2748010 2 18411136952316448773
3312278 4 18411702092692615553
335352 9 18050285873259559132
5104073 3 18410854360991139848
528886 8 18411131411798080928
53812653 166 18343295960028739960
57096353 35 18337111292773659988
6333449 129 18411698764367326117
69090 78 18340201895753504277
7364860 26 18197497325130044094
8809292 202 18334582334241117683
9709674 26 18341334413672629038

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
5.72
1.97
0.6
1.23
0.08
0
0.13
0
-0.76
0
0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.88

>  <PUBCHEM_SHAPE_VOLUME>
147.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 407-4-Bromocyclohexene (520736)
 OpenBabel03282619383D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.1302   -0.0147   -1.0281 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.1066    0.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2535   -1.1798    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    1.3499    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.3438   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.1439   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -0.0620   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    0.2132    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.0611    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.1644    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.6454    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    2.1966    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.7713   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -2.0644    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    2.0279   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.1291   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  1  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  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520736

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
15 0.15
16 0.15
2 0.23
4 0.14
5 0.14
6 -0.29
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <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>
0007F22000000001

>  <PUBCHEM_MMFF94_ENERGY>
1.1918

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9056631038520735383
18185500 45 17978789008798363807
21040471 1 18190178069069803384
24536 1 18336563658605076384
29004967 10 18201999953862268347
5084963 1 17676779767559657507
5943 1 13511217727454088889

>  <PUBCHEM_SHAPE_MULTIPOLES>
150
2.23
1.51
1.05
0.94
0.02
-0.03
-0.04
-0.89
-0.38
0.2
0.28
0.05
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
276.673

>  <PUBCHEM_SHAPE_VOLUME>
95.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 406-4-Acetoxy-3-methoxystyrene (591597)
 OpenBabel03282619383D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.9500   -0.1545   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    1.9449    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.0083    1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    0.7830    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.2712   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -0.5344    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.6513    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -1.4569   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.5886   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -0.6713    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -0.5701    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    2.9596   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.4032   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    0.3197    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    1.4825    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.2818   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.5194   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -1.6803    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    3.2773   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    3.8190   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.6016   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.6487   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -0.7217    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -1.0242   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.0951    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.3498    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  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 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
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  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
M  END
>  <PUBCHEM_COMPOUND_CID>
591597

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.18
11 0.66
12 0.28
13 0.06
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
25 0.15
26 0.15
3 -0.57
4 0.08
5 0.08
6 0.03
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
6 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>
1

>  <PUBCHEM_CONFORMER_ID>
000906ED00000001

>  <PUBCHEM_MMFF94_ENERGY>
51.6045

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343023315087980195
10465860 250 18113333128532474243
10922049 32 10807935972535760317
11132069 177 18060412538998164714
124424 183 18187080676617192603
13140716 1 18126273375822874162
13214271 11 18341610434172469631
13380535 21 17911811175903307788
14252887 29 18271538536591189123
14943859 89 13254794642177886622
14993402 34 18130784598526643055
15309172 13 18060137639416145142
16945 1 17917999394621334838
17844478 74 18412265012887227234
193761 8 17836928901880820374
20201158 50 18334014986520812003
20388701 513 18337957774808652861
20871998 184 18271521992498192100
20871998 22 18271255927774468679
21061003 4 18411420643612471601
21130352 189 18409445929582625493
21339142 126 18342446020128309390
21501502 16 18124033425417666042
23402539 116 18411689989564706143
23493267 7 18041265574381146696
25610 137 18335421274925059476
2748010 2 17984982583920896998
3250762 1 17765721217367153303
537710 114 18338240470015251956
81228 2 18118984493882679073

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.22
2.06
0.89
1.09
1.82
0.07
-1.47
1.18
-0.39
-0.41
-0.28
-0.13
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.698

>  <PUBCHEM_SHAPE_VOLUME>
154.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_405_CID_17873337
 OpenBabel03282619383D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -0.1615   -0.9363   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    2.7146    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    2.2501    0.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    1.9103   -0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -2.8141    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    0.1187   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9025    1.8097   -0.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7588    0.5749   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.4661    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.7045   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.2109   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.6904   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -1.8386    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.4439   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.7077    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.9015    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    0.1757   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -1.2057    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -0.1283   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -0.8190    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    0.1546   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    2.2914   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -2.8241    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.3505   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.2023    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.7161   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    3.5443    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.7408    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.1734   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386   -1.0549    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    1.7910   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -3.6027    0.1371 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  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 16 18  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 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
 20 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17873337

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
23 0.15
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
4 -0.53
5 -0.53
6 0.48
7 0.48
8 -0.14
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <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>
39

>  <PUBCHEM_CONFORMER_ID>
0110B9B900000001

>  <PUBCHEM_MMFF94_ENERGY>
52.7588

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339360868005288404
11471102 20 18410853299770258988
11543360 7 16298398962681404798
11796584 16 17603579721048701835
12032990 46 18408887304350138918
12236239 1 17489873773844553927
12553582 1 18272649056277764550
13134695 92 18343294885991698621
13140716 1 17909544296480792448
13533116 47 18341334483172515787
13544653 18 18409451371121579879
14386348 63 18113620118627104907
14790565 3 17760657266521767396
14866123 147 17618222806327235955
15196674 1 18410575059120290909
15219456 202 18187644743172316679
15375358 24 18114460149552453043
15375462 189 18201720682056165425
15961568 22 16298954280894634772
16945 1 18342451599433407352
1813 80 17988655051177848478
18186145 218 17603863378026651151
18222031 100 17989485208121335831
193927 3 18340495443704423294
19784866 140 18270419229964989934
200 152 18342734096617524839
20645477 70 18410006637188890551
21041028 32 18271248222502945289
21065201 7 16950277408399789123
21267235 1 18411989031284808918
21279426 13 18263076618305701205
221357 26 18335692833223165237
221490 88 18335986385162543726
23175994 123 18408605838480061301
23559900 14 18113896052589562574
25147074 1 18269008504896649600
26918003 58 18260263044895500715
2748010 2 18268983203207177908
2871803 45 18260546693120394802
312423 11 18269287789312945142
3323516 105 18187646929152544883
33824 294 18337670914396406248
34934 24 18271238447452466918
465052 167 18272375291084264215
4921388 177 16153438259423370723
5104073 3 18339922619283202209
77492 1 17346603027757269509
9709674 26 18113903818381343099

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.38
2.42
0.89
4.96
0.43
0
-4.05
0.37
-2.66
-0.47
0.86
0.02
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
847.087

>  <PUBCHEM_SHAPE_VOLUME>
202.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 404-4-[(1E)-1,3-Butadienyl]-3,5,5-trimethyl-2-cyclohexen-1-one (5375190)
 OpenBabel03282619383D

 32 32  0  0  1  0  0  0  0  0999 V2000
    3.3602   -0.5508    1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    1.2495   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.0372   -0.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6724    1.0059    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.2948   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.4664   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.5474   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.3493    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -0.0575    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.4689    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -2.4345   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -0.0056   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -0.0981    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.0469    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.1489   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    1.0673    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.7731    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.3195   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.5950   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.6735   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    2.7227   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.5261    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    3.4157   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -0.1739    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.4284    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -2.6645   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -3.3492   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -2.1794   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    0.1110   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -0.2149    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975   -0.1213    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099    0.0687   -0.5706 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  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 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 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 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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>
5375190

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.14
11 0.14
12 -0.15
13 -0.15
14 -0.3
24 0.15
25 0.15
29 0.15
3 0.28
30 0.15
31 0.15
32 0.15
4 0.06
5 -0.28
8 0.49
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 6 7 hydrophobe
6 2 3 4 5 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
005204D600000002

>  <PUBCHEM_MMFF94_ENERGY>
26.7846

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412259528045224275
10610426 29 15647604563120146314
11086676 242 18335972100064361744
11471102 22 18411135814287317515
12251169 10 18410288125335144755
12346645 6 18410301336665044701
12423570 1 13139973278781561476
13134695 92 18188755224004525317
14344429 50 17385448721446875779
15490181 7 17689731074090125161
15775835 57 18200031879519689177
16945 1 18269813386099414242
20511035 2 18192434292710385722
20559304 39 18342187652329066553
20645477 70 18335146393171709967
20871998 22 18264773159882738171
21501502 16 18043816600672453043
21501925 9 18335420149733175425
21524375 3 17686639225992212813
22112679 90 18196074763299758446
2748010 2 17838315412245649446
276578 36 17989211459806562571
3060560 45 18270980036561087941
3250762 1 17549257030459852806
394222 165 17970363713262256656
430814 3 17245282055778272756
528862 383 17968097585553086380
68419 9 17763456614461550534
81228 2 17758409469648769625
81539 233 17314808492333853492

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.63
2.17
1.32
8.55
0.06
0.08
-0.25
-2.54
-1.03
0.89
-0.92
-0.1
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.623

>  <PUBCHEM_SHAPE_VOLUME>
165.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 403-4,8,12,16-Tetramethyl heptadecan4-olide (567149)
 OpenBabel03282619383D

 63 63  0  0  1  0  0  0  0  0999 V2000
   -4.5494    0.9110    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    2.0450    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.3109    0.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4258   -0.1130    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.2946   -0.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7249   -1.3137   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.0891   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -0.5332   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.0808   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.2888    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -0.6265    0.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1718   -2.0550    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216    0.0559   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -1.4287    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.4351    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -2.5431   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    1.8902    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.1276    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908   -0.5795    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    2.4299   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.3507   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    3.1584    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    2.8530   -2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    0.7980   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    0.0682    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -3.1893   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -2.2231    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -1.4775   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.8619    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.1988   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.0386   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -1.5803   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -2.7889   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.0791   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -3.3249    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -1.6625    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -0.4260   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -2.3193    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -2.7657    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    0.4803   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6432   -0.6738   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -2.4155    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -1.4659    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.2483    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.3665    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.2077    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.8713   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -3.3367   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.6433   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    2.0086    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    2.5243    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -0.6858    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    0.3609    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839   -1.3874    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    1.8891   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    3.4748   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.3076   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    4.1960    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    3.1733   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    2.7225    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    3.9046   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    2.7605   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    2.2692   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  6  0  0  0
  3  8  1  0  0  0  0
  3 14  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  9  1  0  0  0  0
  5 16  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 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 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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  6  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  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 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
 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
 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
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  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
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
567149

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.06
18 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 19 hydrophobe
1 2 acceptor
3 21 22 23 hydrophobe
5 1 3 8 13 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
0008A76D00000001

>  <PUBCHEM_MMFF94_ENERGY>
31.4922

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17822847568834481092
10763959 59 18341616975692621494
11045977 3 17967816058889582138
12403259 118 18339635754138774466
12422481 6 18261107465699698277
12633257 1 17386833067216987290
13075007 39 17822304529595135144
13583140 156 18113613491361289571
14251764 38 18338801113481765817
15324115 91 13901916613358251180
15475509 84 17537139364740560458
17810953 82 18412826897773402120
20715895 44 18342458089186877705
21033648 29 16878212105000975935
21298829 104 18343300375007570840
21859007 373 17096635523414392293
23559900 14 18267040378872376159
245318 6 18337681917665119877
34797466 226 13686001129940095467
474 4 18411980269119164267
5104073 3 18261126170936010507
513532 50 17704079499617888836
57724786 102 17967819395905026444
67856867 119 18412542133030824429

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
15.46
3.71
1.59
15.39
1.55
0.73
5.19
-4.81
-3.87
1.25
-0.44
-0.08
-1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
885.672

>  <PUBCHEM_SHAPE_VOLUME>
285.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 402-4,7-Methano-1H-indene, octahydro- (17795)
 OpenBabel03282619383D

 26 28  0  0  1  0  0  0  0  0999 V2000
    0.3869    0.7744   -0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.7745   -0.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8645    1.1175    0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8645   -1.1173    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8946    0.0004    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.7693   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.7695   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.1937    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -1.1938    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    0.0000   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    1.1658   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -1.1660   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    2.1350    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -2.1346    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    0.0005    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.0005    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.1804   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    1.1452   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -1.1448   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.1814   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    1.3892    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    2.1040   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.1040   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -1.3896    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    0.0000   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.0001    0.5240 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 11  1  0  0  0  0
  2  4  1  1  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  1  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  1  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 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 10  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
  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>
17795

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 8 9 10 rings
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>
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>
0000458300000001

>  <PUBCHEM_MMFF94_ENERGY>
34.3663

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.214

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11253133848476240299
12897270 3 18341045297938003583
13024252 1 16443068296011588806
14128692 85 17987508393741699295
16945 1 18410851062086925455
18185500 45 18270400623686790614
20653085 51 18114184094777159733
21040471 1 18334860489228908564
21922407 69 17060071353540686490
23552423 10 18334296482845498702
241688 4 18263642857739886296
24536 1 17168439245317608588
2748010 2 17257654946008864958
29004967 10 18261116317347252338
369184 2 18411136939431501330
5084963 1 18201161035159285672
528886 8 18339069415650776557

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.05
1.39
0.93
0.77
0
-0.21
0
0.36
0.07
0.01
-0.27
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.863

>  <PUBCHEM_SHAPE_VOLUME>
109.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 401-4,7-dimethyl undecane (519389)
 OpenBabel03282619383D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -1.4312    1.9249    0.1654 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0177    1.5726    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    1.2661   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.9690   -0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0716    0.7980   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -0.2044    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.5453    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    2.2804    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.7623   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -1.5872    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.6040   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -2.6814    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -2.9510   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    2.8181   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    0.7296    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.4198    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.4038   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.1212   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.8637    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    1.1374   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.6596   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.0253    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.2151    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.4323    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.8997    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    1.4694    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    3.1686    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    2.5003    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.6795   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.5146   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -0.0339   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.7979   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.6291   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -1.2832   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -1.7167   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -2.5351    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -3.6615    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -2.6936    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -3.6917   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -3.3152    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -2.8817    0.6736 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 14  1  6  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  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  6  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 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 29  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
519389

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

>  <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>
0007ECDD00000002

>  <PUBCHEM_MMFF94_ENERGY>
7.9923

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18058712685226142591
12553582 1 18268431407257515307
12932764 1 18337119955839526052
14178342 30 18411691089250654336
1420 336 18263918839385399435
14251705 54 18336256954959431147
14251711 518 18126553759387684126
14787075 74 17694498548108566764
15279307 12 18265350433689248160
15279308 51 18117560617692375060
15375462 189 18338241590932923475
18522851 12 18337967721931648849
18522851 268 17532071916915063263
20442098 301 18341337712201711202
20645476 183 18266193742002074277
21634736 98 18261959548809790990
232386 152 18057032520000376844
23500284 5 18412261766034447899
23532345 11 18128234732367032938
23532345 88 17822578183784429198
23598291 2 18117289051157769612
23598294 1 18202013109431518185
2871803 45 18265613375755417991
8199 65 17975688708036020394

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
5.83
3.42
1.26
0.58
2.04
0.01
2.56
0.68
-1.76
-0.88
0.4
-0.18
-2.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.73

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 400-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one O-allyloxime (9601368)
 OpenBabel03282619383D

 36 37  0  0  1  0  0  0  0  0999 V2000
   -2.1865   -0.0605    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -1.0346   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    0.9712   -0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1869   -0.4043    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.1960   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9828    0.7700   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.7147   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.9856    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -0.4731   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    2.2089    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -0.6106    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.7490    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.6862    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    0.3406    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    0.6528   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -2.2760   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.9554   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.4341   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.8093   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -1.2701   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    1.6276   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    1.2518    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    2.1778    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    3.1120    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    2.3128    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.0650    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.4449    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.6376    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.7935    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -0.6226   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -0.1193    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -1.1549   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -1.4649    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.8566    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    1.4080   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.1663   -1.3201 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
  2  9  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 10  1  1  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  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
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
9601368

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.22
13 0.42
14 -0.29
15 -0.3
2 -0.51
34 0.15
35 0.15
36 0.15
5 0.06
8 0.06
9 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0092815800000007

>  <PUBCHEM_MMFF94_ENERGY>
53.8162

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17168150078186756091
11471102 20 18343022189964713365
13922767 16 18411980252244665505
14115302 16 17603878796600801098
14344429 50 18408041810152283924
16945 1 17630916917584019390
18186145 218 17676483956520312923
20233049 118 18334297539370647213
20279233 1 16988844986473338511
20559304 39 18334575694284663187
20645477 70 17846789485794812623
212847 35 18186524280894706341
21452121 103 18342167912527732992
21503847 285 15502380006630009877
23402539 116 17989194945920917359
23402655 69 17989210343716452485
23557571 272 16271927069708141449
3060560 45 17918003792689030084
522135 26 16515686624269350779
5939293 188 18200307844122496137

>  <PUBCHEM_SHAPE_MULTIPOLES>
297.84
7.92
1.47
1.38
15.73
0.63
0.08
1.05
-0.52
-1.01
-0.09
-1.22
-0.18
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.415

>  <PUBCHEM_SHAPE_VOLUME>
178.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 399-4,7(11)-Selinadiene (23425324)
 OpenBabel03282619383D

 39 40  0  0  1  0  0  0  0  0999 V2000
    1.0577    1.0859   -0.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6444   -0.3825   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    1.2005    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.8640    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.5424   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.1905    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    1.7056   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -1.4218   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.2251    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.7486   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.2473   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -2.8806   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.3101    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.4911    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -1.7710   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    1.0328    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    2.2144    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.9318    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    1.5193    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -0.1499   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.5857   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.3089    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.3645   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.2000   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.2448    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -1.5075    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -1.9066    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    2.7770   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    1.2016   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    1.7983   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -3.3187   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.0711   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -3.4248    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.4523    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -0.0316    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.6560    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -2.3941    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -2.0780    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -1.9997   -1.0610 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  6  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  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 11  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  9  1  0  0  0  0
  8 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 13  2  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 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>
23425324

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
11 -0.28
12 0.14
13 -0.28
14 0.14
15 0.14
2 -0.28
5 0.28
7 0.14
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
6 1 2 3 6 8 9 rings
6 1 2 4 5 7 11 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>
0165712C00000001

>  <PUBCHEM_MMFF94_ENERGY>
29.4818

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339921524135164611
10980938 120 18412831295772245499
11067466 332 18337965565900342316
11086676 242 18269841929956185137
11132069 177 18411129251419053098
11471102 22 18408605855190601178
11680986 33 17980194193143127164
11769659 78 18260539022239992170
12251169 10 18343025471699399331
12382932 28 18343866606484291387
12423570 1 17462820384326471188
12696612 119 18409168804996192807
13140716 1 18339641243148819571
14178342 30 18337384937850994457
14251717 144 18338509863201525047
15375462 189 18260267417225131355
15501101 241 18409725141021809468
15775835 57 18131633421413478872
16945 1 18270106908179847844
200 152 18058714923447221271
20201158 50 18334855004824898387
20344682 10 18342448279244287736
20559304 39 18410302393037160333
20645477 70 18187641462091855959
21501502 16 18336271249031974667
22445834 79 18341895143338474099
22721475 48 18334298647514355539
231179 274 12535350056266203011
2334 1 18122904488889966815
23388829 49 18411411830228641629
23463225 33 18409448111157005997
23557571 272 14476958961824045729
2748010 2 17978504239465757878
5262128 65 12108069903363630939
568465 68 18268719483282209147
7364860 26 18201443514984653758
8809292 202 18333735688818311459

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.38
2.48
1
3.12
0.97
-0.17
0.8
1.62
-0.6
-0.15
-0.15
-0.3
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.22

>  <PUBCHEM_SHAPE_VOLUME>
177.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 398-4,5 dimethylthiazole (62510)
 OpenBabel03282619383D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.9526   -1.5220    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0598   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.6445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    0.7085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    1.7924    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -0.6648   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.9950   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.9907    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    2.7761    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.7307   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    1.7296    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -0.0078    0.0001 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  4  1  0  0  0  0
  2  7  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
  5  8  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
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62510

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
14 0.15
2 -0.57
3 -0.14
4 0.05
5 0.18
6 0.18
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 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>
0000F42E00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.4586

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18123198067305823324
18185500 45 18053100910837278223
20096714 4 17978229361627307344
21040471 1 18050286972882079680
23552423 10 18188780448526763638
29004967 10 18047192131086167963

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
2.16
1.95
0.62
0
0.6
0
-0.3
0
-0.5
0
0.01
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.562

>  <PUBCHEM_SHAPE_VOLUME>
90.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 397_139494170
 OpenBabel03282619383D

 52 53  0  0  1  0  0  0  0  0999 V2000
    0.9953   -0.0141    0.0130 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -2.8823   -3.0531 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -1.4322   -4.5085 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    0.4828    1.6046 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -1.1362    0.1988 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    0.9456   -0.4824 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.8728   -6.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.6626   -3.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9948    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    1.3385    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -0.9317   -8.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -2.1596   -8.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -2.9598   -7.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -1.0311   -6.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -2.2457   -6.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9975   -1.0495   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.4527   -7.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -2.0311   -4.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.7020   -2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.4884   -4.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.6297   -2.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2648   -1.7697   -3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.2616   -9.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.2292   -9.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.6328   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.6089   -4.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -0.9876   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.0732    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    1.6872   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -2.8683   -9.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.8534   -9.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -3.3614   -7.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.8351   -7.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -2.9819   -5.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    0.4273   -7.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -3.0574   -4.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -1.8807   -5.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.8157   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -1.5629  -10.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -0.3904   -8.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -2.0750   -8.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    0.5276   -9.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.1145   -9.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -0.0594  -10.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.5450   -4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -1.1327   -6.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.5654   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.7369   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.1010   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -1.4254   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.4322   -3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.8653   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  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 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  1  0  0  0
 21  8  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
139494170

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
902

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OcBAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAAAAAAAAGwQACAAADhSgwBICAAAAAgqAAiBCAHBAAAAgABAICAAAAAgIFAIAAQAAUAAEwAAIkAOAgMANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]allyl]-4,4-dimethyl-cyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethyl-1-cyclohex-2-enol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>E</I>)-1-[(2<I>Z</I>,3<I>S</I>)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethylcyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethylcyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-bis(fluoranyl)-3-oxidanyl-2-[1-(trifluoromethylsulfonyl)ethylidene]cyclopentylidene]prop-2-enyl]-4,4-dimethyl-cyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1E)-1-[(2Z,3S)-4,4-difluoro-3-hydroxy-2-(1-triflylethylidene)cyclopentylidene]allyl]-4,4-dimethyl-cyclohex-2-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23F5O4S/c1-5-11(12-8-17(3,4)7-6-14(12)25)13-9-18(20,21)16(26)15(13)10(2)29(27,28)19(22,23)24/h5,8,14,16,25-26H,1,6-7,9H2,2-4H3/b13-11+,15-10-/t14?,16-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DJCIRHLENSQBES-BLUOLCOPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
442.12372119

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H23F5O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
442.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(C(CC1=C(C=C)C2=CC(CCC2O)(C)C)(F)F)O)S(=O)(=O)C(F)(F)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\1/[C@@H](C(C/C1=C(/C=C)\C2=CC(CCC2O)(C)C)(F)F)O)/S(=O)(=O)C(F)(F)F

>  <PUBCHEM_CACTVS_TPSA>
83

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.12372119

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
15  7  3
21  8  6

$$$$
NMPC 396-4,4,8-trimethyltricyclo[6.3.1.0(1,5]dodecane-2,9-diol (596186)
 OpenBabel03282619383D

 43 45  0  0  1  0  0  0  0  0999 V2000
    1.5045   -2.6400    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    0.4234   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.8260   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8672    0.4816   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6789    0.3648    0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2284    0.7889   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.5360    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.5848    0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5681   -1.6425   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6301   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.5225    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.7206    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -0.3915   -0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8966   -0.9685   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.6447    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    1.1110   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.9467    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    0.2378   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.4758    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.0610    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -2.0036   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.6178   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.8585   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.5227   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    2.5915   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -0.4199    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -0.8224    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.2547    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.3634   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.2475    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.1997   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -1.6982   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.3512    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.2764    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.0777    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.2967   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.2820   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.0029   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.9066    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.7894    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    2.0457    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.2647    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    0.5702    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  3  1  6  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  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 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 30  1  1  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 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
596186

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.28
2 -0.68
42 0.4
43 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
000918DA00000002

>  <PUBCHEM_MMFF94_ENERGY>
74.0395

>  <PUBCHEM_FEATURE_SELFOVERLAP>
42.189

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18336537283564346127
11578080 2 17696989818129409449
12202030 40 16516260525899078811
12423570 1 12295915233092945907
12491281 212 17988097671702135600
12808571 1 17560537113395985153
13024252 1 17313383495336465437
13538477 17 18131060575924161303
13571099 52 17604133896457400317
13898156 1 18059565880252541630
144361 1 18263628581226396257
14787075 74 17266085966874248953
14817 1 11586262275163123791
14993402 34 18272373100413183069
15309172 13 18114757047772560744
15557651 10 18198647521561170824
15775835 57 18342182175892290668
15852999 172 17531521074527241963
15881359 60 17751613598445865516
16945 1 18409455764725326704
20511035 2 17974573485475807164
21501502 16 18192150395377635020
22112679 90 18059572451536491898
22344851 341 17768507723571479617
23236772 104 18058173993126351457
2334 1 17907577278573287732
23419403 2 15218310100451865906
23493267 7 16732986448624950160
23557571 272 16772090665460661086
23559900 14 14273725241019754666
2748010 2 17977110376855136140
296302 2 17458346363853960069
353137 74 18059005224011934641
430814 3 17630352794576934200
5084963 1 18200305511828185946
528886 8 18262793085469800302
63268167 104 18410572898540608028
7364860 26 18272082765209188238
77492 1 18272369763123386383
81228 2 17398965254485146930
9981440 41 17195432441196846584

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.48
2.11
1.5
0.22
0.45
0.22
-1.08
-0.23
-0.76
0.24
0.46
0
-0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
715.125

>  <PUBCHEM_SHAPE_VOLUME>
188.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 395-4,11-Selinadiene (6429320)
 OpenBabel03282619383D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -1.0436    1.0628   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6948   -0.4268   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.7473    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    1.2656    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -0.0213    0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -0.6829   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.4816    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.3328    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -1.4086   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    1.7531   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.1175    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.2600   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -2.8867   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -1.0162    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.1769   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    1.3944    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    2.8312    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    2.3062    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    1.0791    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -0.4672    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.7482   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.3000   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.0046   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    1.9267    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    0.5310   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.5122    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    2.8041   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    1.7413   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.2670   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.7493   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.4003    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -3.4230    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -3.1431    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -3.2762   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.4784    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -2.0091    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.1533    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.0045   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.7230   -1.8978 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  6  0  0  0
  2  6  1  0  0  0  0
  2  9  2  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  8  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  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  1  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 11  1  0  0  0  0
  9 13  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  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>
6429320

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 0.14
12 -0.28
13 0.14
14 0.14
15 -0.3
2 -0.28
38 0.15
39 0.15
5 0.14
6 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 5 6 7 rings
6 1 2 4 8 9 11 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>
00621A8800000001

>  <PUBCHEM_MMFF94_ENERGY>
28.7019

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.169

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343019969276710715
11578080 2 17679552736191455604
11769659 78 18337387239932274816
12251169 10 18341611550758296194
12403814 3 18040155093354298677
12932764 1 18114180813749147432
13024252 1 15430039829440085145
13140716 1 18270115858701880003
13380535 76 18271525303860149863
13538477 17 18334859420241013646
14115302 16 18409737252829727300
14144814 61 18411700976191126650
14614273 12 18190177871928588989
14993402 34 18333734632656886933
15309172 13 18340211778161990289
15375462 189 18260830384310728354
15669948 3 18410295847681250054
15775835 57 18260834752149893688
16752209 62 18264189370943129979
16945 1 18343025497121108297
17804303 29 18342464780587565225
19422 9 18113341903250938698
20201158 50 18273497857684618871
20510252 161 18130508526597776496
20588541 1 18342745095759764127
20645476 183 18114196258087651238
21501502 16 18269555116372165433
22721475 48 18340772623333568399
232386 152 18412261761665633990
2334 1 17908700974998461623
23402539 116 18272921718382458447
23419403 2 16402175375884849377
23463225 33 18336546023675243218
23552423 10 17974851984071557253
23557571 272 18201728370854811860
23559900 14 18272939293857969670
23598291 2 17604999117925043622
2748010 2 18125996315581751189
43471831 8 18266460901884507219
465052 167 17823719610494244411
568465 68 17274823592591280050
58051976 100 17895755071969336638
5902787 121 18340481266122302682
7364860 26 17984705781615942296
74978 22 18340203102101192312
77492 1 17967258589487918750
81228 2 18265038318447587443
8809292 202 18411985801042088922

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.91
2.25
1.04
3.81
0.83
0.18
1.25
-0.39
-1.26
-0.01
0.43
-0.31
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.74

>  <PUBCHEM_SHAPE_VOLUME>
177.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 394-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-eneoxide (26318)
 OpenBabel03282619383D

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.3780   -0.4674    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.2835   -0.6196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6270    0.7222    0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1376    0.9078    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -1.5816   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.6135    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -0.5153   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.9200    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -1.3245   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    2.1048    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.2509   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.2707   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.8056   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.1238    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -2.5705    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.1992   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.2268    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    1.7385    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.9843    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.2202    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.1587   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.6032    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -2.5875    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.5615    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -1.4529   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    0.3030   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.4345    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -2.1546   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.4346   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.8868    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.1622    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    1.2757   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.7524   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    2.6951   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    3.6703   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -0.2014    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -2.4733    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -2.9952    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -3.2849   -0.1357 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  1  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  1  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  3  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>
26318

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000066CE00000002

>  <PUBCHEM_MMFF94_ENERGY>
36.1562

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18413389838878244426
11132069 177 18271238327314786344
11680986 33 18341043137733432089
12011746 2 18270401581622818445
12382932 28 18271238417203242057
12423570 1 8059516443376944340
12696612 119 18196376037806769063
13132413 78 18340207521923649212
13140716 1 18341890805210489280
13538477 17 18261108509524164370
14251711 518 18340758359773766474
14817 1 13755533321392786597
15775835 57 18194126217767266080
15852999 172 17112105466505697252
16945 1 17987510433682236045
19868273 325 18409731755002439604
19930374 2 17903348213129019949
20511035 2 18272083959094006541
20559304 39 17908705377471633423
20588541 1 18199754630727403285
20645476 183 18041573424936443629
20645477 70 17832417971325030903
20871998 184 18272370828254099013
22721475 48 18200878378850401212
22802520 49 17986691289167245526
2334 1 18269548510680692276
23388829 49 17839444923771666501
23402539 116 18269259189326161805
23419403 2 15399835239949886335
23493267 7 18265907873278879934
23559900 14 18057609768580759758
2748010 2 18270952544148397564
2897 32 17834673077751447965
568465 68 17560509617173709554
57483677 51 17693382144052382958
5845 1 17699251616447027004
7364860 26 17982173631948397388
75552 356 18411702049827409937
81228 2 18340190900130882848
8809292 202 18340209591818070490

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.59
2.92
1.07
1.29
0.8
-0.05
-1.65
0.46
-1.34
-0.01
0.21
-0.2
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.521

>  <PUBCHEM_SHAPE_VOLUME>
181.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_393-4,5,7-trihydroxyflavone_Apigenin(5280443)
 OpenBabel03282619383D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.0681    0.7800   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -1.8702    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -2.9343    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    2.8645   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    0.6490   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.6003    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    0.6394   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.3621    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.0973    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.8145    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.6099    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.6835    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.8062   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.7275   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    0.4853   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -1.0335   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.0909    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -0.7831   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.3414    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.4043   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -2.5001    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    2.7750   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.4227   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.9600   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    1.8350    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -1.5187   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    2.2675    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -2.6081    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.6256   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -0.1037   -0.4576 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 12  1  0  0  0  0
  2 28  1  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 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  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
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280443

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
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 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 0.08
8 0.05
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 10 11 rings
6 6 7 12 13 14 15 rings
6 9 16 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>
57

>  <PUBCHEM_CONFORMER_ID>
005092BB00000001

>  <PUBCHEM_MMFF94_ENERGY>
60.7436

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335983090743610973
10319926 262 18339344337187947850
10411042 1 17833271196427205891
10493431 412 18339369544277550625
10498660 4 18336260146151624709
10608611 8 18342173405853837512
10646746 165 18410292501880224548
11315181 36 17967532415338923724
12107183 9 17973996255225508682
12173636 292 18409726227717107541
12236239 1 17458341966376888130
12390115 104 18270696268119625369
12403259 415 18202279234227041088
12500047 106 18411979165633848254
13073987 5 18334573538601782738
13140716 1 17974859676764465403
13544592 145 18269848531875060550
14508225 48 18124582335750861655
14790565 3 17908712730609502257
15042514 8 18192436496683379403
15196674 1 18411138009184468990
15375358 24 18272089392275024390
17844677 252 18338524131077601056
18186145 218 18201727210401115800
200 152 17060622204808618226
20510252 161 18342459253144016673
20645477 56 18410013234284757832
20645477 70 17203058396143606462
21033648 29 18271516554985427096
21065198 57 18411699920035301594
21236236 1 18412826893710328947
21267235 1 18337116777299593123
21279426 13 18269277859449011198
21421861 104 17750502976618702298
23402539 116 18412538829647092654
23402655 69 18131067100338114972
23557571 272 18342746247148492668
23559900 14 18271807861775124550
245318 6 16448986100328701468
283562 15 18410291424461079675
2916195 48 18342730849902058064
3004659 81 18335425613612532158
335352 9 18267022748231475478
350125 39 18410298038462750009
3545911 37 18342460348455732712
4028521 119 18341892965631935697
4214541 1 18411419514231212472
474 4 16879077545412114420
495365 180 17346021334593014002
5104073 3 18410011005465809410
542803 24 17530686524359763644
559249 180 18337386046670377618
633830 44 18199743644401676445
69090 78 18272086119177836790
77779 3 18412263930592437412
9709674 26 18342463655380539086

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.96
2.41
0.66
9.09
0.24
0
-3.75
0.48
-2.84
-0.06
0.21
-0.01
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
856.39

>  <PUBCHEM_SHAPE_VOLUME>
201.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 392-4-(phenylimino)-2,5-Cyclohexadien-1-one (603052)
 OpenBabel03282619383D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.2864    1.2730    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.4703   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -0.8286   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -0.6710   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    0.6533    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.5165   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.2770    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.2736   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.3358    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.8320   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.6450    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.5197    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    0.5228   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.9194    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    1.2538    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -2.6009   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -0.5843    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.5785   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    2.4202    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -1.3441   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.8286    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    0.8340   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    1.5396    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  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
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
603052

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.14
11 0.54
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 -0.63
20 0.15
21 0.15
22 0.15
23 0.15
3 0.42
4 0.18
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 5 6 9 10 11 rings
6 4 7 8 12 13 14 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>
000933AC00000001

>  <PUBCHEM_MMFF94_ENERGY>
43.6542

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412545405374365533
10608611 8 18201998849982002344
11031198 65 17132115758029369492
11132069 177 18409728465178926949
11471102 22 14851877076239414262
11543360 7 15913032232222137101
12251169 10 16732983124151165730
12403814 3 17530679905852272421
12932764 1 17847061098967571943
13538477 17 17895193358840123402
13764800 53 18410583885330695603
14144814 61 18040152928711574974
15219456 202 17846782918520622278
15669948 3 18337667619851035263
15775835 57 18186521012060584064
16945 1 18410856607127347751
17846911 113 18411975849824260761
18186145 218 17489597765665047770
20279233 1 17703789227772727758
20645477 70 16486982760565952750
20767249 442 18410290293987569973
22802520 49 17702680851643578764
23048698 100 17022899073129468266
23402539 116 18272925047013702820
23402655 69 16486978388289420256
23557571 272 18059297681019697583
23559900 14 18343869892408560094
465052 167 10447346783953824869
474 4 16879923086833348340
6333449 129 18272086119457158175
7364860 26 18197496225497298374
77492 1 17676482891051899374
8030462 33 13038904443063209118

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
7.24
1.42
1.04
1.21
0.08
0
-2.44
0
0.97
0
-1.14
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.859

>  <PUBCHEM_SHAPE_VOLUME>
151.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 391-4-(7-Methylydenebicyclo[3.3.1]non-2-en-3-yloxy)butyl ester (539786)
 OpenBabel03282619383D

 43 44  0  0  1  0  0  0  0  0999 V2000
    0.6283   -1.6234    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    0.6147   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442   -0.8341    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -0.3739   -1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0269   -0.3989    1.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7454   -0.8660   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.1721   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -1.0242   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.1410    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.7515    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -0.8969    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -1.1803    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    2.7148    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -0.5341    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.0704    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.0539   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -0.4795    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    0.2939   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2084    1.5397   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.6869   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.8098    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -0.4738   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.9607   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    1.5524   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    1.5205   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.4609   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.0303   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.4816    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    1.4882    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.0007    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    3.1302   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    3.1088    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.1342    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    0.0416   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.7714   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -1.6573    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.7699    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    0.6244   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -1.0231    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -1.1577   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0119    2.0566   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    2.1888    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2685    1.2729   -0.0424 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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  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
  4 20  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  1  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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  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 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  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 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  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
M  END
>  <PUBCHEM_COMPOUND_CID>
539786

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
404
42
297
335
111
264
14
304
289
281
207
278
396
141
284
188
365
91
199
368
323
290
294
178
33
362
282
223
266
26
329
389
426
124
357
2
326
180
241
302
378
412
44
372
273
20
103
276
394
287
127
194
410
354
399
343
5
35
403
348
245
265
78
61
312
421
315
271
370
132
272
165
94
23
283
151
218
332
168
267
220
314
73
340
104
251
319
110
24
43
160
393
384
3
375
249
68
270
256
383
171
344
275
299
117
119
96
260
411
9
395
363
150
140
300
423
221
244
21
292
226
328
54
157
202
49
429
250
388
373
352
211
80
280
301
228
405
239
309
12
360
28
330
407
420
182
240
164
288
189
401
48
181
242
279
311
93
106
376
205
262
185
346
296
7
225
402
89
253
321
71
316
131
17
286
10
310
243
38
176
325
305
112
331
156
50
367
359
419
381
198
254
101
358
374
66
334
285
13
386
269
72
322
64
255
102
222
200
86
320
364
307
212
134
192
257
424
246
338
47
56
210
427
414
318
295
324
4
144
67
58
258
227
159
166
155
247
361
416
349
224
339
342
163
291
74
308
149
213
158
187
11
248
277
380
162
46
336
259
75
366
382
317
55
6
379
215
369
115
406
400
337
123
350
19
154
327
425
371
126
36
85
76
37
333
390
203
169
385
120
418
161
114
70
341
238
268
313
413
34
263
219
397
356
298
145
398
95
108
417
88
415
105
216
84
129
391
177
90
409
231
139
52
345
82
353
125
63
193
387
16
201
306
377
229
121
60
59
18
261
107
293
45
197
408
62
347
234
428
135
130
183
172
303
147
8
27
32
355
138
230
83
351
128
186
237
252
51
173
146
422
97
274
235
53
29
148
175
136
232
69
57
214
100
179
152
113
167
233
392
98
81
196
109
41
99
116
15
143
30
142
39
92
40
87
31
191
190
236
79
133
22
122
65
25
137
204
208
217
153
184
170
209
195
206
174
77
118

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.28
11 -0.29
12 -0.06
13 -0.3
14 0.28
17 0.28
18 0.66
19 0.06
2 -0.43
3 -0.57
30 0.15
31 0.15
32 0.15
5 0.14
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00083C8A00000001

>  <PUBCHEM_MMFF94_ENERGY>
27.562

>  <PUBCHEM_FEATURE_SELFOVERLAP>
21.756

>  <PUBCHEM_SHAPE_FINGERPRINT>
11724838 91 18340197609075514423
11858739 19 8430324528347575899
125118 31 18114743729891866189
12596602 18 13334735717723513597
12616971 3 18341601629742727167
12730499 353 18060707186429134519
13150687 139 10951191429383458466
13167372 99 18339923719317192241
13533116 47 14562522960090747097
13836976 161 16630810993413669198
14170010 4 17775003467198071878
14429380 56 18336813265837269285
14464042 87 17917998269546087033
14528608 73 18412825802793949639
15183329 4 10447936079373360971
15537594 2 11025802002524703665
17834072 33 18343864442168946799
17844677 252 18342746191604022665
212847 35 18187366541023911166
220451 1 10809348819798284489
221357 26 18342745078690879228
22224240 67 7925618970283387582
22289505 5 18343026583985412564
23466295 7 11207381426183937936
23559900 14 18272375256608650038
29717793 49 12967131601457684219
34797466 226 18059866094888749471
465052 167 11458422418736281177
5374978 207 16370442254509710119
53794403 172 18190467258035365549
5939293 188 18267581485112389152
59682541 52 16056603102112876325
8988823 20 11891336477773134351
960060 61 13614521882832861491

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.4
16.73
1.93
1.13
41.2
1.2
0.05
4.37
0.1
-1.36
-0.01
-1.81
-0.03
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
755.876

>  <PUBCHEM_SHAPE_VOLUME>
216.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_390_p-Hydroxybenzalacetone_CID_796857
 OpenBabel03282619383D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4518    0.4041   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -1.1033    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -0.2919    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    1.0065    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.3567   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.5367    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    1.2402    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.1231   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.1755   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    0.3956   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.0397   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    1.1501   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    1.8634    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.3756   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -1.5616    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.2557    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -1.9565   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    1.4258   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    1.1164   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    1.0223    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    2.1268   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    1.3571    0.0263 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 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 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  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
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
796857

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.14
11 0.49
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.45
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
000C28B900000001

>  <PUBCHEM_MMFF94_ENERGY>
28.9872

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988927747225678934
10608611 8 18409163337888213017
11062470 55 18410575071778177034
11401426 45 18273490182989413600
11471102 20 18412823556003762396
12500047 106 18334289873291789127
12932764 1 17203316819566277273
13380535 76 18410294735152981370
13922767 16 18342734130850740744
14144814 61 18272091569633376987
14325111 11 18410573998421448923
14415576 193 18408888455348711356
14911166 2 18342466954347451860
14993402 34 17346878948766377060
15442244 35 17981328884895419633
18186145 218 18336549322194172295
190213 19 17704073992868349979
200 152 17988918973092659853
20201158 50 18409732850198091963
20279233 1 18187369822352766003
20606313 2 18412544301672947188
20645477 56 18187644674933141309
20645477 70 18271524178731809783
21119208 17 17775284958552538621
22485316 2 18334292050513121635
23402539 116 17894341189904322924
23402655 69 18343299241241264229
4990 188 18059867164040181214
5104073 3 18410011026877251491
77779 3 18410294705393613167

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.11
1.34
0.62
4.65
0.06
0
-1.25
-0.47
-0.14
0
0.04
-0.01
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.488

>  <PUBCHEM_SHAPE_VOLUME>
135.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 389_CID_5363761
 OpenBabel03282619383D

 36 37  0  0  1  0  0  0  0  0999 V2000
    0.6450   -0.7727   -1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.0506   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.3951    1.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.1627   -0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0258   -1.4710   -0.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9850    1.1338    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.5403    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    1.0013    0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0645   -0.2938    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -2.7699    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.2390    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    2.2540   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.5014    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.1485   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    0.0470    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    0.5078   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.6916   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -2.4104    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    1.8558    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -0.3197    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -0.3200    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5753   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -3.0306    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -2.7615   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.6310    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    1.9824   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    2.4965   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    3.1771   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6757    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.3653    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    1.7785    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.3876   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    0.5374   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032    1.1971   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.3599   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    1.0340   -1.7817 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 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  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  9  1  0  0  0  0
  8 19  1  1  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 14  2  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 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  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>
5363761

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.09
11 -0.19
14 -0.14
15 0.49
16 0.06
2 -0.68
25 0.15
3 -0.57
32 0.4
33 0.15
4 0.09
5 -0.04
6 0.09
7 0.09
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0051D83100000001

>  <PUBCHEM_MMFF94_ENERGY>
40.6013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410008836264477577
10980938 120 18342737390704479519
11471102 20 18410849941395905901
11680611 10 17537975336731552402
116883 192 18047749304403833605
12423570 1 11173243067630600764
12654215 9 18335696101012743189
13134695 92 18199733800204907633
13380536 305 18339366395459802556
14251717 144 18341323423183400431
14993402 34 18411987987554800604
15219456 202 18187083957892916531
15501101 241 18341326717127813289
15775835 57 18201996685281444845
16945 1 18273214213970820448
18186145 218 18130511932707100465
20279233 1 18186520986812967779
20511035 2 17912357929418894346
20606313 2 18409725149469260829
20645477 70 18339918213290548647
21501502 16 18194967344278864361
21730867 7 18334013891361887791
22289505 5 18192414309019205893
22854114 111 18342734139598846313
22892500 29 18271509958253127109
23402655 69 18343293744057710845
23419403 2 17694178272423281896
25 1 18271533077718852183
2748010 2 17764576630506102446
3060560 45 18272645762053608023
528886 8 18335979865312615016
53812653 166 18271522112741185784
77492 1 17561361773277036975
81228 2 16972235467197234195
8272917 22 18270118999061503487

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.02
2.16
1.16
7.79
0.61
0.16
-0.33
-0.34
-1.29
-0.04
-0.01
-0.36
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.716

>  <PUBCHEM_SHAPE_VOLUME>
179.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 388-4-(3,4-Dihydroxy-2-oxo-butylamino)-benzonitrile (582959)
 OpenBabel03282619383D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -5.1830   -0.4638    0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.6653   -0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.2357   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -0.7651   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.6893   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    0.3154    0.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4383    0.1447    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.5160    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.4725   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    1.5787   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.7856    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -1.4126   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    1.0845    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.1138   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.1348   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    0.4406   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.5761    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.0416   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.4141    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -1.6847   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403    2.1449    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    2.2363   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.5559    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.3926   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    2.0620    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.8645   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -1.2060    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416    0.6515   -1.5519 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  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  3  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
582959

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.07
16 0.48
2 -0.57
20 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.68
4 -0.87
5 -0.56
6 0.34
7 0.43
8 0.45
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 9 11 12 13 14 15 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>
7

>  <PUBCHEM_CONFORMER_ID>
0008E52F00000001

>  <PUBCHEM_MMFF94_ENERGY>
34.4915

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334855000793480269
11089746 13 16988837285723311184
11401426 45 18202002144612029098
11471102 20 18201439151730092166
12236239 1 16630531721512295274
12500047 106 18410008857792464347
12507557 5 18343305898139983841
14123255 352 18186796967909400029
15375358 24 18412546491900656738
17834072 33 17703787037386808206
17834076 25 17918277553841023610
18186145 218 18342181042210809195
19489759 90 17312822680345767649
200 152 17203610376038078443
20281389 69 18261110790289150040
20645477 56 18408885140203326537
20645477 70 18059019380272180510
21709351 56 18341889744686013020
220451 1 14117524237715207388
231179 274 18408886222245019174
23402539 116 18040711485287946972
23402655 69 18202563956066826988
23559900 14 18343587305146491966
2916195 48 18114179761223801112
300161 21 18411694387816841466
3545911 37 18272092707657396011
4028521 119 18334571296781724309
4072396 5 18342728591076191042
4214541 1 18412546518044727683
42788 4 18409732872152800944
5104073 3 18335709278109720627
542803 24 17167585990166798644

>  <PUBCHEM_SHAPE_MULTIPOLES>
301.7
12.57
1.43
0.81
1.18
0.13
0.16
-3.38
0.56
-0.43
0.17
-0.69
-0.15
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.207

>  <PUBCHEM_SHAPE_VOLUME>
171.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 387-4-(1E)-3-hydroxy-1-propenyl)-2-methoxyphenol (1549095)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.1540    1.7430   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -0.5729   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.9658   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.7518    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    0.4749   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    0.5394   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.9139    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.6228   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.8494    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.8194    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.2158    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.0941    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    2.4972    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    1.3982   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -2.8787    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -2.7623    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.8016   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.2091    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    0.3966    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -0.9240    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    2.7496    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    1.9401    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    3.4245    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -1.4708   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.6600   -1.4621 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  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  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  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  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
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  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
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549095

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.29
12 0.42
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.53
24 0.45
25 0.4
3 -0.68
4 0.03
5 -0.15
6 0.08
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0017A32700000001

>  <PUBCHEM_MMFF94_ENERGY>
41.0687

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342452651900699144
12346645 44 18337953389641729947
12390115 104 18128836169612609969
12932764 1 17418078928288303518
13024252 1 12107778606144925551
13839132 238 18270965622255157814
13897977 58 18261959643087607356
14123255 52 18051132497371896945
14325111 11 18337950095749966874
14614273 12 18114734928801639679
15042514 8 18265334086960090227
15219456 202 18130230350425013286
15669948 3 18338225072525950986
15775835 57 18261956241362843104
16945 1 18409736179066972991
1741750 31 18342174410775880176
18186145 218 18196373624256486980
20510252 161 18342458123298624905
20645477 70 16702034054521945486
20671657 1 17762907567243575439
20871998 184 18270684280633956111
21501502 16 18267296539058149026
21524375 3 18196360438269135618
22485316 2 9583517612363309212
23402539 116 18341039805091901391
23557571 272 18130515209524392054
23559900 14 18200314287475331790
2748010 2 18193281780379675535
3071541 12 17836368146524052238
6333449 129 18411132515652174645

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.85
2.12
0.7
8.32
0.57
0.03
2.5
-0.21
-1.98
0.28
0.04
0.13
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.345

>  <PUBCHEM_SHAPE_VOLUME>
145.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_386-4(15)-eudesmene-1beta,5alpha-diol_11470456
 OpenBabel03282619383D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -2.0368   -0.1629   -1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -2.2734   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.7356    0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318    0.6473   -0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8968   -0.1505   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8933    0.9578    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.8340   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.0457   -0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4059   -1.5286    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.7265   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.0681   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.7495    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    0.1592    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.4385   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    1.5450    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.9062    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.8439    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    0.5776   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    1.1150    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    1.9069   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -2.8045    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.9559   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.1792   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -2.3242   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.6101    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.1689   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.0961    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -1.7438    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -0.0446    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -0.4854    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.1572    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.4707   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.2034   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    0.7512   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    1.6669   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607    1.7208    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    2.3463    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -1.0311   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858   -0.6288    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -1.8783    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -2.1195    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    3.0746    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    3.5655    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  8  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5  1  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  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  3  1  1  0  0  0
  8 11  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 14  1  0  0  0  0
 10 17  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 15  1  0  0  0  0
 13 16  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
 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
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11470456

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.28
14 0.14
17 -0.3
2 -0.68
34 0.4
4 0.14
41 0.4
42 0.15
43 0.15
5 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 13 15 16 hydrophobe
6 3 4 5 6 7 9 rings
6 3 4 8 10 11 14 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>
00AF067800000001

>  <PUBCHEM_MMFF94_ENERGY>
52.2698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334854966185991002
10608611 8 18337391638316642829
10967382 1 18411141363353356660
10980938 120 18409452500544932848
11471102 20 18410292531660126653
116883 192 17839753556069202638
12491281 212 18338811120475444984
12932764 1 17385718059162544915
13140716 1 18122619728558635072
13221675 6 18411420613595049773
13380535 21 18262528116073695499
13897977 150 18266458887296379781
14144814 61 18411983559332709569
14178342 30 18123176072646522840
14648413 74 18339082704189939250
15196674 1 18410296886751728909
15442244 35 18339929194957135985
15536298 74 18342178877299157724
15775835 57 18187932827797766796
16945 1 18339922731268719248
17844478 74 17749113292103865509
18186145 218 18040995103421676879
19422 9 18341336617354406727
20233049 118 18262519186910631300
20339313 130 18271529689069010798
20559304 39 18413108368228162256
20645477 70 18335696148732442519
20671657 1 18341613758350309186
21041028 32 18268714900546978384
21267235 1 18339092539512423438
21501502 16 18265332983147577238
21524375 3 18262517116630750027
22094290 62 18341332210506925521
221490 88 18336838570898554851
22854114 111 18340771545465770577
2334 1 17690280834288677236
23402539 116 18270955735704893310
23402655 69 18413108359891487437
23419403 2 14720065311313888130
23463225 33 18339083687621463846
23559900 14 18198635513751003092
25 1 18335143137074666876
2748010 2 17833836349539665484
3286 77 18334294266790151615
335352 9 18194122906637436527
34934 24 18341890784105164436
474 4 17677901316839014796
5104073 3 18409452466491176457
528886 8 18413390951385550034
53812653 166 18338237188517624432
63268167 104 18410301306378714600
7364860 26 18342174513786568856
74978 22 18341326764620256519
7832392 63 18342175591680896316
81228 2 17111826186293802042
9709674 26 18338806709655269431

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.22
2.39
1.01
4.26
0.62
-0.16
0.24
0.62
-1.27
-0.27
-0.14
-0.07
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
693.676

>  <PUBCHEM_SHAPE_VOLUME>
193.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 384-4-((1E)-3-Hydroxy-1-Propenyl)-2-methoxyphenol (91753526)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.3066   -1.4230   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.1105    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.9421   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    0.4508   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.6031   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.3859   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    1.7219    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.8852    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2236   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.9391    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.6592    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.5120    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -2.6900   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -1.5690   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    2.5539    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    2.9343    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.7940    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.5415    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.5238    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.1556    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -3.3971   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.6644   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -3.0670    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    2.0463    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    0.6887   -1.3572 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  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  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
 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
M  END
>  <PUBCHEM_COMPOUND_CID>
91753526

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.29
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.53
24 0.45
25 0.45
3 -0.53
4 0.03
5 -0.15
6 0.08
7 -0.15
8 0.08
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
05780C3600000001

>  <PUBCHEM_MMFF94_ENERGY>
43.4076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18340216283545792726
11471102 22 18339653359288270571
12138202 97 17823117038976568789
12524768 44 18410569552898182543
12716758 59 17968374529439402953
15219456 202 18408322185585698729
16945 1 18271803566143164216
17990270 104 18409448093950665731
18186145 218 17970617490437565173
18380122 1 18189340250110505203
19049666 15 18334856065755433089
193761 8 18054228722352818112
20201158 50 18336264630244798115
20645477 70 18271797987360371031
21061003 4 18269848664602386633
21501502 16 18127411155140012168
23526113 38 18264190466460373349
23552423 10 18266182729742415212
23559900 14 18117556233206421450
2748010 2 18410856538228282798
568465 68 18126011700117682944
576247 118 17482035208720196383
81228 2 17477487504326240400
8809292 202 18261116210005017315

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.5
2.34
0.98
1.04
0.92
0.07
0.6
0.27
-1.3
-0.03
0.72
0.15
1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.944

>  <PUBCHEM_SHAPE_VOLUME>
143.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 383-4- Terpineol (11230)
 OpenBabel03282619383D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.7166   -0.0497    1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.0036    0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1114    0.0357   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.2315   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.2911   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.2866    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    0.0432   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.1964   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.2474    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.2558   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.0060    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.1185   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -2.1629   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -1.2335   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.5548   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.1267    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.6574    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.0178   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    2.1334   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    1.2629    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    1.2360   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.1908   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.4875    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.1730   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -2.1122   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.0622    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    1.0062    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -0.4447    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.5877   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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 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  8  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  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 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>
11230

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
19 0.15
2 0.28
26 0.4
5 0.14
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 9 10 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>
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>
00002BDE00000001

>  <PUBCHEM_MMFF94_ENERGY>
18.6319

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411423908077545989
10857977 72 18334291011162613145
11062470 55 11023820661101810959
12032990 46 18335991904195733415
12423570 1 13479401803657670482
12897270 3 18409169895991784500
12932764 1 17458057140729607197
14325111 11 18411983550668921957
14993402 34 18410292540645700301
15775835 57 18272936058771740454
16945 1 18334862769835541228
193761 8 17545885288022351957
20201158 50 18202005378427393814
207724 885 18335145297326996687
20871998 184 18128824225435069455
21040471 1 18411694353272304893
21501502 16 18201148966195922910
23235685 24 18413103966139826469
23402539 116 18342446024391647797
23463225 33 18337391547811106374
23552423 10 18260550039084521862
2748010 2 18264485100800336325
369184 2 18410855464449502964
5084963 1 18271803475953839963
528886 8 18411980307804985670
7364860 26 18343021091001555878

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.81
1.49
0.81
1.08
0.02
0.17
-0.03
0.08
-0.38
-0.14
-0.13
0.01
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.361

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 382-Glycidol (11164)
 OpenBabel03282619383D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.1837    0.8047   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1912    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.0723    0.4397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5991   -0.5517    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.3719   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    0.0290    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.1880   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -0.7340    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    0.0252   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -1.4540   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    1.1558    0.1804 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 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11164

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
2
5
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
11 0.4
2 -0.68
3 -0.05
4 -0.05
5 0.38
6 0.1
7 0.1
8 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
00002B9C00000003

>  <PUBCHEM_MMFF94_ENERGY>
6.2364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9078849462767917011
20096714 4 18188493454068418292
21015797 1 10879120558709904939
24536 1 17346038853184417266
29004967 10 17275392026943540643
5460574 1 9655582906813466138
5943 1 11404118201192376947

>  <PUBCHEM_SHAPE_MULTIPOLES>
91.16
2.3
0.78
0.67
0.73
0.01
0.01
-0.01
0.02
-0.18
-0.04
0
-0.02
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
165.653

>  <PUBCHEM_SHAPE_VOLUME>
59.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_381-3beta-acetoxycholest-8-ene_22212597
 OpenBabel03282619383D

 79 82  0  0  1  0  0  0  0  0999 V2000
    6.1772   -0.0733   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    1.7204   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.6140    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5384    0.6926    0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7091   -0.1179   -0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9939   -0.8429    0.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8876    0.5390    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -0.6444    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.6520   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.7272    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.2754    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.5285    1.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8136   -1.8622   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0280   -0.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5335    1.7692    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.5495    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.1469    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.7854    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.1114   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -1.5081    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -1.1971   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.1308   -1.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1828   -0.3716   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -2.4051   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855   -0.9897   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7448   -0.3817   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9144    1.1415   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    0.7989   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1628    1.6664   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    1.5041    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.4655   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.9785   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.0431   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -2.6330   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -1.3195   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    2.7419    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    1.7329    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    1.9864   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    1.2551    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.3723    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -2.6558    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -2.2464   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.1662    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    2.1825    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    2.5352    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    2.5090    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.2131    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -0.4873    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.1348    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.2516    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -2.0131    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -2.7572   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    2.0252   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.4064   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -2.5366    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.9694    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.5531    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -1.0588   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -1.9141   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    0.5394   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.6904   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.4289   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -3.0273   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -2.9679   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -2.3294   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307   -0.8968    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -2.0643   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218   -0.8904   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7407   -0.6225   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565    1.6537   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0719    1.2151   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2449    2.7534   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1246    1.4342   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    1.2864    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1634    2.5756    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7731    0.9589    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203    0.5540    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    1.1682   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -0.5458   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  1  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  6  0  0  0
  5  3  1  1  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  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 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  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 19  1  0  0  0  0
 12 40  1  1  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 43  1  1  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 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
 17 50  1  0  0  0  0
 18 21  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 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  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 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22212597

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
13 0.14
15 0.14
2 -0.57
22 0.28
28 0.66
31 0.06
4 0.14
6 0.14
7 -0.28
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 24 hydrophobe
3 27 29 30 hydrophobe
5 14 23 25 26 27 hydrophobe
5 3 4 5 10 11 rings
6 3 4 7 8 9 13 rings
6 6 12 18 19 21 22 rings
6 6 7 8 12 15 16 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>
1

>  <PUBCHEM_CONFORMER_ID>
0152EFF500000004

>  <PUBCHEM_MMFF94_ENERGY>
83.1045

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.754

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 8070023367938875934
10165383 225 17676205784584494934
10533779 47 13407064869659373464
106641 1 9727633895851128062
10883706 142 15285358418851359273
10906281 52 18340496591067112307
11386260 185 17131542929572774457
11456790 92 13190331392391379636
11724838 91 7925911469787006089
12011746 2 18342177795020289658
12592606 108 12391513083403093701
12838862 33 17846771919594738894
13533116 47 17968085374924634907
13782708 43 11167943576551683157
14251757 52 17530684299456162189
14294032 229 18264772069616062733
15064981 113 16558742362291394525
15183329 4 18273209773781777329
15276724 80 17894905201458868277
15361156 5 18411138074046906591
15439362 3 17827364594530697732
16087824 20 18343022143638640185
16728433 281 18197216941640301993
18335252 98 17095529517579890555
21150785 3 18261112980374162181
21267235 1 18130509729884821243
221357 26 17989208144329167656
23559900 14 17916861451673615346
23576562 1 18199460155718378485
249057 3 17131831001497172023
255183 451 17343511002859524967
3004659 81 18343298189069228761
335352 9 18272928328722105941
34797466 226 15357698557181271715
350125 39 18342457019919518361
3633792 109 17346600780835337411
4017518 198 16487257677470767439
4073 2 18261951955618900539
4093350 32 16081081550334573115
4149490 64 17385725790088426218
4340502 62 12107787402285180433
59682541 35 11386371456143611165
59755656 215 18201438060892860183
6328613 192 18410856564953063413
70251023 43 16445017614554202010
9962374 69 12751227104201627852

>  <PUBCHEM_SHAPE_MULTIPOLES>
626.23
23.41
2.12
1.56
24.14
0.21
0.34
-9.53
-11.93
0.82
0.12
-1.58
-0.13
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1297.369

>  <PUBCHEM_SHAPE_VOLUME>
357.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_380-3beta-lup-20(29)-en-3-ol_649177
 OpenBabel03282619383D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.7965    0.9878    1.1982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -1.3808    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -1.9208    1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.3965   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1350   -0.4401   -0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.3934    0.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    0.6542   -1.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.5429    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.7507    0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.5914   -1.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4031    0.0467   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3130   -1.2423    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0417    0.6881   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8751   -1.6828    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -0.3942   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437    0.9712   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    0.8570   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761    0.2134   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -0.9583    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.4790   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    0.5918    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.8792    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.7501    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    0.1565   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -2.1977   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    0.5780    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    2.7818   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -1.0797   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -2.2546   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299    0.6907   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5331   -0.1907   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0397   -1.9964   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4775   -1.0260    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.3138   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0276    1.2858    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7710   -2.2569   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699   -2.2721    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707    1.3760   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    1.6449    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.5483    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.2168    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    1.0529   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -3.1261    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8900    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    2.9061    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    2.7975   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    3.6249   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -1.1260   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975   -3.2151   -0.8170 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 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  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  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  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 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
649177

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
279
338
163
240
306
212
277
106
234
289
196
110
199
218
113
84
265
335
103
31
193
319
251
62
342
247
175
183
133
276
298
346
242
235
152
317
54
181
224
85
158
291
122
188
101
205
82
140
318
3
79
249
296
259
339
227
284
288
323
197
195
297
300
326
176
174
333
117
40
164
309
267
49
344
20
57
179
160
236
225
173
180
241
1
329
311
336
253
56
43
214
87
217
155
310
108
250
231
33
9
258
324
143
331
93
151
189
38
59
269
314
226
182
261
322
270
30
207
275
320
123
245
10
129
347
109
26
308
39
340
177
58
99
246
194
304
204
7
281
170
61
316
229
280
60
192
278
312
19
190
334
118
98
131
186
127
138
75
161
307
201
132
172
67
119
305
154
77
48
90
232
50
287
315
112
168
223
337
327
157
95
237
137
159
210
257
97
330
13
208
41
96
341
295
263
230
34
83
271
211
68
8
273
222
213
100
116
290
124
27
91
46
18
274
147
303
42
187
130
216
92
16
285
239
63
302
293
325
153
268
6
233
74
121
264
141
255
11
321
105
136
292
120
198
135
21
102
88
144
171
150
166
114
69
301
206
203
134
29
142
254
89
294
256
200
76
221
149
328
215
244
32
104
162
243
345
260
51
4
313
165
28
128
17
73
191
139
343
248
178
115
238
220
252
86
184
12
80
282
71
169
72
299
78
228
272
37
45
25
53
209
81
5
286
55
332
111
70
202
219
185
266
64
52
167
22
44
23
66
107
262
146
24
125
14
94
283
35
47
145
156
15
65
36
126
148

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.34
13 0.3
14 0.3
15 0.57
16 0.24
17 0.2
18 0.09
19 0.09
2 -0.57
20 0.3
21 0.36
22 0.54
23 0.44
24 -0.15
25 -0.15
26 0.57
27 0.06
28 -0.15
29 -0.15
3 -0.57
4 -0.57
42 0.15
43 0.15
44 0.37
48 0.15
49 0.15
5 -0.66
6 -0.3
7 -0.34
8 -0.51
9 -0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_CONFORMER_ID>
0009E7D900000002

>  <PUBCHEM_MMFF94_ENERGY>
69.1105

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.774

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18272652350849885747
10533779 47 12750972065423858205
11524674 6 16773793723716260831
12082328 90 18413105035993410925
12539745 222 17989491810926239985
12592606 108 17988920094322055263
13617811 41 16443066088862564590
13668630 136 18342458106361510918
13673619 4 18131066022058984273
13885169 127 18411418380998416129
14118638 360 16081641189353635341
14251764 18 17989488533322646113
14251764 46 18409446994908510256
14347424 109 14764337271481349778
150020 25 18041000648330165571
15183329 4 18407760317721618907
15352257 5 18343301478792982191
15419008 145 12031517548757572963
15510794 2 18409165527988958546
15840311 113 18261395585259867412
15980000 95 16370443346391773477
16728433 110 17846774122728547240
17134984 74 18336546028656487226
1818759 1 17917715690625403463
18365409 1 16951138381676065283
19301679 30 16987728887797702126
20281389 69 10015588307100008691
20554085 129 13190338002304368804
20771845 140 16271642296524115094
21095086 128 18272651255833704903
21150785 3 17385725789766041623
21267235 1 17917712387626630776
21360443 126 17167868590425474194
21781051 124 17632582685873557030
21781055 127 13901643972712355001
21792934 111 11887959839241779779
21792961 116 17917709059702456169
221357 26 18261956255071067508
22956985 138 16627454056087231862
232437 2 18344147004336872719
23522609 53 17701847520282651376
23576562 1 14996865319592830175
246663 6 18131351903829973431
249057 3 16225771843875606511
3178227 256 16558747923381914026
33532 11 18343300357790518151
34797466 226 18113335336536450740
4325135 7 18040435494757678567
439807 62 18272653441750609798
44317340 157 18271801380469359040
45377200 153 18262240040650883723
4625314 4 18334294288465311613
465052 167 17989487407904025532
5385378 56 14189585108597236333
54039377 194 17988647346829679534
5470011 282 18409167735676300524
5937810 71 12974151958233603991
636775 72 8286215955213355471
9995097 26 18186526518519907115

>  <PUBCHEM_SHAPE_MULTIPOLES>
553.16
31.58
2.05
1.06
42.07
0.23
0.1
11.83
-6.55
-3.5
-0.04
-0.5
-0.1
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1180.624

>  <PUBCHEM_SHAPE_VOLUME>
309.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 379-3-Tridecene (5362711)
 OpenBabel03282619383D

 39 38  0  0  0  0  0  0  0  0999 V2000
    1.6147    0.1124    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.2340   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    0.5972    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    0.6832   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.5337    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    1.8005   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -0.0020   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    1.3007   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -1.1156    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556    0.6335    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.6311    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -1.5998   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -2.4793   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -0.3852    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.6447   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.9699    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    1.7549   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    1.3232    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    1.1312   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.1693    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -0.0565   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.2800   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.0389    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    2.5499    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    2.3138   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.4813   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.7591    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6545   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    2.1611   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -1.5974    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -1.8796   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5569   -0.7134    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    1.2172    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -1.0166    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -2.2569   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.0796   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -3.2019   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -3.0354    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.8833   -0.9182 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 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  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 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>
5362711

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
95
233
115
5
442
24
580
254
528
146
303
18
174
119
227
314
7
79
574
35
470
8
213
547
64
578
1
47
214
13
25
565
10
431
270
28
591
392
3
514
539
569
373
199
260
9
147
277
137
385
51
418
52
306
481
100
43
460
19
537
490
234
145
378
22
283
329
160
469
163
37
483
105
521
249
121
6
103
262
70
131
154
33
190
474
291
360
273
550
92
56
187
246
350
463
568
142
304

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
11 -0.29
12 0.14
33 0.15
34 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 9 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051D41700000002

>  <PUBCHEM_MMFF94_ENERGY>
-2.2014

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18260829280504353549
11046707 91 18410011061384701433
11287383 113 18411981365179577240
117890 112 9799689295081568258
12091667 2 17168430372458844696
12757275 245 18409448102820188063
13167823 11 18260265227081577146
13288520 33 18334296470245413817
13740256 8 18413108381403350872
14123260 362 10087648130173098547
1420 363 18341054034618947112
14251718 22 18113622279275268544
14251732 16 18340767143883947544
15716309 27 18335422357404361850
15880784 105 18272372022196920504
17780758 139 18060142028893522265
17834072 33 18260553338046777164
20281389 69 12319458770804549762
20621476 30 18334580152851899146
20621476 51 17844521317676581463
20645477 70 14057272048897014720
20828058 44 18342177760544558617
21709351 56 17530682091626681420
23402539 116 17095241389297859340
23559900 14 18338789121737987585
23596394 208 13335007258551632040
26918003 58 17917993858239873856
270888 7 9655040843840614299
351380 3 18186522115603396434
49783359 22 18411980260845214506
559249 180 18407758123721044439
57265010 4 17704081689913974977
57483677 66 18260828164398094394
59345605 10 18411698807237780338
7062679 117 18335423486838420254
7495541 125 18272368698631107656

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
14.29
2.03
0.79
20.57
0.8
-0.07
6.62
-1.39
-2.63
0.44
-0.6
0.03
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.311

>  <PUBCHEM_SHAPE_VOLUME>
173.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 378-3-Thujopsanone (13893399)
 OpenBabel03282619383D

 40 42  0  0  1  0  0  0  0  0999 V2000
    2.9227   -1.0379   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.3688    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7851    1.3288    0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0816    1.0483    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.1744    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6758    0.8971   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.8433    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6719   -1.7326   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.5361    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.2305   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.4759   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.6105   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -1.8978    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    2.0216    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.4673   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.7206   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.3514    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.4700    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    1.8549    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    0.9033    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -2.8135   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.2928   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -2.5703    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.4639    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    0.1370   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -0.5146    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -1.4008   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.3432   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.6008    2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -1.6912    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.9843    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    2.9037    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.3499   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.6838    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    0.7787   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.6851   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    2.4068   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    1.3925   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    1.6854   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    2.7659   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  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
  3  4  1  0  0  0  0
  3  7  1  6  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  2  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  1  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  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 11  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
 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
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13893399

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
5
3
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.45
17 0.1
18 0.1
19 0.1
2 -0.19
3 -0.19
4 -0.2
5 0.09
6 0.09
7 0.16
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_CONFORMER_ID>
00D3FF1700000002

>  <PUBCHEM_MMFF94_ENERGY>
55.543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17917994992216559509
10948715 1 18265626394007221441
11206711 2 18197218263755882524
12423570 1 10506951016477617408
12491281 212 18412832390767483345
12808571 1 18340772542024640825
13024252 1 12252444713669879401
13132413 78 17683207336837817602
13299463 15 18127124397405976132
141345 1 10053684915754366947
144361 1 18268987755450375442
14614273 12 18115570664654521356
14713566 1 17986672563067422314
14817 1 12851451518799921834
15557651 10 17971763168151574485
15775835 57 18189904110380735108
16945 1 18127685135408892601
18186145 218 18338797793202708828
18534176 82 17825668017516689634
21501502 16 18412259566742108420
22344851 341 18339346488112111306
22802520 49 18265054811042668354
2334 1 18411694396122010929
23402539 116 17972296663298303702
23419403 2 11944762104306753282
23559900 14 17773873109294569386
25 1 18118412734792857096
2748010 2 18343010086546354649
353137 74 18189321528094899821
430814 3 18268706104696620629
5084963 1 18262500521045793361
528886 8 17771620161785249131
549884 4 18338791226186910380
81228 2 17678758944335039155

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.8
2.35
1.5
1.33
0.05
-0.19
-0.72
1.31
-0.39
-0.08
-0.25
0.04
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.818

>  <PUBCHEM_SHAPE_VOLUME>
183.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 377-3-Thujene (17868)
 OpenBabel03282619383D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.4922    0.3247    0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7251    0.7629   -0.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0810    1.7041    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.8439    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.2056   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.1523   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -1.0570    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.0667    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.9850   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.0256   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.9531   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.5552    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.9274    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.5977    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.7665    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    1.1103   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -1.8173    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.8558    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.0575    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.9075    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.9500   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.9740   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -0.9351   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.9668   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -0.7700   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.1656   -1.7469 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>
17868

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
6
4
1

>  <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>
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>
000045CC00000002

>  <PUBCHEM_MMFF94_ENERGY>
24.8761

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272083915790756200
12423570 1 16305120032422496049
13024252 1 17967820431107662600
16945 1 18113345188790033225
20201158 50 18412263939040031758
20653085 51 15285651987949619102
20711985 344 18122921836400090332
21040471 1 17604137212230090571
23402539 116 18337935840410587916
23552423 10 18265064530659232286
23559900 14 18187076283377267568
2748010 2 17898291864337895937
29004967 10 18059863886653047344
369184 2 18187081763022249088
4369600 1 18336533967564854441
5084963 1 14345792759856691733
68250623 7 17699857219731188149

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.76
1.26
1.16
0.25
0.27
0.12
-0.44
0.69
0.03
-0.13
-0.26
-0.31
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.379

>  <PUBCHEM_SHAPE_VOLUME>
122.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 376-3-Pentene-2-one (637920)
 OpenBabel03282619383D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2599   -1.2752    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.5068    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -0.0635   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.2958   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.9165   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.2111   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.5861    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.3761   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.6688   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.8574    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.9418   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.3048    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.1552    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.1508   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  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
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637920

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.14
3 0.49
4 -0.29
5 0.06
6 0.14
7 0.15
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0009BBE000000001

>  <PUBCHEM_MMFF94_ENERGY>
4.578

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222934981067169859
14390081 3 18272650181606909041
20096714 4 18341894146885053160
21040471 1 18338517576782979238
23552449 11 18115294575672217026
29004967 10 18187089459482363185
5460574 1 9223236243216734497

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.57
1.01
0.6
1.44
0.17
0
-0.63
0
-0.47
0
0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
210.982

>  <PUBCHEM_SHAPE_VOLUME>
76.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 375-3-Pentanol, 2-chloro-4-methyl- (552031)
 OpenBabel03282619383D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -1.5462    0.8721    1.4224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -1.6550    0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    0.2245    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.4248   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2457    0.4432   -0.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6675    1.4970   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.7230    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.2339   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.4946    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -0.6877   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    1.3856   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2898   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    1.9183   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.2727   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.0644   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.6051    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.2260    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.5103   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    0.4387   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.1441   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.4376    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  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  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  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
  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>
552031

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.29
2 -0.68
21 0.4
4 0.28
5 0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00086C5F00000008

>  <PUBCHEM_MMFF94_ENERGY>
11.5262

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 16732707163754292036
18185500 45 18200590276839392705
20096714 4 18334574680788484332
21040471 1 18263075672985530484
23552423 10 18201162052797769638
24536 1 18200887260995646260
29004967 10 17749395806520632080
5084963 1 18341604906406946380

>  <PUBCHEM_SHAPE_MULTIPOLES>
160.64
3.33
1.38
1.07
0.21
0
0.2
-0.01
-0.25
0.27
0.09
-0.48
0.25
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.39

>  <PUBCHEM_SHAPE_VOLUME>
107.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 374-3-octanol (11527)
 OpenBabel03282619383D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.6985   -1.4471    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.8211    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.1699   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.4061   -0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1207   -0.3528    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.8947    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.6095   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    1.2707   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.0824    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.9742    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389   -1.8044   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.3382   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    1.1365    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.2818   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.5466    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -1.3145   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.7841    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    1.7216    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.5654    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    0.8181   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    1.3799   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.2245    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    0.5179    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    0.8095   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.1036    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490   -0.8541   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.2513   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 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  6  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  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11527

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <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>
00002D0700000001

>  <PUBCHEM_MMFF94_ENERGY>
1.4403

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408886243846482197
12932764 1 17676760990194949359
14325111 11 18410855460465862879
14390081 3 18409446981733548973
15775835 57 18272651280938909428
170605 34 18335700559257322778
190213 19 12319732570938303347
20606313 2 18411980273493077312
20645477 70 18342176626810680655
20711983 171 17131280060478382865
21119208 17 16343990229538693060
21293036 1 15913330220915428257
23402655 69 18201434757973533613
3248919 1 17203333286386773495
449060 50 18334579078919495373
449060 62 18413110580173418268

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.96
1.21
0.65
5.35
0.09
0
-2.07
0.22
-1.17
0.02
0.01
-0.03
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.241

>  <PUBCHEM_SHAPE_VOLUME>
118.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 373-3-O-cinnamoylhosloppone (10049125)
 OpenBabel03282619383D

 65 68  0  0  1  0  0  0  0  0999 V2000
   -2.4474   -1.2669   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    2.6158    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    2.9613   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.2040   -2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.1323    0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2142   -2.0721    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -1.6183    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0231   -0.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6629    0.7849   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.4041   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.2488    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.0960    2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -3.4353   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.3007    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -2.4824   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -0.8417    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -2.1115   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    1.5137    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -0.5852   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.6568   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    1.8019    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.3958   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    0.9604   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830    0.4447   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    0.3638    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.2966   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.4972   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180    0.6713   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.3419    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8775    1.1616   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2144    0.5072    1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1221    1.3271   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2905    0.9997    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.0956   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    0.7895   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.8211    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.5476    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    1.1375   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.6634    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0732    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.0783    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -3.4134   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -4.2656    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -3.6797   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.8766    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.3715    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.8632    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -3.5249   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -2.9275   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -1.4408   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297    2.0423   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    3.4032    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    0.8599   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -0.6480   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287    0.7420   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -0.7314    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629    0.7189    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    0.6609    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245   -0.9020    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.0607   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -0.0235    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626    1.4198   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3450    0.2574    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9603    1.7106   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2594    1.1297    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 52  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 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  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 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  6  0  0  0
  9 10  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 16  1  0  0  0  0
 11 18  2  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 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
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  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 27  2  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10049125

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.43
11 -0.14
15 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.53
20 -0.12
21 0.54
22 0.71
23 0.14
26 -0.14
27 -0.18
28 0.03
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.57
48 0.15
49 0.15
5 0.28
50 0.15
52 0.45
59 0.15
6 0.14
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
3 23 24 25 hydrophobe
3 6 13 14 hydrophobe
6 11 16 18 19 20 21 rings
6 28 29 30 31 32 33 rings
6 5 6 7 8 9 10 rings
6 5 7 11 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0099566500000001

>  <PUBCHEM_MMFF94_ENERGY>
107.9086

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894910720470282571
10165383 225 18335138691778214950
10411042 1 17834673791202270582
106641 1 13334737946890466252
10670039 82 15267348388893317355
10674148 151 17203887461748097072
11115154 58 17203894054496822136
11135609 127 16056306341559140816
11211813 128 11169903979909027584
11410812 94 14620526587933594178
11456790 92 18260537893249403224
11796584 16 14189280591157704407
12098696 120 18410853252515290157
12120059 9 13326854427060937604
12202916 173 10735880573253079620
12730499 353 18186800244832569578
13627175 23 18060146423151403329
14040221 8 14405193880422493922
14747281 78 18115322175934213700
14849402 71 18413389856702139881
15064981 194 18268160931306739767
15183329 4 15841834443745428675
15198563 99 13901922097572735010
15357212 105 17098072799523150380
15706992 2 16226057708683278470
1577012 14 18201711852278833367
15840311 113 18411421700142719933
16087824 20 18411699872443203268
18608769 82 18114181956168224211
19302320 297 18040996280686529572
19309040 13 18052260888433878612
21033648 29 18263636428527220440
21304304 249 9079112275969204408
21521721 280 18408886226740765099
21585482 111 18265331717087825741
21781055 127 17417531311389832586
22149856 69 15430598321792739157
22224240 67 17967532372727068915
22956985 138 13264332811138964976
23559900 14 18199461255462120808
23576562 1 16127508515624264545
249057 3 18342458170807398764
3092352 35 17775283859864143031
3178227 256 18259703389129124608
335352 9 18411135866691880542
3633792 109 16773801402917201790
3711267 37 18202290195242647561
397830 11 18187655734690122107
4073 2 18260268573252121195
4093350 32 17775006760768023398
4112364 45 17168435960126655222
4169191 19 18341894057571851109
4340502 62 16153423926453223011
437795 51 18333452023988054091
474113 269 14476693957999631444
5758199 1 18411136927206274659
58260988 393 15792002338389927565
5911458 16 17918281931172691673
59682541 35 16153431666237458645
6081469 158 12535629362379426530
6086070 43 17274818108403495971
6201320 221 13972862511046730356
6201320 82 17827371187543244412
9689198 14 18334297565614990153
9953998 17 17530687615724536139

>  <PUBCHEM_SHAPE_MULTIPOLES>
655.65
26.96
2.57
1.36
37.52
1.18
0.15
-17.89
0.63
-2.45
0.06
1.14
0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1416.589

>  <PUBCHEM_SHAPE_VOLUME>
355.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 372-3-O-benzoylhosloppone (10477133)
 OpenBabel03282619383D

 61 64  0  0  1  0  0  0  0  0999 V2000
   -3.3037   -0.7377   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    2.5734    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    2.6914    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.8429   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.0466    0.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1557   -1.7821    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -1.4760    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.6241   -0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0105    0.9934   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    0.7515   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.2034    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.1288    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -2.0190    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -3.0869   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.4182   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.9617   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -2.1800   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    1.4145    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -0.8370   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.3514   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    1.5737    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    0.2308   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    0.5210   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.4649   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393    0.0180   -1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011   -0.2000    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.7237   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945   -0.5853    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750    1.9420    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991   -0.3670    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893    0.8967    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -0.6747   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.0167   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    2.0026    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.8850    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.5596   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -0.7038    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.0499    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    0.1963    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -2.6861    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.0967    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -2.4870    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -3.0620   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -3.9804   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -3.2229   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.4271   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.0506   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -1.7467   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    1.5795   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    3.3037    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.2200   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -1.0615   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    0.5233   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774   -0.0022    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564    0.1463    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -1.2866    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    2.5461   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -1.5816    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342    2.9261    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -1.1815    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6274    1.0665    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 50  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 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  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 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  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 18  2  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 40  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
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  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
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10477133

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
11 -0.14
15 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.53
20 -0.12
21 0.54
22 0.63
23 0.14
24 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.57
46 0.15
47 0.15
48 0.15
5 0.28
50 0.45
57 0.15
58 0.15
59 0.15
6 0.14
60 0.15
61 0.15
7 -0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
3 23 25 26 hydrophobe
3 6 13 14 hydrophobe
6 11 16 18 19 20 21 rings
6 24 27 28 29 30 31 rings
6 5 6 7 8 9 10 rings
6 5 7 11 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
009FDE4D00000001

>  <PUBCHEM_MMFF94_ENERGY>
103.7834

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603871104356370427
10050765 1 18123750022211551560
10165383 225 18408042905253062447
10369192 42 18409166593731692183
10411042 1 17763465011297830686
106641 1 13118006617228043046
10670039 82 15123513567713611361
11135926 11 18338784646503352326
11456790 92 18335976481358512512
11497681 19 18199460138829068871
11578080 2 17558253586907071344
11796584 16 13758066415894789437
11828422 8 16555633161681542536
12202916 173 10592042445048873428
12236239 1 17703788116019665879
12730499 353 18334296448338327154
12788726 201 17275108275976905755
12838862 33 18269537421592280648
13914758 101 15554457270740780162
13947920 75 15985108500835747787
14020679 6 17458909348378032313
14790565 3 18341333288897450001
14849402 71 18410015459495107177
14856354 85 18343021121346129575
14933364 13 18409731751335368977
15183329 4 18273209785822920341
15357212 105 17170417348821106612
15927050 60 18410008858030724763
16090146 7 16558478564113047567
18608769 82 18260831514261588563
19611394 137 17897178012484212979
20715895 44 18412823603781094056
21033648 29 18264763436889072688
21315764 119 16272212976579489804
22224240 67 13695589961891738456
22393880 68 18340761663352827006
23559900 14 18200304554815467648
24771293 8 17915438675744740272
249057 3 18341895212390481108
2838139 119 18411129260103842405
3009799 131 16702299070577406954
3178227 256 18408889524768876122
335352 9 18411981382301125550
350125 39 18411980226427752673
4073 2 18115029722176990923
4093350 32 17417813907421118118
4098825 35 18411982477037991275
4258327 124 16806471226125135108
4340502 62 16732703822364961187
437815 12 10592040259089613835
5104073 3 18261381303918478338
5385378 56 18335698300379474922
563151 248 15791448240263935274
59755656 215 18411138017990584228
59755656 520 17168139065790492642
6086070 43 17203323464013040803

>  <PUBCHEM_SHAPE_MULTIPOLES>
614.49
20.17
2.52
1.24
7.71
0.59
0.02
-9.35
-0.47
-0.17
0
0.28
0.02
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1335.466

>  <PUBCHEM_SHAPE_VOLUME>
331.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 371-3-O-benzoylhinokiol (101635422)
 OpenBabel03282619383D

 64 67  0  0  1  0  0  0  0  0999 V2000
   -3.1626   -0.1062    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    2.6500    0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    1.7073   -1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.1690   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1305   -0.1062    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0544   -1.3847   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.0044   -0.1545 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3101    1.2069    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.4657   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    1.0108    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    0.1083    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -2.2109   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.5346    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.1823   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -2.2061    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.9080   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    1.2949    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -0.7020   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    0.4851   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    1.4828    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.8125   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.6652   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643    0.5902   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.6293   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -0.3623    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248    1.4255   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -0.4552    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    1.2153   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100   -0.6654    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0706    0.1699    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.7526   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.4040   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.6606   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    1.9468    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -3.2529   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -2.8725    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.7077    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    1.9793    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -2.2071   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -3.0464   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.6815    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.2363    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.4523    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -2.2253   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -3.2179   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.7188   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -2.5204    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.6417    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -3.1190    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    2.0851    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -1.4908   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    1.6504   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    3.2238    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -0.3527   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    0.8577   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417    1.3710   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -0.3334    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541   -0.1444    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -1.3849   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    2.2453   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -1.1299    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262    1.8655   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4164   -1.4793    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1242    0.0062    0.4101 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 20  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  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 10  1  0  0  0  0
  7 32  1  6  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 12  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 16  1  0  0  0  0
 11 17  2  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 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
 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 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  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
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101635422

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
11 -0.14
12 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.14
2 -0.53
20 0.08
21 0.63
22 0.14
23 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
5 0.14
50 0.15
51 0.15
53 0.45
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
3 22 24 25 hydrophobe
3 6 14 15 hydrophobe
6 11 16 17 18 19 20 rings
6 23 26 27 28 29 30 rings
6 4 5 6 7 8 10 rings
6 4 5 9 11 12 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
060ED55E00000001

>  <PUBCHEM_MMFF94_ENERGY>
107.2001

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113617889649848163
10165383 225 18410856555392457694
10299344 5 15123791777602904221
10319688 140 17559966411338702574
10411042 1 17838057005840025006
106641 1 13695874739708874997
10670039 82 17917993833092835585
10835480 77 18263358102336855981
11408170 108 16486703442813370790
11578080 2 16914795184402154632
11607047 141 16662602148439536505
11796584 16 12535339121274550205
12236239 1 14707208795655888737
12730499 353 18411419496740392851
12788726 201 16845014507278677019
12838862 33 18201141205617176544
13540713 4 17273118335898241690
14068700 675 13326856634341662107
14933364 13 18410856551725296085
15119646 104 14979967938654652548
15131766 46 17170694443352928444
15183329 4 16917067750556782149
15188451 53 11887680563557141732
15301273 46 14345789414320014730
15849732 13 18260268559791706341
15927050 60 18334571369528170003
15961568 22 18113899325924894165
16728300 4 10446829888718648724
18335252 114 18342733022870789972
18335252 98 18333737914318154955
18608769 82 18411136974414043691
19611394 137 17823431551168969857
2026 5 15839886014983981564
21033648 29 18267575991985978264
21521721 280 18343022190460598787
21792961 116 18340496586471490642
221357 26 17846501413817010632
22224240 67 14706928453543229232
22393880 68 18130500942397700990
23522609 53 16988020361432275249
23559900 14 17917705864462858496
23576562 1 18198613514606493589
249057 3 18202002157671270644
255183 451 17344080559195145734
27425 322 17313675957488515018
335352 9 18272091604742136708
335507 130 18335143120559306311
3545911 37 18411419518198969732
4073 2 18114465659821830211
4258327 124 17459489881895863028
4325135 7 17530684312288160293
4340502 62 17458341923126925171
437795 51 18271803562154256337
5758199 1 16515686641370235449
58260988 393 16298378020700535845
59755656 215 18411139125538199924
59755656 520 17676482873888355130
6086070 43 16917062321782099427
6669772 16 18130792222252557815

>  <PUBCHEM_SHAPE_MULTIPOLES>
599.78
21.43
2.16
1.32
13.41
0.58
0.07
-8.68
-4.69
-0.73
-0.12
-0.67
0
1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1289.361

>  <PUBCHEM_SHAPE_VOLUME>
329.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 370-3-Nonyn-2-ol (536232)
 OpenBabel03282619383D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -3.8824   -0.0285    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    0.1144   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.3310    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -0.5216    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.9797   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -1.7470   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0722   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.5807   -0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6575    0.3299   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.9493    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.4200   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -0.6382   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    1.0299    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    2.0787    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    0.2082    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -0.8136    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    2.3063   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    2.8797    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.4850   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -2.5110   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   -2.1844    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -0.6945   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.8788    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -2.6129    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -2.4147   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    0.8052   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  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  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  6  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>
536232

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
26 0.4
5 0.2
7 -0.2
8 0.48
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00082EA80000000D

>  <PUBCHEM_MMFF94_ENERGY>
-0.9286

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10303809899806158218
12006461 19 18412544327289796154
12932764 1 17023447751096650949
14251710 61 18410578349250031358
14390081 3 9727368938791194829
20201158 50 18410572885714040174
20281407 28 18411138034927899024
20281475 54 18410295834600915908
20645477 70 18263914591931210343
20711983 138 18413388743793433089
20711985 344 17750780074158957733
20711985 365 18409448046833165245
20871998 22 18411979152870544992
22485316 2 18410289224720087300
22959321 94 18262510408319186378
328317 168 9222938253869257331
4416823 128 18411982425630031534
449060 23 18408036303940919946

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.97
2.09
0.72
0.81
0.18
-0.01
4.4
-0.36
0.49
0
0.07
0
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.68

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 369-3-methylundecanol (11041471)
 OpenBabel03282619383D

 39 38  0  0  1  0  0  0  0  0999 V2000
    4.9023   -1.8267   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    0.5882   -0.2424 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7720    1.1836   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    0.1626   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.8331    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -0.1339   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.5537    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.5205    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    1.7146   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -0.4885   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -1.2316    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958    0.1180    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9267   -0.8862   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.1851   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    1.9941   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.6382    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.6194    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.3222   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    1.6418   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    1.2983    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.5616   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -0.9690    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.1751    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.3349    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.9331    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    1.3573   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    2.1037    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    2.5463   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    1.3709   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -1.3197    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -0.9154   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -2.0232    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -0.5280    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.9359   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.5583    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -1.6992    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938   -0.3986    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229   -1.3212   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -2.2545   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  6  0  0  0
  3  4  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 17  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  8  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 10  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 12  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
 11 33  1  0  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
 13 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11041471

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
337
629
443
408
766
54
2
275
825
8
37
90
875
34
995
108
146
980
29
582
1001
206
878
785
49
20
929
389
26
896
372
458
424
99
724
751
790
13
897
6
382
7
465
1012
406
856
14
885
184
163
522
25
846
390
105
496
893
125
394
932
63
280
128
735
217
3
610
423
56
160
187
350
951
409
11
736
139
117
756
51
380
384
456
899
127
791
506
619
215
445
497
338
938
85
38
88
238
232
354
729
48
830
193
940
549
777
40
94
973
96
919
266
31
376
299
218
28
627
811
467
345
348
249
581
612
241
789
755
796
778
1008
261
991
413
287
442
494
479
585
339
214
752
140
151
227

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
11 0.28
39 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 9 hydrophobe

>  <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>
00A87ABF00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.3296

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17988932197107333289
11858739 19 18411697664882046263
13167823 11 18410290328600580843
13533116 47 18343865515383263226
14123238 8 18202003257103763981
1420 363 17530686520159703041
14251718 22 10809349936358010113
14455015 7 18187089446829537555
17834072 33 18410572907563026777
17834072 8 17748828514044304555
17834076 25 16415203398889062645
17844677 252 18114183016877791381
20621476 38 18341895160613918903
20621476 8 17968090886269274517
20645477 70 18408040698030151758
21150785 3 16008757917580270959
21354914 88 18411136918019994322
220451 1 18202005473248613359
23402539 116 18273490179174728237
23557571 272 16515962562959552839
23590187 198 18343301462018917967
29717793 49 18410853244188904861
42788 4 18407759253244897121
465052 167 18412830183222988678
522135 26 18407478873363514684
5374978 207 17418372502135081448
57483677 66 18408039641489380387
6025842 7 18408608093575424572

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
16.33
1.47
0.72
18.9
0.12
0.01
5.72
0.03
-2.42
-0.11
-0.39
0.11
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.928

>  <PUBCHEM_SHAPE_VOLUME>
170.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 368-3-methyldodecane (28469)
 OpenBabel03282619383D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -4.2418   -0.4543    0.2204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9316    0.2111   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.3863    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    0.3646   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.3332    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.3954   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    0.3211   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.3226    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -1.9112   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    0.3526   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    1.7614    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.3689    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.3701   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -0.4608    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.2025   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    1.2660    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.3981    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -1.4284   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.3931    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    0.4234   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.3769    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -1.3675   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.4240    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.4546   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    0.3148   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823   -0.1994    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -0.3790    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -1.3554   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -2.3860   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.9747   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -2.5027    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.3692    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    0.4640   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    1.8153    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879    2.3871   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190    2.1948    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -1.3688   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -0.5094    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    0.4988   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    1.3602    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590   -0.1907    0.0197 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  9  1  0  0  0  0
  1 14  1  1  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  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  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  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  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 10  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
  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  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
M  END
>  <PUBCHEM_COMPOUND_CID>
28469

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
17
337
8
519
72
102
5
318
281
133
492
121
277
362
26
517
124
25
258
59
163
395
193
9
457
187
179
320
32
47
360
3
464
48
4
293
56
449
120
516
24
115
186
292
6
205
23
76
249
354
41
86
171
111
172
305
105
196
288
502
384
42
447
332
10
88
84
424
142
44
152
71
190
65
77
36
178
466
161
369
414
148
232
22
52
505
474
200
468
351
330
404

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 13 hydrophobe
1 9 hydrophobe

>  <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>
00006F3500000001

>  <PUBCHEM_MMFF94_ENERGY>
1.8607

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17489871557456683273
12091667 2 18410013251754725475
13288520 33 18412262878774057223
13533116 47 17095793344831062904
13964095 4 18342740697908353788
14123238 8 17458060473967191642
1420 363 17203615904151735070
14251718 22 18408322207371921018
14251731 8 18202282511102204875
14251764 18 18260265244335383843
14251764 46 16225767419626632161
15048467 5 18335421244491205145
15242439 84 17846776317023922219
17093844 174 18411696599772316049
17834072 33 18336547209207360868
17834072 8 17703788115608352241
17834076 25 17676206870488274496
19489759 90 17775284954732253665
20281389 69 18186517687640164317
20621476 66 18261396615883121701
20621476 8 18187082802325194004
20645477 70 16486700151839195391
21130983 4 17530688719230658708
220451 1 17894628149960718946
23402539 116 18410007749711604927
23521765 1 18341894095134299620
23536379 177 18409166602047228594
23559900 14 18201151130727454672
300161 21 18260823787335887235
42788 4 18410011043930434712
4463277 17 18409449193905651884
57583515 80 18130790048750243448
8209 1 18409729565096554716

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
18.81
1.24
0.68
18.29
0.12
0
-2.58
0.85
-2.42
0.01
-0.01
0.01
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.383

>  <PUBCHEM_SHAPE_VOLUME>
176.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 367-3-Methylbutyl 3,4,5-trihydroxybenzoate (75596)
 OpenBabel03282619383D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.3605   -0.0603    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    1.9853   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -2.6744   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    1.8583    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -0.8383    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -0.6757    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -0.9117    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.2635   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.3847   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4679    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    0.4359   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.8938   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    1.3731    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.9136   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -1.3446   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.9421    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -0.4168    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -1.5960    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -1.1400    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.8077   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    1.1647    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.4627   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.3909   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    0.5963   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -1.1483   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    1.4389    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    0.5301    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    0.3042    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.4324    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.6441   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -3.1649   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382    1.3859    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -1.8071    0.2123 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 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  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
  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
  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 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75596

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.09
12 0.63
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
2 -0.57
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe
6 11 13 14 15 16 17 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>
14

>  <PUBCHEM_CONFORMER_ID>
0001274C00000001

>  <PUBCHEM_MMFF94_ENERGY>
37.643

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410857680906614782
10912923 1 17822012012827127336
11045977 3 18060695096364669624
11046707 91 18335136501049351668
11128504 68 17530975687597018278
12236239 1 17822015294171533646
124424 183 17418371385248379529
12507560 40 18059569226316993040
12616971 3 17313101939361881542
13167823 11 18333450937255956562
13288520 33 18410577288329461527
13675066 3 17917990590354992508
13760787 5 16877944932397066806
14341114 176 18130791166032792248
15042514 8 18268433615314291335
15196674 1 18338516335585416666
15375358 24 18060700559373101014
17804303 29 18341896289862854233
17834072 33 18333735749511933628
17844677 252 18202007620880350800
1813 80 17385448687498575134
19141452 34 18410292492994903903
200 152 14562530665499179756
20281475 54 18261387828659303590
21267235 1 18336557083047316259
22485316 2 18335698321869498850
2297311 6 18201168684749436028
23175994 123 17060623304114427272
23366157 5 17825670216630402244
23402539 116 18273207608928356413
23557571 272 18342185419151729892
23559900 14 18342448296282024520
23622692 118 18127403673586570863
23622692 88 18335144176636198045
2838139 119 14260797109990600403
335352 9 18409730677946700463
34797466 226 17774733064473009596
351380 3 17749106669602009258
4214541 1 18412262826648802784
5104073 3 18337676411548870672
559249 180 18260824856614010315
573450 72 18335414664864831098
5924683 9 17917137420539650087
77779 3 18341893004835046768
90127 26 17060622179418609848

>  <PUBCHEM_SHAPE_MULTIPOLES>
320.51
12.02
1.82
0.86
12.56
0.3
-0.01
1.58
-1.91
-2.1
0.12
1
-0.1
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.961

>  <PUBCHEM_SHAPE_VOLUME>
185.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 366-3-Methylbut-2-en-1-yl 3,4,5-trihydroxybenzoate (86075393)
 OpenBabel03282619383D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.3956    0.3675   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    1.4559    0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -2.7961   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.3085    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    2.4913   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    0.5970   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.7955   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.3493    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.9004   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -0.5022    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    0.7094    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.4355   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.6831    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -0.2201   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.2775   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -1.6825   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    0.2752    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -1.4082   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.4350    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.5214   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5368    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.8672   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -1.3505   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -2.3866    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.2280   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.3760    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.6618    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.1273    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    2.3982    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -3.1481   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -2.2690    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  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
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86075393

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.28
11 0.08
12 0.08
13 0.08
14 -0.29
15 0.63
16 0.14
17 0.14
18 0.15
19 0.15
2 -0.53
22 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.53
5 -0.57
6 0.09
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
0521680100000001

>  <PUBCHEM_MMFF94_ENERGY>
36.2573

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333448763533142763
10465860 250 18060138734590523288
11045977 3 18060413617256430952
12555020 224 18409157823313826743
13167823 11 18260268555733946410
13551218 46 18410859832452998011
13675066 3 18202562882641501180
13690532 89 18408888464202162525
13862211 1 18340207513935237543
14251731 8 18260829263382247036
15042514 8 18336552711361452771
15196674 1 18410014346960687030
15375358 24 17988927747331037782
15537594 2 17894915075440897450
15880784 105 16773789308120601894
17804303 29 18412830200239320781
17859628 97 18261112941646038803
1813 80 17458063759812365516
18186145 218 13334740158645961396
19141452 34 18411982451030583254
20281475 54 18335423533877468868
21065198 57 18343580763673683168
21267235 1 18336275599348893155
22485316 2 18409729573670801460
22646028 1 18186239528752213332
22959321 94 18334007281686703280
2297311 6 18270973358319478524
23366157 5 17899135189741407612
23402539 116 18272082769382914477
23559900 14 18342175570928986612
26918003 58 18060135415007778992
3004659 81 18113622283559439844
335352 9 18410014308506799109
351380 3 17749388140331257874
4214541 1 18410857650809610524
5104073 3 18340214088801999313
5281201 14 11602820164911955226
559249 180 18261671480588613730
573450 72 18335135401664318072
5924683 9 17845643875871838791
67856867 119 18189055464310836156

>  <PUBCHEM_SHAPE_MULTIPOLES>
320.51
11.51
2.15
0.77
11.31
0.48
-0.13
3.79
-2.06
-1.27
0.1
0.75
-0.06
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
663.21

>  <PUBCHEM_SHAPE_VOLUME>
183.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 365-3-Methyl-4-phenyl-1H-pyrrole (15164561)
 OpenBabel03282619383D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.8685   -1.1866    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.2380    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.7831   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.1441    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -1.4457    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.1681   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.2408   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -0.0978    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.1000   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -0.0073    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.0095   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    0.0369   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.4663    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    0.5694   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -1.8873    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    2.8016   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    2.5384   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    2.5394    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.1304    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.1345   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.0291    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.0251   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    0.1076   -0.0004 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 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  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 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15164561

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.27
19 0.15
2 -0.05
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.18
4 0.05
5 -0.3
6 -0.3
7 0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
5 1 2 3 5 6 rings
6 4 8 9 10 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>
00E7649100000001

>  <PUBCHEM_MMFF94_ENERGY>
24.5011

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413107238904990430
10465860 250 17531793676750216232
10857977 72 16588025753323808749
11031198 65 18261681453750341860
124424 183 17603852391431684344
12932764 1 17676203584954545691
13538477 17 17418087758698710407
14144814 61 18131632270356955587
14993402 34 17988925565392738276
15219456 202 17894351111352772460
15775835 57 17632301193632483353
16945 1 18410575084847760198
17357990 137 17416712239318767705
17844478 74 17822017497094325373
18175812 5 17821732766558765079
19049666 15 17677320594178774125
20201158 50 18040715844300067746
20279233 1 17676204671454670891
20645464 45 17530958124742573521
20645476 183 17775285006050283055
20715346 28 17676772066878442121
21639500 275 18339634671790983668
2748010 2 18049169061957201548
3248919 1 17704355476371873839
369184 2 18410576188907556411
5084963 1 18060411413326193615
63268167 104 18342736342690332784
77492 1 17775849016501897187
8030462 33 17632577179651318067

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.17
1.37
1.11
0.79
0.52
0
-0.11
0
-1.36
0
0.97
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
526.034

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_364_CID_6420230
 OpenBabel03282619383D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.7855   -0.2154    1.3147 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    2.0398    0.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -1.6199    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    0.2441    2.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.7121   -0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0209    1.4549   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.3862    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.2840    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.1908   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.3397   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -0.8348   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.5736   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131   -2.1576   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.3399   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.3398    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -1.4873   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -0.8076    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.7211   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    1.4403    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.4766    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    0.9340    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -0.9427   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.4000   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    3.0204   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    2.9624   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    1.7356   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448   -0.1793   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -2.5613   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -2.8571   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.1766   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    1.0399    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1978   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.9900    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -2.6142   -0.4554 H   0  0  0  0  0  0  0  0  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
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  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 20  1  0  0  0  0
  7 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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  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 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6420230

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.09
10 0.14
11 -0.29
12 0.1
13 -0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.2
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
5 0.24
6 -0.28
7 0.24
8 -0.04
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 rings
6 12 14 15 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>
0061F70600000003

>  <PUBCHEM_MMFF94_ENERGY>
31.6371

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14057004940015969198
10764073 3 16821687066831432737
10968037 57 18130795499137991622
11127187 94 17312831476011470065
11615756 256 9439103374141543866
12186901 62 15285365028705762529
12363563 72 18333734615297598124
12553582 1 18263666042263350930
12596599 1 17845666849577921782
12824470 246 18060137647968935539
12892183 10 16486977280119130058
13296908 3 18269272374986796468
13583140 156 16343695500234592928
14178342 30 17417544505306994286
14341114 328 14907887332313859714
15163728 17 14202778076221810511
15375462 189 16988271096663026061
16752209 62 17603857858635174704
16945 1 17531250513104875072
17834072 14 18411130351120571846
18186145 218 16081378465766347668
19141452 34 18341896247446015797
19862831 5 15864069875366796144
19868273 293 14996284716869758224
200 152 17989200451842117838
20645476 183 14707201128411577441
20645477 70 18335415837274955636
21069387 34 18411420639169609733
22079108 93 9583518737650113229
22182313 1 16662341825934476409
22907989 373 17023485061144995607
231179 274 11458420202865419974
23402539 116 17822280254382046733
23526113 38 17823410681543472421
23557571 272 17894621561571025516
23559900 14 17312822697926901032
27216 239 9150301230193804148
2748010 2 17387137678776709529
3082319 5 15647068048980452104
3286 77 18060413659515176241
33382 64 18055353802263960919
392239 28 16198996553738100074
4028521 119 12251898183440007487
56616090 284 17530961402061115827
76465 3 18337099095283050442
81228 2 17967250866831571165
90316 7 14333401246911465985
9709674 26 18333447664243009092
9882013 296 13901907833980653043

>  <PUBCHEM_SHAPE_MULTIPOLES>
366.39
8.27
2.22
1.7
1.89
0.12
0.5
-5.83
-0.97
-0.33
-0.79
-0.95
0.18
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
739.906

>  <PUBCHEM_SHAPE_VOLUME>
215.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 363-3-Methyl-2-phenylindole (258555)
 OpenBabel03282619383D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.4567    1.1608   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    0.0328   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.5751   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.8198   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    0.1063   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -2.4790    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.6311   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -0.3939    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.1420    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.1406   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.2120    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    0.2107   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.2464    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    2.1092   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.8107   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -3.1252    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -2.6356    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -2.2747   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    2.7133   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    1.5974   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.1155    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    0.1130   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911    0.2397    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    0.2372   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    0.3009    0.0012 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 17  1  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  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  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 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
258555

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
2 -0.18
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 0.15
3 -0.2
5 -0.15
6 0.05
7 -0.15
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
5 1 2 3 4 5 rings
6 4 5 7 9 10 11 rings
6 6 12 13 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>
0003F1FB00000001

>  <PUBCHEM_MMFF94_ENERGY>
38.4441

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408324375850273132
11471102 20 18410292506359866620
11543360 7 15841269354349843048
11578080 2 17270843248951303881
11615757 297 18342738515985820169
12119455 92 18260261962458130163
12236239 1 17775566429624542025
13140716 1 18266174110196590146
13581323 91 15140680284832121931
13583140 156 16444167855074097588
13760787 5 18413108351180161900
13862211 1 18339075978910022134
14251717 144 18413105035286184702
14289901 80 16226053288054310184
14911166 2 18411423908383572798
15219456 202 17967532350639997223
15309172 13 18408888446853592155
15375358 24 17895191082797268997
15653759 3 17095243622490812529
15848702 151 17774448153063403102
16945 1 18410573977173459234
18175812 5 17676490557462904487
18186145 218 18413673512999406284
19026448 4 17095523985060301090
19026448 5 17131833157549622702
19422 9 17703790305999436327
19784866 240 14835300757614175958
200 152 18272082795484683045
20279233 1 17748829609498068955
204376 136 18408606997593989666
20645477 70 18336259046566118006
21033648 29 18114448028960104244
22854114 59 18333734623866414105
23184049 59 18408888438427070908
23402539 116 17418372480459842928
23402655 69 18272366460188131901
23557571 272 16805606906922442087
23559900 14 16515962558659388386
25 1 18410571781891439038
2748010 2 18195252345977320686
474 4 17772456031336337016
5104073 3 18338231686928198258
602551 16 16226058837136181064
633830 44 18201732725133784245
69090 78 18410571816319898530
77492 1 17703789202308749091
81228 2 17686047705715839307
8272917 22 18269840813744891879

>  <PUBCHEM_SHAPE_MULTIPOLES>
324.29
8.65
1.55
0.98
1.38
0.68
0
-1.81
0
-1.27
0
1.17
-0.06
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
723.755

>  <PUBCHEM_SHAPE_VOLUME>
174.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_362_3-Methyl-2-furoic acid_CID_78127
 OpenBabel03282619383D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.3946    1.4228    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    1.1954   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.0770    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.7629   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.1585    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.0167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2323   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    0.0045    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.3923   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -2.5756    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -2.7152   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -2.5754   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    2.2381    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    1.0542   -0.0010 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  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  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 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>
78127

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.15
14 0.15
15 0.5
2 -0.65
3 -0.57
4 -0.18
5 0.05
6 -0.15
7 0.18
8 -0.01
9 0.81

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
5 1 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>
0001312F00000001

>  <PUBCHEM_MMFF94_ENERGY>
7.0022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266458891691664709
18185500 45 18049161360622079382
21040471 1 18410856542465273088
23552423 10 18260550060490740998
2748010 2 18409449154886761125
29004967 10 18190748728521072337
369184 2 18413384332608825337
5084963 1 18130219337854189249

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.8
1.88
0.58
1.04
0.7
0
-0.42
0
-0.36
0
-0.05
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.468

>  <PUBCHEM_SHAPE_VOLUME>
97.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 361-3-Methyl-1H-pyrazole-5-carboxylic acid (9822)
 OpenBabel03282619383D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1831   -1.4359    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.7803    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.1153    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.3210    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.2021   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -0.9072   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    0.0818   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -0.6373    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.1158   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -1.9826   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.9239    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.2655    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -0.2637   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -1.7296   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -1.5450    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  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
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9822

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.15
11 0.27
15 0.5
2 -0.57
3 0.3
4 -0.71
5 -0.33
6 -0.15
7 0.2
8 0.18
9 0.81

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
3 1 2 9 anion
5 3 4 5 6 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000265E00000001

>  <PUBCHEM_MMFF94_ENERGY>
6.4379

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339070592355745417
12897270 3 18409732884768645020
12932764 1 17418085533683974817
14325111 11 18410855447533403745
21040471 1 18410855438869635620
23552423 10 18188776041552577806
29004967 10 18335144231953574395
369184 2 18412260614598032139
5084963 1 18341612564407494746
5460574 1 9223238441997299491

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.52
3.99
1.26
0.57
0.51
0.03
0
-0.67
0
-0.23
0
0.05
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
339.461

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 360-3-Methoxy Quercetin (5280681)
 OpenBabel03282619383D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.3920    1.0035    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.4987    0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.6756    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -2.7212    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    3.0600   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.5913   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    1.0221    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -0.3917    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -0.1335    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.8530    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.3904    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.1691    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -1.6015    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -0.4842   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    2.0154   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    0.2394   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    0.6798   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    1.9273   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.3851    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.5255   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.6712    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.7415    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.9872   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.9883   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.0833   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    0.6093   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.3341    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    0.8386    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.4111    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -2.2669   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -3.2915   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -3.8755   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    2.8143   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.1208   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    0.7030   -0.3573 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 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280681

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.09
12 0.03
13 0.47
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
33 0.45
34 0.45
35 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 0.09
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <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>
162

>  <PUBCHEM_CONFORMER_ID>
005093A900000001

>  <PUBCHEM_MMFF94_ENERGY>
77.8876

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268969017320408376
10411042 1 17761210316723433331
10498660 4 18412263904517185305
10615611 76 17386587836899822428
10646746 165 18413102866417312672
10670039 82 18333737901127168468
11963148 33 18263919016012581627
12107183 9 17900525797187915898
12236239 1 17676481779056212080
12390115 104 18270974444809437649
12403259 415 18131066073724939024
12403814 3 17312814970869038957
12788726 201 17462580720841057010
12916748 109 18337394936824879690
13140716 1 18048599519424406987
13540713 4 18265344906725935579
15042514 8 18121500416984606899
15196674 1 18410290276871140795
1601671 61 18333732399205691396
16752209 62 18337669836154250434
16945 1 18410571829674168971
17980427 23 17894916247465816045
18186145 218 17918278657642292160
20645477 70 16702032963294277556
20691752 17 17313670326069192627
21033648 29 17988065794850835576
21065201 7 18342174509650032586
21279426 13 18271249305378094430
22122407 14 15936408944523997165
22149856 69 18047495348512138753
22182313 1 18268452207668455711
22393880 68 18202005391191002710
23366157 5 17898007936666581226
23402539 116 18341323474765121652
23557571 272 18272651294108946816
23559900 14 18272657835955717588
2748010 2 18265619784500841871
2916195 48 18201429324866486104
3298306 158 18202285775647154598
469060 322 18265071257152953569
474 4 17748828488200387899
495365 180 17774143596747716522
5104073 3 18191873323602012849
5265222 85 18196941183617256294
56616090 163 18339370655914048199
59755656 215 18340488842698086806
633830 44 17988916773547684548
7364860 26 18055911000586129962
77492 1 17603578677698208880
7808743 9 18335702762612994928
9981440 41 18334296465713577131

>  <PUBCHEM_SHAPE_MULTIPOLES>
432.24
10.56
2.7
1.09
3.85
1.29
0.11
-6.09
0.77
-2.72
0.28
1.66
-0.12
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
963.633

>  <PUBCHEM_SHAPE_VOLUME>
229.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 359-3-isothiazolecarboxamide (581839)
 OpenBabel03282619383D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2193    0.9055   -0.0054 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.1167   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    1.1540   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    1.1527    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.0356    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -1.1861    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -0.0682    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8057    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.2159    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -1.4245    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.0415    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    1.1865   -0.0028 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  7  2  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
581839

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.18
10 0.15
11 0.37
12 0.37
2 -0.57
3 -0.51
4 -0.8
5 0.2
6 -0.15
7 0.72
8 -0.11
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 3 5 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>
0008E0CF00000001

>  <PUBCHEM_MMFF94_ENERGY>
8.35

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338795735907839487
14325111 11 18410856598758881280
14390081 3 18342736338321570928
18185500 45 18338516322473349714
20096714 4 18411419531268507424
21040471 1 18338799039033024068
23552423 10 18261396628593742390
24536 1 18338499889975772515
29004967 10 18409451379700880514
5084963 1 18200317743984488408

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.65
3.29
1.4
0.6
0.5
0.02
0
0.2
0.01
-0.08
0
-0.07
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
302.601

>  <PUBCHEM_SHAPE_VOLUME>
92.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_358-3-hydroxy-3-(4,3-methoxyhydroxyphenyl)propionic_acid(24871597)
 OpenBabel03282619383D

 27 27  0  0  1  0  0  0  0  0999 V2000
    1.5719    0.2521    2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.5066   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.0537   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.1380   -1.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.0505   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.2963    1.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3106   -0.4934    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.6480    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    0.6076    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.7786    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.4236   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -1.9627   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.8616   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1360   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    2.7849    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -1.2602    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.7501    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    1.6575    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.5838    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -2.6465    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -2.9693   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.3620    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -2.0055   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    3.5292   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    3.0241   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    2.8738    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.7948   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 15 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>
24871597

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 -0.15
11 0.08
12 -0.15
13 0.08
14 0.66
15 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.4
23 0.45
27 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.42
7 -0.14
8 0.06
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
017B82AD00000006

>  <PUBCHEM_MMFF94_ENERGY>
42.556

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340476825168336013
12524768 44 17911789490497333963
12716758 59 18272090452767806531
13299463 15 17988372536893034686
13538477 17 17895740924052028603
13898156 1 17968079941663819770
14817 1 8646502781864716002
15775835 57 16878220982429364278
16945 1 18338505439327025595
17134986 127 18047756996616427237
17357990 137 17895474722284645952
17834072 14 17631448956900833222
19765921 60 16952811928445695200
19786989 88 16341990286612215154
19837323 101 18189074077891371114
20511035 2 17979335474920835651
20539784 86 15575851486421607920
20645476 183 17604418704134131939
20653085 51 18043273304314895582
22096605 113 15792002424347301455
22802520 49 18130512958993177094
228727 97 17968660535411458057
23557571 272 18272085037083435640
23559900 14 17916301629353684154
23598291 2 17751062618750901698
2748010 2 18200857505683817763
353137 74 17968662751440633125
430814 3 17677065550573201904
77492 1 17749378269768242418
81228 2 18342730867002409737
9981440 41 17103135041489198164

>  <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.82
2.13
1.54
0.25
0.79
0.38
0.7
-1.92
-1.8
-0.18
1.64
0.14
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.424

>  <PUBCHEM_SHAPE_VOLUME>
159.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 357-3-hexenyl-2-methylbutanoate (6165108)
 OpenBabel03282619383D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -0.2963   -0.6431   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -1.1124    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.9550   -0.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5542    0.9688   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.0497    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.3814    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.0922   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -1.8915    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -2.0456   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.9639    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -0.0930   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    0.9808   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    2.2687    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    1.1253   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.9542   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    0.8131    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.9031    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    3.0373    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    2.0513    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -1.1059   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121    0.0051   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.0232   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.9255    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -2.7096   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -2.0276   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -3.0186   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -0.9127    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.1371   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    1.1619   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    0.6497    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    3.0429    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    2.1210    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    2.6425   -0.7471 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  6  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 14  1  6  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 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  9  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 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6165108

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
3 0.06
6 0.66
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
005E127400000002

>  <PUBCHEM_MMFF94_ENERGY>
5.511

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339082704411673628
12162725 195 18267866086213004378
13618510 140 18410860966798773516
13897977 150 18409169904624118352
14123255 352 18262799696226737964
14250199 8 18269278962870464702
14251710 61 10735881685696503348
14251717 144 18411412904102581324
17802600 8 18335697192240462956
17834072 32 18191873533860841548
17959699 21 18118112585857961365
18186145 218 18129679564087810890
192875 21 18266164059614408288
19766037 51 12103564246620901412
20449540 30 18341901813480700689
20621476 13 18408598188906872396
20671657 1 18265335015099884702
20767249 462 18187367649078104924
21524375 3 18408322177302128550
21639500 275 18337096878789541876
22096605 113 18410853239693600702
22926399 37 18411416207127526229
22959321 54 18410292484473742336
23380061 50 17821732719182314627
23557571 272 18266193874971941598
328317 168 18336539494997789020
351380 180 18412258433213705108
43658 37 18340759442348040276
6333272 397 18408885139776234042
8050 44 18335420145111322844

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.83
2.39
0.95
1.08
0.34
-0.05
3.27
-2.1
1.42
0.39
-0.68
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.226

>  <PUBCHEM_SHAPE_VOLUME>
161

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_356-3-hexenyl-1-O-beta-D-glucopyranoside_5318046
 OpenBabel03282619383D

 40 40  0  0  1  0  0  0  0  0999 V2000
    1.3415   -0.9905    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.4297    0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.9503    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    0.9781   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    2.2403   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -3.0513   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    1.7525   -0.1506 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1079    0.6685    0.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6787    1.3457    0.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636   -0.7027   -0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3752   -0.0727   -0.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5769   -1.8170    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.7409   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -2.0855    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -1.1557   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -0.3699    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    0.5514   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    1.9290   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.9844   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.6587    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.4334    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.7310   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -0.1119   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.8788    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.6801   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    3.1740    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.9819   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    2.1766   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -2.4729    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -1.8043   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -3.1118    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.0425    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -3.1598    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -1.1474   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -0.3709    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    0.1335   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486    0.6327    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    2.5893   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.8771   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    2.3872    0.5886 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 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  1  0  0  0
  7 19  1  0  0  0  0
  8 10  1  6  0  0  0
  8 20  1  0  0  0  0
  9  7  1  6  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  6  0  0  0
 11  9  1  1  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  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
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  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>
5318046

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
14 0.14
15 -0.29
16 -0.29
17 0.14
2 -0.56
26 0.4
27 0.4
28 0.4
3 -0.68
33 0.4
34 0.15
35 0.15
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
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
6 1 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
0051259E00000001

>  <PUBCHEM_MMFF94_ENERGY>
33.2126

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

>  <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18114754836318207544
1100329 8 16678652638550648531
116883 192 18269843003835301982
13675066 3 18114187453831942715
14178342 30 17907844446982488530
14790565 3 17976263757382254988
15042514 8 17760925139526650362
15196674 1 18410012118268351165
15256400 18 18410292467752938997
15442244 35 18412266108051114363
1601671 61 18410013268892513628
18186145 218 17748819735347598067
20645477 70 18343305859485687334
20832881 197 18116153268441989210
21065198 57 18409168848463246099
21065199 12 18263368152106595915
21279426 13 18192711142497773317
21421861 104 17895743007596295298
21452121 103 18341322388259663376
21478907 32 17906453221302899818
22289505 5 18411700963358939852
23402655 69 18341613745639487221
23559900 14 18342737407947749842
34934 24 18340483460687378638
351380 180 18410853257743602637
4214541 1 18410856590385185595
5104073 3 18408886265453428763
5207 123 18057611953674933422
543358 83 18411705382785348178
6430166 295 18409728474222308265
6443956 14 18338521820232364534
7832392 63 18268145533991460119
8272917 22 18412549829311993366

>  <PUBCHEM_SHAPE_MULTIPOLES>
335.22
10.34
3.04
0.67
10.74
0.15
-0.01
1.09
-0.12
-1.59
0
0.08
0.03
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.85

>  <PUBCHEM_SHAPE_VOLUME>
198.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 355-3-Heptafluorobutyroxydodecane (534407)
 OpenBabel03282619383D

 50 49  0  0  1  0  0  0  0  0999 V2000
    3.4209   -0.0693   -1.8810 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.8711   -0.3066 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.5329   -1.6198 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    1.2608   -1.0650 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    2.8767    1.0916 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    1.6245    1.5934 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    3.4781    0.4812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.4866   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.6349    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.7403    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -1.3049    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -2.0825    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -0.8932   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -2.5426    0.5424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5380   -0.4214    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -0.0419   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -3.8149   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077    0.4603    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    0.9088   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -4.3039   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -0.5982    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.4518   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246    1.3855   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    1.6701   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    2.4141    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.9417   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.6088   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.4613    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.1247    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.8659    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -1.1931    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.0885   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.7427   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -2.7882    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -1.2153    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    0.4429    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    0.7380   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -0.9100   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -4.6180    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -3.6353   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -0.3360    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    1.2993    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    0.0782   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5381    1.7197   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -4.5165   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -3.5575   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -5.2230   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255    2.2361    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551    1.7017   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6751    0.5856    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  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  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  1  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  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
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534407

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
14 0.28
2 -0.34
21 0.66
22 0.74
24 0.68
25 1.02
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.43
9 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 20 hydrophobe
1 23 hydrophobe
1 9 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
0008278700000001

>  <PUBCHEM_MMFF94_ENERGY>
9.0045

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905888072226496402
10638233 991 18272091566367324441
10675989 125 18342175592040301233
12769317 202 18409446998908370955
12778500 126 16370998590203030785
13533116 47 18339923723954765053
13878862 14 18261936476577267231
13944108 23 18261680293914616989
14931854 50 18270697423133603085
15183329 4 17561366172088829217
15322687 12 18410854386966626057
17810953 82 18334292093657901993
18335252 114 18412259502623846671
20157964 124 18409449159909923439
20715895 44 18411412947263004289
21304303 282 17412439696464147750
21344244 78 17974265660933181051
22289505 5 18336549317714959087
23559900 14 18340204099183413219
255183 451 17913213057434941839
3060560 45 18342182193531407702
397830 11 17968393303638584587
44317340 157 18412826885616597827
44555599 121 18127695929864962169
495365 180 18341326803053396851
513532 50 17989207023295432118
5312510 48 18410292519661740393
59521099 67 18129654189204924289

>  <PUBCHEM_SHAPE_MULTIPOLES>
451.83
16.6
4.36
1.28
59.21
1.52
-0.06
-8.5
-3.4
-7.34
-0.3
-1.13
-0.21
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
884.448

>  <PUBCHEM_SHAPE_VOLUME>
270.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 354-3-Fluoro-p-anidine (581110)
 OpenBabel03282619383D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.7017    2.3273   -0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.0769    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -0.3784   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.0337    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.2628    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.1131    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.2949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.9985    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -1.4094   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -1.1366   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.2260   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.8996    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.3975   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -1.2924   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    0.4527   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7206    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.7198   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -0.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
581110

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.28
11 0.15
12 0.15
13 0.15
14 0.4
15 0.4
2 -0.36
3 -0.9
4 0.08
5 0.1
6 0.19
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0008DDF600000003

>  <PUBCHEM_MMFF94_ENERGY>
40.5901

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615961848120427
10857977 72 18411690006644205683
11206711 2 18336548213913392300
12032990 46 18410863186827568526
12423570 1 11256785373609968976
12897270 3 18410853231061351246
14128692 85 18199749305179141207
16945 1 18410575063320241158
18185500 45 18412260679001604975
193761 8 17834113048185851239
21040471 1 17978511162968765476
23402655 69 18195508330618821709
23552423 10 18044665191588999662
241688 4 18411417336397885681
2748010 2 18122907796120201750
29004967 10 18409169930425460331
5084963 1 18273216382913571642

>  <PUBCHEM_SHAPE_MULTIPOLES>
187.67
3.71
1.77
0.59
0.52
0.7
0
-1.26
0
0.19
0
0
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.095

>  <PUBCHEM_SHAPE_VOLUME>
107.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 353-3-Ethylhexane (12096)
 OpenBabel03282619383D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.4494    0.3218   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.5929    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -1.1733   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.9953    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    0.0724   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -2.0615    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.8987   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.3536    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.8255   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.6761    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.1570    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.5655   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -1.2788   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.0597    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.5764    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -1.0093   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.5405   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.7560    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -3.0970    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -2.0513    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    1.5067    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.2643   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.1295   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    1.4288    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.0242   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.1339    1.2313 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  0  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  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 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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12096

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
5 1 2 3 4 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>
00002F4000000001

>  <PUBCHEM_MMFF94_ENERGY>
2.3792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113617906196851053
12932764 1 17846205649452353493
14325111 11 18341049721860079628
14390081 3 18060418027876854225
170605 34 18273217508110620085
20645477 70 18340762625541390175
20653091 64 18196093235500385426
21040471 1 18267018534710055292
23235685 24 18409447024409038765
23552333 60 18130227043199578827
23552423 10 18265336105794295789
23552449 11 18192424182573733091
29004967 10 18259990349079810897
5084963 1 18272369819016132904
528862 383 18187631471786890226

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
4.3
1.62
0.81
2.49
1.05
-0.01
-1.68
0.11
-0.94
0.26
-0.03
0.1
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.885

>  <PUBCHEM_SHAPE_VOLUME>
111

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 352-3-Ethyl-5-[(phenylamino)methylene]-2-thioxo-4-thiazolidinone (170221)
 OpenBabel03282619383D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.5248    1.7359    0.1571 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    2.2089    0.1300 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -2.0884   -0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.2110   -0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    0.7920    0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -1.0435   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.7524   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.1397   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.1730    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -1.5974    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.1317   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.3751    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -0.0327    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.3729   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -0.4473    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -0.0416   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -0.4516    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -1.8425   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -0.4361   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -0.7958    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -2.2305    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -2.2021    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.1838   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -2.5686   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.0319    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.6912   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -0.7665    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -0.0449   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -0.7743    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  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 17  2  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
 17 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
170221

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.24
11 0.38
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.38
23 0.06
24 0.45
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
4 -0.47
5 -0.63
6 0.3
7 0.19
8 0.12
9 0.58

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
000298ED00000001

>  <PUBCHEM_MMFF94_ENERGY>
39.8453

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17703793643225922473
11471102 20 18412545431291654500
11615757 297 18202847656084627265
11796584 16 17022901195001965098
12236239 1 17704356580763907677
12403259 415 17967812743153295165
12616971 3 18060135440366093725
13760787 5 18273215304745073869
13862211 1 18340485548553479862
13911852 28 18048308943507656082
13955234 65 18411696626027715568
14386348 63 17967819353556154995
14573314 32 17312819359792624870
15242439 84 17748543723653203285
15375358 24 18040434416974055801
15788980 27 18342736299756367149
15961568 22 16515972583187190796
17834072 33 17846216691475486125
17844677 252 18335424551785042717
18222031 100 18271242721388284830
19050596 39 17703792518023508243
19489759 90 16515398582361555981
200 152 18272649039482925953
20279233 1 17894916239271155931
20369508 70 18260543399539738602
204376 136 18340207508758737070
20645477 70 18410011022724753598
21065201 7 16877657968098945017
21267235 1 18343028761475802838
22646028 1 17918274255596283973
23402539 116 18272650108782109121
23557571 272 17095804317739300519
23559900 14 17385723590705778344
25147074 1 18129083693400002694
26918003 58 18410858746353175931
29717793 49 17704072863286949709
33824 294 18409166619301087090
34797466 226 16588036730885697319
3545911 37 18336269045655989444
42630746 31 18342457067369841348
465052 167 18335985281752107210
5104073 3 18410577257996179033
5281201 14 18040436594100897901
542803 24 17274827965031342105
7495541 125 18040720264285515478

>  <PUBCHEM_SHAPE_MULTIPOLES>
341.72
12.68
1.77
1.04
5.65
0.15
-0.09
-1.33
-0.82
-3.41
-0.08
1.05
-0.11
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
695.523

>  <PUBCHEM_SHAPE_VOLUME>
200.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 351-3-ethyl-2,4-dimethyl-pentane (14040)
 OpenBabel03282619383D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.0225    0.2887   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -0.4483   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -0.6010   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.6430    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -0.9110    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.6323   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.0718    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.1397   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.5930    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.5438   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.2562   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -1.4912   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.4966    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    2.1667   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0226    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.8936    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.1915    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.4523   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -2.0290   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -1.3223   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.2834    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.9329    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -1.4190    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -0.5564   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.5720   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.9367    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    2.2477    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    2.7090   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    3.5819    0.4244 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  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  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  9  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
  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
14040

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 9 hydrophobe
3 2 5 6 hydrophobe
3 3 7 8 hydrophobe
4 1 2 3 4 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>
000036D800000001

>  <PUBCHEM_MMFF94_ENERGY>
19.8972

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.802

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9331172988695967213
137420 1 15166400004693880924
20653091 64 18337672013739352585
20711978 78 18124900064113961603
20711985 344 17907304247454697854
21040471 1 17548411969737748788
21922407 69 17629783411095137579
21930827 45 17264120667238583994
23211744 41 17757556626329231217
23552333 60 17168712899285668690
23552449 11 18336813286525907167
241688 4 17910114611954667777
29004967 10 18342459231263277199
4369600 1 18335419006734044674
5084963 1 17332246905722212025
54338 74 18118957001601708680

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.63
2.25
1.2
1.25
1.69
-0.18
-0.72
0.24
-1.12
0.01
-0.11
-0.56
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
329.836

>  <PUBCHEM_SHAPE_VOLUME>
123.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 350-3-ethoxy-3,7-dimethyl-1,6-octadiene (175211)
 OpenBabel03282619383D

 35 34  0  0  1  0  0  0  0  0999 V2000
    1.8946    0.8843    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.3309    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2106    0.0037    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.6821   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.7154    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -1.3341   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    1.0292    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.6668   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.2682   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -2.6602   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    1.9427   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.6740    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -1.1104   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.9099    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.6842    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    0.0635   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.6154   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.1592    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.4241    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.2138    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -0.9400   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    2.0110    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    0.3525    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -0.0694   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -3.2769   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -3.1545    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    1.8101   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.3234   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    2.7197    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.0108    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347    0.6598   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    1.6849    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -1.1311   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.4767   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -1.8336   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  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 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
175211

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.3
12 0.14
13 0.14
2 0.42
21 0.15
22 0.15
25 0.15
26 0.15
4 0.14
6 -0.29
7 -0.29
8 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
3 9 12 13 hydrophobe

>  <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>
0002AC6B0000000C

>  <PUBCHEM_MMFF94_ENERGY>
28.8073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18272091599529583195
12616999 72 18343584036148469315
12932764 1 17459472143818047469
13380535 76 18334859445784146186
13760787 19 18060702793035481325
14252887 29 18187660076342778561
14415576 193 18408889524922207572
170605 34 18259705601243042688
18186145 218 17458911423063338077
18511873 20 10663829588963591165
19786989 88 18334849502781660863
20231682 184 17968100858402555500
20279233 1 16588029004798902273
20281475 54 18201431459628326887
20388580 30 17416139273955325774
20645477 70 18339638920125484783
20671657 53 17910970036671130686
20708731 107 18200032833245164814
21499 59 18336829796359185172
21524375 3 18188209922414549452
2255824 54 18267869384595374630
23402539 116 18187076278217273164
23402655 69 18411138017674449757
23557571 272 15140956232370604261
3060560 45 18341614832477424428
3248919 1 18269540672808482217
366044 4 18338238271229126228
449060 50 18408609158516434117
449060 62 18186521033530392660
4990 188 17275111655984454380
58051976 378 18342736308198517925
581208 293 18343011164994816951
7364860 26 18339925909528811070
8030462 33 17417524722867016161
81539 233 18186802495748334470

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.82
1.99
1.09
6.65
0.93
0.38
-3.13
-0.82
-1.83
-0.63
-0.61
0.22
-0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
489.665

>  <PUBCHEM_SHAPE_VOLUME>
164.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 349_CID_5365051
 OpenBabel03282619383D

 60 59  0  0  0  0  0  0  0  0999 V2000
    1.3534   -0.0619    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.0826    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.1176   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.3257    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    0.8421   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    2.6646    1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.2731   -3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    2.6606    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -0.0742   -2.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    2.6687    3.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    1.1943   -3.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    3.9350    3.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    1.3082   -5.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    5.2504    3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.1068   -5.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    5.3603    2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.0725   -5.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    0.0604   -7.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823    0.0161   -7.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460    1.2921   -7.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.9733   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2408    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -0.0170    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -0.7937    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.4539   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    1.9502   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    1.1424    3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    1.4261    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    1.7728   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.5965   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    3.4226    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    3.0153    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -0.3708   -4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.2332   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    3.5299    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.8016    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.9526   -3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -0.0574   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    2.5439    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    1.7958    3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    1.2353   -3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    2.0806   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    3.8602    4.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    3.9748    4.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    2.2176   -5.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    1.4581   -5.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    6.0822    3.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    5.3781    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    0.2659   -6.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -0.8144   -5.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    5.2657    3.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    6.3324    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    4.5879    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -0.2842   -5.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    0.2581   -8.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.8521   -7.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -0.0988   -6.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340    1.4039   -8.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9400    1.2781   -7.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    2.1754   -7.0996 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 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  2  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  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>
5365051

>  <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-3-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-eicosene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-icos-3-ene

>  <PUBCHEM_IUPAC_NAME>
(E)-icos-3-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-icos-3-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-eicos-3-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/h5,7H,3-4,6,8-20H2,1-2H3/b7-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
AKTLQTMAOYZJGI-FNORWQNLSA-N

>  <PUBCHEM_XLOGP3_AA>
10.1

>  <PUBCHEM_EXACT_MASS>
280.313001276

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC=CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC/C=C/CC

>  <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 348-3-Dodecanol (139108)
 OpenBabel03282619383D

 39 38  0  0  1  0  0  0  0  0999 V2000
    4.1907    1.3392   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.5171   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.3036    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.2117    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.4390   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.6029   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    0.3978    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    0.1189    0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8270   -0.3079   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -0.7286   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578    0.4975    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.0336    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444   -0.2396   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.4885    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.7149   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.5192    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.2668   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    1.1622   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.4608    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.3914    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.6751   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.5500    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.8531   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    1.3473   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.6481    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    0.3859    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -1.2783    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.5172   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -1.6586    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -1.0092   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    1.4699   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.6915    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -0.7086    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    0.2662    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.8593   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    1.1162   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918   -1.2043    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2123    0.3524    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199   -0.4205   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  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  1  0  0  0
  9 11  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 13  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 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>
139108

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
49
493
490
546
197
105
387
358
178
271
401
98
23
282
502
511
17
433
181
171
414
179
345
48
47
33
29
393
9
210
313
116
24
236
443
70
430
439
196
26
278
477
134
7
235
58
469
68
123
415
64
509
71
452
3
93
573
491
60
442
553
6
13
137
496
389
252
244
459
607
87
524
5
322
19
609
188
315
130
22
72
403
52
308
483
416
145
62
250
383
31
467
506
529
299
576
412
151
466
187
277
410
361
276
371
486

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 13 hydrophobe

>  <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>
00021F6400000001

>  <PUBCHEM_MMFF94_ENERGY>
0.5217

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18260829294296103507
13533116 47 16805592634572018488
1420 363 17530687601921833691
14251764 18 18343302565282070688
14251764 46 18411699885675530691
17834072 33 18272650181791187517
17834076 25 18131632283621587659
20281389 69 18411135835868032145
20621476 8 18339927017804336341
20645477 70 18200879457246454238
20767249 213 17704070702780970003
22224240 67 16805322214762077514
23035841 295 18410855465040522043
23402539 116 18060413630067310919
23521765 1 18341894090934355851
33684 2 18412261727284803059
42788 4 18409730660271030117
54446538 1 18410294704908855721
8209 1 18410855460128161798

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
19.93
0.87
0.65
9.1
0.08
0
-0.01
-0.82
-0.42
0.06
-0.07
0.02
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.097

>  <PUBCHEM_SHAPE_VOLUME>
170.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 347-3-Deoxyhexitol (560035)
 OpenBabel03282619383D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.5311    0.2883    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.3739   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.2451   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.5657   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.5338   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.1855    0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7686    0.5884   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -0.0162   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1360    0.4836    0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8518   -0.7406    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.9376    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.2516    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.6571   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.2625   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.3830   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.9408    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.8128    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -0.3334    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -0.9217    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.5705    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    1.2313    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    1.7644   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    2.1633   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    0.3907   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -0.9503   -1.3185 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  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  1  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
560035

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
11 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <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>
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>
00088BA300000001

>  <PUBCHEM_MMFF94_ENERGY>
21.0265

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.771

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15051726482857172608
11062470 55 18059855017825253368
11769659 78 18412821382914120142
12897270 3 17749105621112933139
12932741 1 17846201285596594041
12932764 1 18409455794726852601
14128692 85 18413392055165673842
14325111 11 18334016103111783244
15310529 11 18270684280469938397
15775835 57 17313387777276356625
20201158 50 17917713457041897423
20279233 1 16774080656905047695
20281407 28 18060136526945541506
20711985 327 14908177551733066248
21061003 4 16559033787430125130
21119208 17 18334295336036327285
21293036 1 15285646516250999914
22485316 2 18410290273077287838
23402539 116 17385722470389246878
23552423 10 18260828215404925875
29004967 10 16415484843584503594
3248919 1 17418102004888979221
528716 315 17967820461225421515
8030462 33 16877930638318709305
93112 12 18408039602386230061
9939556 21 18408043996079842445

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.03
5.88
1.25
0.96
1.86
0.02
0.27
-1.16
-1.09
-0.63
-0.22
-0.04
-0.06
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.105

>  <PUBCHEM_SHAPE_VOLUME>
123.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 346-3-Deoxy-D-mannoic lactone (541561)
 OpenBabel03282619383D

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.2573    1.1038   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -2.4188    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.3801    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    1.4890    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.9709   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.3113   -0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0645   -0.0174    0.1889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9671   -1.4314   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.3097    0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5078    0.2783   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.0266   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.3484   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.0733    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -2.4040    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.3829   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.4027    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.4221   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -0.5196    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -3.2270   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.2924    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.3578    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  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
  5 11  2  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  1  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  0  0  0  0
  9 16  1  1  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
541561

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.28
11 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
6 1 6 7 8 9 11 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>
0008437900000003

>  <PUBCHEM_MMFF94_ENERGY>
19.8949

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.605

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8518250243589613791
15775835 57 18271530900323446544
161256 15 18340784640694442703
16945 1 18408608088499683271
193761 8 18194402190927663687
19973954 147 18194403290513170457
20871998 184 17840877587533610526
21040471 1 18411137987530161108
21501502 16 18266179418343624929
23552423 10 18116442439946911047
2748010 2 18265337200910599805
5084963 1 18201727275041812026
54338 74 17762036036774663066

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.03
3.52
2.08
0.67
0.57
0.4
0.01
-1.12
-0.41
0.18
0.09
-0.02
0.03
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.944

>  <PUBCHEM_SHAPE_VOLUME>
115.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 345-3-deoxy-d-mannoic acid (5289313)
 OpenBabel03282619383D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -1.5308   -2.0328    0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.7423    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.0556   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.3303   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    0.6982    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    0.1185   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9932   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5581   -0.8049    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.3010   -0.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3848    0.2502   -0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1499    0.0992   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    0.3469    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -1.3190   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.5852    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -1.7765    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.1011   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.2445   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.2568   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -0.6136    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.7519    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    1.5514    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    0.6928   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    1.1546   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    0.7484    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  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 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  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 13  1  6  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  6  0  0  0
 10 12  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5289313

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.34
11 0.28
12 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <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 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 12 anion

>  <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>
0050B56100000001

>  <PUBCHEM_MMFF94_ENERGY>
16.583

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.902

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18202562912300408999
12162725 195 17346883338418249376
12251169 10 14851895754714619965
124424 183 18131355189775347466
12500047 106 18409163333598526982
12897270 3 16558746823553794645
12932764 1 17774448316493680054
15310529 11 15769779009506455365
15775835 57 18187082845116637161
17834069 15 14707199985944741741
18186145 218 18130788928101525641
18511873 20 17748542636852507980
200 152 14764629702755854557
20201158 50 17346601867541216556
21028194 46 18411421691668861807
21119208 17 16343699915603670421
22096605 113 16558457686545325768
22485316 2 9943805577788782117
23380061 50 18342449395888260064
23402539 116 17917982867508084765
305870 269 17970341525613504091
3248919 1 18059870475301710428
57812782 119 17203608190174044124
59915604 170 17489860544844135641

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
5.99
1.23
1.15
0.35
0.53
-0.01
-2.25
0.21
-0.97
-0.15
0.53
-0.18
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.196

>  <PUBCHEM_SHAPE_VOLUME>
129.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 344-3-demethyl-3-ethylthiocolchicine (634734)
 OpenBabel03282619383D

 57 59  0  0  1  0  0  0  0  0999 V2000
    5.6428    2.1896   -0.1566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    1.7118    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    0.4345   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.6638    1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    0.0705    1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -4.7073    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.4082    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -1.9958   -0.6746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4477   -2.0151   -2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -0.7594   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.7020   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.0961   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    0.5383   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.5506   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    1.1246    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.1206   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.8041    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.7756   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    0.4740   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.0935    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.2781    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.7330    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    2.1388   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    1.5347   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.8812    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272    1.0441   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.8794    2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    0.8074    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    1.5530   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761    1.3606   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -2.7938   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -2.2190   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -2.8665   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.0274   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.0301   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -1.6968    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.6196   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.7905    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.6414   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    3.0629   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -4.9209    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -3.5958    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -3.2448    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.8826   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    0.2985   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.4978    3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.4394    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.0875    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.1570    3.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864    0.8747    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -0.2335    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    2.2881   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2073    0.7341   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    2.0175   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.6642   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    0.2746   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    1.6345   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  6  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 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
634734

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.12
25 0.06
26 0.28
27 0.28
28 0.28
3 -0.36
30 0.23
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.57
6 -0.57
7 -0.73
8 0.44

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 13 15 16 19 20 rings
7 11 14 17 18 21 23 24 rings
7 8 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
0009AF6E00000001

>  <PUBCHEM_MMFF94_ENERGY>
126.4001

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.774

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18341326708806884557
10670039 82 17489312962432061200
11370993 70 18260825995218180675
11421498 54 18059288765137083401
12236239 1 18201712964058281980
12293681 160 17988640826135881512
12592029 89 18262786381168328101
12788726 201 17981030127171608086
13135754 10 17974592474106627206
13583140 156 17241046621145333640
13911987 19 18334861627432704845
13965767 371 17342393881923422001
14787075 74 18270954773590164095
15131766 46 16807587325455516956
15219462 58 17901415324023621345
17138139 8 17842810447787684951
17492 54 17989483030894728213
17980427 23 16298392400335159551
19319366 153 18271508832876990599
20511986 3 17844511237794343405
20691752 17 18268166282878377172
21033648 29 16443347623716668104
21756936 100 18271816769510896696
229495 10 17977354197943202061
244849 19 17607259666840760217
3759504 43 18336260262157459340
394222 165 18270393867724521523
4058900 60 18262243226571727924
4340502 62 18335416851325087551
469060 322 16663450168309860030
474 4 18412823564656994078
5104073 3 18119516894725741696
59755656 215 17489871522680720772
59755656 520 18339095868660268730
70251023 43 17770786706555532631
9981440 41 17631722898578486938

>  <PUBCHEM_SHAPE_MULTIPOLES>
586.91
10.73
3.72
2.3
0.54
6.21
-0.66
-10.71
2.4
0.28
-0.87
-1.45
-0.04
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1232.397

>  <PUBCHEM_SHAPE_VOLUME>
332.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 343-3-Decyn-2-ol (536504)
 OpenBabel03282619383D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -4.0430    0.6966   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -0.6046    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.1465   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -1.7438   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    1.0096    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.2138    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    1.4859   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -1.1540    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.7922    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2241   -0.2814    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    2.1598    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.9387    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    0.2524    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.9935   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    0.1627   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.4173   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -2.5952   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    0.7004    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    1.8543    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -2.5670    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -3.0707   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    0.6767   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    2.3102    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271    1.8399   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    0.6882    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    2.9527    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    2.3173   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    2.2787    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.1501   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  1  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>
536504

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 -0.2
29 0.4
6 0.2
8 -0.2
9 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
00082FB800000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.9342

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18411984619925998035
122479 349 18334297599705852690
13618510 140 18410856533885992009
14123255 352 18335138730554421652
14123255 52 18409166614884631554
14123260 362 18335712675518567212
14251710 61 10087641511391203116
15501527 24 18272638061804915805
15775835 57 18334857225269957042
1741750 31 18410857689601596354
17834072 32 18337676411802174868
17834072 8 18343029878752713062
19782 4 17968367966645011525
20281475 54 9006764406551024883
20645477 56 18199478834140822954
20671657 1 18192997019347178110
20767249 271 18412260653611615904
20767249 462 18407760339428466060
20871998 22 9294995856418472654
21499 59 18411131416388765703
21524375 3 18412538791082518730
22485316 2 9079107856395382090
22959321 54 18410572851570326345
23403322 49 10087650281661771368
23500284 214 18409175423588418274
23557571 272 18128547143798374343
23590187 32 18410016550247631548
27216 239 18260837050073441841
328317 168 18409722972110791461
59345606 38 18335699455303112669
6430166 295 18411135853559058554
8050 44 18190739735229020949
8199 26 18410577292619368352

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.41
2.34
0.75
5.07
0.17
0.04
-6.58
0.97
-0.45
-0.07
-0.12
-0.03
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.087

>  <PUBCHEM_SHAPE_VOLUME>
139.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 342-3-Cyclopentylpropanoic acid, but-3-yn-2yl estera (530608)
 OpenBabel03282619383D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -2.1257   -0.8760    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.2678    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.0878    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -0.6904   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.9263    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.8245   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    0.2080   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    0.5343    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.5028    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    0.0982    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.4573    0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000   -1.6562    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.5976   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.4628   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.8661    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.0183   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -1.6593   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    1.2286    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.8306   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -0.6627   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.8310   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -0.2998    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    0.9104   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.3442   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.9964    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -1.3059    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.9299   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.0813    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.0974   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -1.3807    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -2.4409    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    2.2304   -2.1137 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 10  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 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  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 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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  1  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  3  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
530608

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
172
255
46
210
89
333
303
17
261
25
312
3
263
148
100
355
84
363
164
327
218
209
370
12
275
375
234
248
63
11
201
145
305
2
235
93
334
193
309
110
6
349
130
118
359
341
171
24
336
192
51
244
184
323
356
111
257
7
215
152
20
176
345
158
21
32
366
40
289
143
270
293
48
350
260
79
286
245
317
163
240
274
114
154
14
4
81
132
358
314
124
189
144
332
42
253
188
362
27
328
254
72
198
364
10
266
185
135
37
138
339
61
213
354
308
272
227
298
324
220
123
43
237
278
31
36
169
371
243
137
295
68
264
340
343
22
8
302
104
181
346
140
121
39
66
367
125
182
26
5
199
122
288
97
224
74
267
103
80
280
86
351
247
30
9
205
214
322
107
207
62
273
87
159
153
139
379
77
105
316
348
41
102
191
70
369
76
78
291
16
287
259
173
112
117
177
342
28
219
230
196
337
55
299
133
315
129
284
34
98
187
307
271
216
290
29
233
128
49
53
47
38
277
180
18
325
69
106
292
310
13
311
136
251
94
142
225
127
108
186
242
73
372
373
329
134
151
44
60
269
23
344
319
330
33
15
115
71
95
65
276
352
294
223
59
361
91
335
374
146
300
157
56
197
283
238
19
85
194
183
331
168
116
229
166
141
353
161
67
347
178
376
206
45
318
246
52
222
35
368
285
160
306
83
250
304
101
241
155
149
360
156
165
202
232
301
109
88
162
147
150
174
365
50
258
131
96
221
175
167
252
249
203
54
279
357
296
119
380
190
228
239
99
262
281
64
58
82
212
57
378
282
113
170
268
256
204
377
338
265
297
211
321
90
195
208
200
75
92
320
120
236
326
217
226
231
179
313
126

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.66
11 0.48
13 -0.2
14 -0.18
2 -0.57
32 0.18
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 7 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>
000818B000000001

>  <PUBCHEM_MMFF94_ENERGY>
17.2644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18186243939609799515
10912923 1 15863787313715893528
11287383 113 18340487863081286418
114248 4 18412828010069497138
13167823 11 14764626417222002292
13760787 5 16773797012853918240
14123238 8 16271927116957984432
14123260 362 16805609122904221789
14251718 22 18335706082801510694
18186145 218 18410293609776143409
19026448 5 16660636345617438147
19489759 90 17894344488555250683
1986462 14 18335140895149107087
200 152 16989124240413633592
20279233 1 18412832395357901866
20281475 54 16702297983686897663
20300324 65 17603303769631593805
20325693 3 18114183025831183439
20645477 56 18113898218018061805
20645477 70 17988933249532823262
20828058 44 12031789171157492053
20871999 31 18261105288551776583
22485316 2 18411135831615015866
22646028 1 15769773546218247548
23402539 116 18040428893624981726
23402655 69 18273495659041164916
23557571 272 18334299755932234405
23559900 14 18341894074382286258
23596394 208 18341050701371222750
2871803 45 18202285762798675342
3268164 11 17967805072695087103
32948 21 18187927214586630444
4028521 119 18408602539359816717
4990 188 18410013230369657194
5281201 14 18410015459241497092
542803 24 16443067196943040268
573450 72 17531231864377592009

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.34
1.33
1.05
2.26
0.01
-0.25
-0.55
-2.53
-1.46
-0.16
0.05
0.17
1.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.19

>  <PUBCHEM_SHAPE_VOLUME>
166.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 341-3-caffeoylquinic acid (chlorogenic acid) (1794427)
 OpenBabel03282619383D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -1.0078    1.4574    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -1.0402    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    3.1535   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.5258    0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.5621   -1.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.4529    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.4509    2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.7287    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.0879   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.0453   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3597    1.0217    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3870   -0.4889    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.2847   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.7612   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6808    1.2292   -0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664   -2.4871   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.8730    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.8376    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2951    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.1919    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.7279    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.0167   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.8255    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.9192   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -0.0019   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.2592    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.6920   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.0235    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.6412   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.4587   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    1.6690   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    1.7504   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -1.4850    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    3.4687   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.1873    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -3.4866   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.2402   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.1181    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.3748    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.7621   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.5666   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702   -1.4590    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -0.9577   -1.0915 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 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10  2  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  1  0  0  0
 14 31  1  0  0  0  0
 15 32  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1794427

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.34
11 0.28
14 0.28
15 0.28
16 0.66
17 0.71
18 -0.14
19 -0.18
2 -0.68
20 0.03
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
3 -0.68
33 0.4
34 0.4
35 0.4
36 0.5
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.45
43 0.45
5 -0.65
6 -0.57
7 -0.57
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
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 7 acceptor
1 8 donor
1 9 donor
3 5 6 16 anion
6 10 11 12 13 14 15 rings
6 20 21 22 23 24 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
001B617B00000001

>  <PUBCHEM_MMFF94_ENERGY>
69.5883

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.134

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18260269676847310276
10803635 8 18341327825324139431
11135609 149 15793395364637434674
11135609 99 18058163935447945374
11315181 36 16630525141765043737
11524674 6 17203326711055562239
11796584 16 18272088275646882718
12236239 1 17894632530595310452
12616971 3 17894911815333697088
12969540 114 15140673700589332536
13167823 11 18260546714900926680
13690498 29 18335980969346031135
14251751 18 18343578573197988810
14251752 14 18335981991574504242
14251757 5 18336549437953132858
14528608 73 17894633665078456892
15183329 4 18187364311988625508
15250474 111 18187912959501238714
16990350 14 16687958921869602760
16992828 155 17243011250766920165
17780758 139 17346606300179847931
17844677 252 18343864433183925704
17870717 6 18343301466134465861
18927931 339 18411983580986946359
20281389 69 11818994089439417596
21033648 144 15936980755268983166
21307412 95 18197203958064547143
21623969 137 16415483761859342068
220451 1 18335707113699293376
22393880 68 18410569604749091504
23081809 10 17676206849915674136
23198884 109 17240484693103692497
23402539 116 17749108876856567884
23559900 14 18270387390819283672
25122255 55 17917721171452033822
2838139 119 16515402984893114388
3004659 81 18333729084023260218
314173 85 16343704322435308352
4015057 19 17313677052499837044
44062 13 18342172288956501799
484985 159 17917719028448294179
497634 4 16660364801122216675
531348 171 18262516992066090635
559249 180 18412257312137531015
59755656 520 16298673806429084089
6437827 68 18341047437191127598
7495541 125 18272930553357325456
7970288 3 17833548273484051355

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.66
17.58
2.56
1.31
23.55
1.17
-0.07
4.25
4.19
-4.8
0.47
0.3
0.12
-1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
981.935

>  <PUBCHEM_SHAPE_VOLUME>
254.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 339-3-buten-2-one (6570)
 OpenBabel03282619383D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.5303   -1.3161   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.7357   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.0880    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.6590   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.0094    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    1.7654    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    0.7378   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.3028    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.7423   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.5668   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -1.0728    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6570

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.15
11 0.15
2 0.06
3 0.49
4 -0.14
5 -0.3
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000019AA00000001

>  <PUBCHEM_MMFF94_ENERGY>
5.5871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221862952956304418
16714656 1 18334019362976208236
20096714 4 18408886226239481528
21015797 1 9652816526804542805
21040471 1 18410856525306554880
24536 1 18266728267850984636
29004967 10 15213019332356353056
5460574 1 9295287239921262112
5943 1 10834336973263743303

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.29
1.06
0.6
0.36
0.26
0
-0.44
0
-0.22
0
0.01
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
172.33

>  <PUBCHEM_SHAPE_VOLUME>
63.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 338_CID_537302
 OpenBabel03282619383D

 55 54  0  0  0  0  0  0  0  0999 V2000
    1.1205   -0.0277   -0.0708 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    1.2924   -0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    1.5159   -2.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423    4.7524    4.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.7701    4.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6436    6.1520    4.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    5.5669    3.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112    6.8391    5.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404    4.9691    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6442    6.0737    6.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    3.5272    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1652    5.9537    7.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    3.4316    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8771    7.3034    7.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747    3.9872    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    8.1300    8.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    3.4704   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    7.4176    9.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    1.9976   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -0.0341   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238   -0.0341   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.0341   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790    4.0938    5.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4384    4.2964    3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    5.1873    5.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    3.7398    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7348    6.0811    4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648    6.7869    3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906    6.6075    3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    5.6284    3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6114    7.8579    5.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    6.9672    5.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    5.0012    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    5.5990    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195    6.5643    7.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2075    5.0687    6.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    2.8917    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    3.1062    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3952    5.3182    7.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5823    5.4213    6.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.9500    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355    2.3933    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562    7.1248    7.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    7.8967    6.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    5.0802    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    3.7664    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9677    9.0795    8.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3601    8.3905    8.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028    3.6901   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    4.0044   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    7.1576    9.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769    8.0625   10.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721    6.4992    9.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.4585    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -0.6499   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  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 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 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
537302

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
314

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAABCACggAICCAAABABIEACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-bromoprop-2-ynyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid 3-bromoprop-2-ynyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-bromoprop-2-ynyl hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
3-bromoprop-2-ynyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-bromanylprop-2-ynyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid 3-bromoprop-2-ynyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)22-18-15-17-20/h2-14,16,18H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JQBJDBDGJKFQAH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.6

>  <PUBCHEM_EXACT_MASS>
372.16639

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H33BrO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
373.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC#CBr

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC#CBr

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.16639

>  <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 337-3-Allyl-6-methoxyphenol (596375)
 OpenBabel03282619383D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0103   -0.2364   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.2617   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    0.0980    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.2137    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    1.2438    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -1.1559    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    1.1356   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.1183   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.2641    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.1388   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.5534   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.7633   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.5578    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    1.1690    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    2.2244    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -2.0558    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -2.2694    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    0.8820   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    2.0008   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.1756   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -2.0181    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -1.4597   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7549   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -1.5208    0.0247 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 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  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  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
596375

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.29
11 0.28
12 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
23 0.15
24 0.15
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 0.08
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0009199700000005

>  <PUBCHEM_MMFF94_ENERGY>
33.9246

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341335509099954530
11206711 2 18188215273363415445
11401426 45 18410848828704009570
11769659 78 17917427579755363191
11806522 49 18343860026277843666
12032990 46 18410300176712820266
124424 183 17676488328348614666
12932764 1 17240480329939074915
13380535 76 18193273220404236072
13690532 89 18411980234780349382
14128692 85 18202280295094148553
14251717 144 18411415128774184759
14325111 11 18337109072592201913
14350558 41 17060625485973832663
14897335 6 18267865180048835864
14911166 2 18333735706055962294
14993402 34 18412266116556958262
15477762 27 18341892995665149399
16945 1 18335711524129514002
18186145 218 18113891672355825869
19422 9 18131071571667887575
201361 129 10737278026497850031
20201158 50 18334579018700347403
20645477 70 18411696617205698071
20671657 53 18411420574771565189
20715346 28 17677904602610114065
21293036 1 18333450936749554374
221490 88 18264211490215024307
23402539 116 18269833117058099798
23402655 69 18409724046174557317
23557571 272 14835857135634761489
2748010 2 18119544372818159914
7364860 26 18272087257681747920

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.19
1.69
0.78
3.34
0.53
-0.02
-2.31
1.72
-1.23
0.1
0.36
-0.05
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.946

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 336-3-4-epoxy-ethanone (28430)
 OpenBabel03282619383D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.1255   -1.4964   -0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.5082    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -0.3199   -0.5013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2506   -0.2794    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2867   -0.3397   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.2196    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.0590    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.6650   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.1005   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.1913    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.9641    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.7936   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.5266    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.6997   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.0239    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.7608   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    2.2686    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    2.0302   -0.1349 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  6  2  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  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  8  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>
28430

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00006F0E00000001

>  <PUBCHEM_MMFF94_ENERGY>
6.3752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14996284755614095741
14325111 11 18411699906759977081
14390081 3 18270116941112882945
19973954 147 18337112379368964121
20096714 4 18336542815012692300
20653085 51 18342190976253835097
21040471 1 18341890852497346682
23552423 10 18337949090469390694
24536 1 18120917658620066218
29004967 10 10447926191525065847
5084963 1 18272366486184464067

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.79
1.4
0.69
1.01
0.31
0
1.03
-0.18
-0.2
0.09
0.04
0.02
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
290.828

>  <PUBCHEM_SHAPE_VOLUME>
96.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 335-Acridinone (20134514)
 OpenBabel03282619383D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5574   -2.2837    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.5080   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.4655   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.9110   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -0.6714   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -1.2655   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.1403    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.0629   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.7362   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.8071   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.3166    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.4439   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.3253    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.5578    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -2.3497   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -0.3695    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -0.3695   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    2.8771   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    2.0119    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -2.5305   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    2.4101    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    1.0466    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20134514

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.18
11 -0.29
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.34
6 -0.15
7 0.2
8 0.42
9 0.31

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 2 3 4 5 6 9 rings
6 3 4 7 8 10 11 rings
6 5 9 12 13 14 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>
01333A7200000001

>  <PUBCHEM_MMFF94_ENERGY>
38.9407

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696586692611800
10616163 171 18412266163743829614
10967382 1 18338516335289523846
11132069 177 18410569582989476864
11471102 20 18410851045165623212
12032990 46 18410862057329920678
12251169 10 18410293579626904480
12932764 1 17489300944896581118
13140716 1 18410855438721904032
13221675 6 18409729543057358739
13296908 3 18412546517828644662
13380535 21 18411990134669020916
13380535 76 18341048515137760903
14144814 61 18410293579637434560
14325111 11 18410573976741117952
14790565 3 15739118441140827285
15196674 1 18410856546754920165
15219456 202 18341896272830457310
15442244 35 18194399996510748314
15536298 74 18342457037041176744
15775835 57 18335988579569143520
16945 1 18266740177589470629
17804303 29 18340773658594799044
18186145 218 18040996211460085134
193761 8 15888840051100252646
19591789 44 15461580059180180900
200 152 17988633104317043277
20510252 161 18200595791772878753
21267235 1 18410302401495362450
21501502 16 18410012147626221012
221490 88 18337399330782379162
2334 1 18410574023821981060
23402539 116 18271799121595480461
23402655 69 18269824338530140421
23463225 33 18408603643424803228
23559900 14 18342736270382556034
2748010 2 18411419518220088380
3312278 4 18412266150731774993
335352 9 18122344579762582022
474 4 17168998948856490572
5104073 3 18410855451575157952
528886 8 18411412891133003944
53812653 166 18343297085204689432
57096353 35 18337392767755612910
6333449 129 18411417293743579037
69090 78 18412540977563257069
7364860 26 18196934375150326958
8809292 202 18334580165367042219
9709674 26 18413674595141819558

>  <PUBCHEM_SHAPE_MULTIPOLES>
297.84
6.62
1.99
0.6
1.29
0.21
0
-0.02
0
-0.73
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
670.009

>  <PUBCHEM_SHAPE_VOLUME>
155.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 334-3-0-beta-D-glucopyranosyl-Beta-sitosterol (12309057)
 OpenBabel03282619383D

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>
12309057

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <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>
13

>  <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>
00BBD24100000001

>  <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_333-3-hydroxyquinalbarbitone(534528)
 OpenBabel03282619383D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -4.4279   -0.4971   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.7841    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    0.0357   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    3.4218   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.3361    0.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.7458   -1.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.3776    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.1343    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0975   -0.4670   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.8664   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -0.9502    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.0049    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    0.4524   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101   -0.2103    0.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -2.1670   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.2254    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.2541   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -3.0223   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.9263    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -1.5171   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.1205   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -2.1771   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -2.5217    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.0287    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.6842    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.7376    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -0.9013    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    1.6539    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    2.3656   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.6818   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    1.9318   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    1.3865    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    1.4743    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -0.3766   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -3.2089   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -3.5481    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 34  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  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 11  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  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
 14 16  1  0  0  0  0
 14 27  1  1  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
534528

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
12 0.57
13 0.57
14 0.28
15 -0.29
17 0.69
18 -0.3
2 -0.57
28 0.37
29 0.37
3 -0.57
30 0.15
34 0.4
35 0.15
36 0.15
4 -0.57
5 -0.49
6 -0.49
7 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 12 13 17 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>
5

>  <PUBCHEM_CONFORMER_ID>
0008280000000001

>  <PUBCHEM_MMFF94_ENERGY>
55.3058

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.788

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12817911629827970598
12725867 57 18197507233307891964
13132413 78 17982747280607155381
13134695 92 18337399214454220055
13380537 58 17619362334254921052
13464514 151 18265075607169236300
14181834 199 18260543454693792255
14817 1 8136104995967892468
15852999 172 17970067957703227587
15906896 17 17107347304393143538
16945 1 18338784667676890751
18410436 195 18196100945014245302
18981168 100 17900016912351543953
20473742 2 18410292519091995790
20511035 2 17679588014946751168
20600515 1 17824562789293275958
21524375 3 17974284631650472744
23419403 2 18116134589981912854
23557571 272 18046064848880747122
2748010 2 17978763758917700268
312423 11 17917443012406216683
576247 118 18121210987743651678
5845 1 11848697348270799058
7364860 26 18411987970137379077
7832392 63 18123187892876777105
81228 2 17398418341791824506

>  <PUBCHEM_SHAPE_MULTIPOLES>
336.99
5
2.89
1.63
6.53
1.57
-0.04
-1.47
-0.05
-3.34
0.35
-0.16
-0.16
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
689.505

>  <PUBCHEM_SHAPE_VOLUME>
192

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 332-3,8-Dimethyldecane (519396)
 OpenBabel03282619383D

 38 37  0  0  1  0  0  0  0  0999 V2000
    0.6227   -0.0964   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -0.6825    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.9246    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.1265   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.3723   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2596   -0.3667    0.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3761    1.1000    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.5779   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -1.2690    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.7980   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    1.6979   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    2.0072    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -0.0587   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9323    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.6942    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.7212   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.9549   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.9736    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.1193   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    1.1666    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.4303   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3911    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.2010    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    1.7196   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.5901   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    0.1817    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701   -1.0100   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.1837    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -2.3199    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -2.5060    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.8626   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -2.1350    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    1.2448    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    2.7715   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    1.5648   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    2.5730    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    2.5289   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    2.0292    1.4042 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  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  1  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
519396

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 9 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>
0007ECE400000001

>  <PUBCHEM_MMFF94_ENERGY>
8.4584

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260260842178586821
10680689 15 18411708707359294531
11405975 8 18408602530896632466
13167823 11 18409726270366710378
13675066 3 17676493813253745527
14252887 29 14490464275684857920
14325111 11 18410574002336893919
14415576 193 18413110545860893022
14445660 50 18408888421331545775
15239154 128 18410577288039674841
17834072 32 18122907530323528321
17834072 33 18343015623154922743
18186145 218 17895188887789652678
190213 19 17346882242974839250
19050596 39 18334292050412966378
20645477 56 18337959987444648117
20645477 70 18342459214516256318
212847 35 18343018874455871248
22485316 2 18409164424145628310
22959321 105 18272933860081015059
23402539 116 18343012272790346446
23402655 69 18342458149311092996
23559900 14 18129661885876255262
4214541 1 18411418393228768043
449060 50 18411141307946056295
449060 62 18335702767308486228
5104073 3 18334575750119219282
633830 44 18334573534016742798
77779 3 18410856564008811278
81539 233 17632581513405572590
90127 26 18336839635949866746

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
11.46
1.86
0.68
1.17
0.45
0
3.45
0.11
-0.34
0.06
0
0
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.152

>  <PUBCHEM_SHAPE_VOLUME>
162.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 331-3,7-Dimethylundecane (519387)
 OpenBabel03282619383D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -1.3338    0.1605   -0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0907   -0.5418    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -0.1239   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -0.8755    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.5672   -0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5989   -0.4246    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.1160   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.6809   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    0.9244   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -1.4262    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -0.5204    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    1.5570    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257    0.0408   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.0616   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.6274    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.3396    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -0.3201   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.9495   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.6494    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.9542    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.8740   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -1.5163    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -0.2207    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.0807   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    1.2004   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    1.9589    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    2.1000   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    2.1808   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935    1.0380   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    1.5000   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.2483    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333   -1.2204   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -2.4908    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -0.3410    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.6061    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.0669    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    2.6109    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.5180    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -0.4300    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -0.1469   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    1.1208    0.0530 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 14  1  6  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  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  5  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 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  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 31  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
519387

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 13 hydrophobe
1 8 hydrophobe

>  <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>
0007ECDB00000001

>  <PUBCHEM_MMFF94_ENERGY>
7.3853

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18412265064368962059
11401426 45 18186239546100932999
12815109 37 18334858325087552799
13081056 2 18410855451865424332
13533116 47 17894906279073750738
14123238 8 18131354115880471279
1420 363 18113905952921832987
15048467 5 17632580461470647105
17834072 33 17775282789899872751
17834076 25 12540699219122089254
187816 3 17095246908541571321
200 152 18333731295245699687
20645477 70 18410857612392704102
21354914 41 8862947169399782883
21652331 79 18341893004524278072
22485316 2 18409166632117566543
23402539 116 18411696582972443383
23557571 272 17531248296980605943
23559900 14 18186525423371772786
3545911 37 18408042931539642396
42788 4 18409450276289937175
4463277 17 18410294701478694357
522135 26 17346883347250711870
5374978 207 18408599262695318056
542803 24 17489592259912424835

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
14
1.39
0.77
11.15
0.4
-0.04
-0.94
-0.73
-1.65
-0.14
-0.3
0.09
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.193

>  <PUBCHEM_SHAPE_VOLUME>
175.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 330-3,7-dimethylnonane (28458)
 OpenBabel03282619383D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.0161   -0.2425   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.7946   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.3930   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    0.2069   -0.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5276   -0.5819    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8881   -0.4654    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    0.1339    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.3204   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -1.7463   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.0791    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.2665    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.0536   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.6756    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.5909    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    1.2656   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.8112   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.2358    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -0.5525   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -1.0018    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -1.2750    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.2576    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -0.5987    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    0.5287   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    0.9212   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.0702   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    1.8290   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -2.3919   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -2.3745   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.3836   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.3118    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -1.7654    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -1.6443    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    0.9346    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    1.6161    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.1249    0.8025 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  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  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  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 11  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
28458

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

>  <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>
00006F2A00000001

>  <PUBCHEM_MMFF94_ENERGY>
7.7226

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408885131181076736
12500047 106 17704354372544192839
12932764 1 18260544554126441972
13296908 3 15791725317178121110
14144814 61 18408041835769126389
14252887 29 16587744252662021620
14325111 11 18260829336238305478
14445660 50 18409736183287853405
15669948 3 18201157762404879415
17041 49 18413670214322565840
18186145 218 16153419554318569648
190213 19 15936128577522104357
19026448 5 18410292544592507748
19422 9 18335419105518357470
20279233 1 16200151005990992174
20281475 54 18334291010983349510
20645477 56 17704359862060899737
20645477 70 17531232963952912618
20871998 22 18116708509656717642
21061003 4 16081094779403530853
22169311 14 17846488240788102674
22485316 2 18334571377874192196
23402539 116 17917701410623801517
23557571 272 16773533143486451549
23559900 14 17417824915564449660
23598291 2 18335979852258960446
3248919 1 18131632296221594877
42 15 18040155089085380233
573450 72 18343294873233189315

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.06
1.44
1.06
0.55
0.18
-0.12
-0.23
-2.13
-0.26
0.14
0.17
0.02
-1.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.07

>  <PUBCHEM_SHAPE_VOLUME>
149.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 329-3,7-Dimethyldecane (28468)
 OpenBabel03282619383D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -1.7761    0.2008   -0.9343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7218   -0.1744    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    0.3039   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -0.1704    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    0.1929    0.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1215   -0.5005   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -0.4268   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    1.7189   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.0703    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.7107    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.9467   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -0.8381    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.1740   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.2326    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -1.2669    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.0831   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    1.3965   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.2606    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.2566    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -0.1997    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -0.2909   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.5865   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -0.1332   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.0237   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    2.1695   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    1.9694   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    2.1929   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -0.2487    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    1.0004    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    2.1729    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    1.9498    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    2.1765   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -2.3014   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -2.3801    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -2.3275   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -0.5141    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.9139    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -0.6670    0.1233 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 13  1  6  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
28468

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 8 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>
00006F3400000002

>  <PUBCHEM_MMFF94_ENERGY>
7.8916

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18333733498410883269
12932764 1 18338783559670286910
13296908 3 18339068316102375068
14252887 29 18335140916249403848
14350574 20 18410863140120758190
17834072 14 9439396926260173315
17834074 16 18411983559090460651
18186145 218 17989200443537058982
19026448 5 17203603826344820765
19422 9 17489299823757259743
1986462 14 17968375632871484398
20281475 54 17845926420247549839
20339313 130 18060136514424610624
20645477 70 18130209468162002254
20828058 21 17676488332643510239
212847 35 16271932614099502843
23402539 116 7997702999575977123
23532345 42 17313381266216848781
23557571 272 17967530155642950444
42 15 17775290452000430323
522135 26 18060703896620614586
6049 1 18336819801938879156
6430166 295 14476966666441506171

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
9.73
1.54
1.14
3.95
0.16
0.02
-2.67
-1.68
-1.22
0.26
0.32
0.09
1.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.633

>  <PUBCHEM_SHAPE_VOLUME>
162.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 328-3,7,7-Trimethyl-1,3,5-cycloheptatriene (576718)
 OpenBabel03282619383D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.4566    0.1756   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    1.2434    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.3594   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.3999    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -1.2566    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    1.2192    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.7882    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.1608    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.1428   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.6292   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    2.1937    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    0.2107   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -0.3551   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.3669   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.2807    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    1.4061    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.3106    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -1.9675    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    2.1300    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -2.8586    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -1.8415   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.1915   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.0877    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.3682   -1.0818 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 11  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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  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  1  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
  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>
576718

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.28
10 0.14
11 0.15
18 0.15
19 0.15
2 -0.29
20 0.15
21 0.15
5 -0.29
6 -0.15
7 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 3 4 hydrophobe
7 1 2 5 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>
1

>  <PUBCHEM_CONFORMER_ID>
0008CCCE00000001

>  <PUBCHEM_MMFF94_ENERGY>
28.7432

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12403822244845852699
13024252 1 14418127465205734344
15310529 11 16950276312929836600
15775835 57 18333452057809761190
16945 1 18412820287496752816
17844478 74 17967827036894009921
18185500 45 17474945424547146866
21040471 1 18410853287085778202
23235685 24 18411419518294084288
23552423 10 18121502353845337570
23559900 14 18271252716331252620
241688 4 16680905537485656226
2748010 2 18052253200362451984
29004967 10 18334019358581020713
369184 2 18409165510777382168
5084963 1 18042116720903331310
528862 383 18263084335860804563
528886 8 18413671313707164488
63268167 104 18271805675035182945

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.64
1.6
0.96
1.05
0.51
0.33
-0.87
0.16
0.21
-0.19
-0.55
-0.14
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
412.902

>  <PUBCHEM_SHAPE_VOLUME>
120.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 327-3,7,11-trimethyl-1,6,10-dodecatriene (12097319)
 OpenBabel03282619383D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -1.5583   -0.2122   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.3998   -0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689    1.1631    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    1.7720   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.9202    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    1.3228    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -1.7450   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.6764   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.3353    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    2.1857   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.5232    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -1.6718    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    0.5606    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.8383    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.8753   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -0.9993    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.3457   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    0.3909   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.2772    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.9664   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    2.8014   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    2.1158    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    1.0316    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    0.8575    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.5262   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -2.5836   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.7999   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -1.8844   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -1.0646    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    1.9525   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    3.2652   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.6774   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.4347    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    0.5539    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    1.3108    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.6530    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -3.7378    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -3.0314    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.3954   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.4930   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.9509   -1.8352 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  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  6  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  6  2  0  0  0  0
  4 10  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 23  1  0  0  0  0
  7 26  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  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 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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
 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>
12097319

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
9
85
467
186
346
1
340
395
121
47
489
457
119
13
30
455
352
294
108
118
247
58
409
154
17
68
365
305
246
16
2
46
153
206
470
38
114
201
28
499
42
149
20
397
483
414
29
163
189
424
292
91
123
196
299
101
50
222
90
84
63
120
378
132
485
411
4
344
328
39
116
484
342
429
138
21
217
209
170
385
226
327
169
106
78
87
227
449
95
399
80
304
45
289
55
25
105
146
419
140
122
487
112
380
14
466
23
479
54
251
366
12
475
44
167
208
492
184
61
10
308
478
126
62
408
255
183
388
250
6
383
11
394
79
391
64
333
437
100
187
52
459
15
353
5
3
70
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
10 0.14
11 -0.29
12 -0.28
13 -0.3
14 0.14
15 0.14
2 0.14
23 0.15
29 0.15
3 0.14
33 0.15
34 0.15
35 0.15
4 -0.28
5 0.14
6 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00B8972700000009

>  <PUBCHEM_MMFF94_ENERGY>
13.8397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18128255786439558191
10922523 26 18333726910342949789
11321824 6 16892844139228787882
12400797 245 18339632331566401486
12553582 1 18411412899649098338
12596599 1 17988376904753975051
12616999 72 17749121001591169868
14178342 30 18054775450045567969
14251717 144 18338226171699689374
15375462 189 18343017809098000171
15757776 16 18408316696949797314
17818456 19 17986683562927554385
20291156 8 18339642213832637642
20442098 301 18131067112795567007
20645477 70 18413385445321775367
21421861 104 18340213994149058256
2255824 54 18195529413769498572
23557571 272 15574708101649908853
23559900 14 16271386144083756845
23598291 2 18342457066979360727
3323516 105 17894638037001736939
53428517 54 18411415137469516839
8199 65 18409725205588919202

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.85
2.85
1.24
8.46
0.82
-0.32
1.56
1.1
-2.47
-0.22
0.1
0.21
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
576.386

>  <PUBCHEM_SHAPE_VOLUME>
193.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 326-3,7,11-Tridecatrienoic acid, 4,8,12-trimethyl-, methyl ester, (Z, E)- (5366028)
 OpenBabel03282619383D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.9311    0.1890    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    1.3085    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -1.8042   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.1850    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.5757   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -1.5770    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -1.4814   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.2727    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.8653   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -2.0598    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.2590   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.2465   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.8927    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    2.1772   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.4559   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    3.0594   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    2.4329    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.4609   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006    0.9839    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -2.1368   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -2.6579   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.3564   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -1.8540    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    0.2511   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -0.2264    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.1040   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.4135    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.4572    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.1646    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -3.0316    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -1.3532    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.1892   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    0.5022   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.7687    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -1.8197    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.9030    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.4954   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -0.2218   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    4.1124   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    2.8496   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    2.9115   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    3.4682    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.7873    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    2.2773    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337    2.0415    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    0.6682    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565    0.8260    1.9519 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  5  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  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  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 13  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 14  2  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
 13 34  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 17  1  0  0  0  0
 15 18  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
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 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
M  END
>  <PUBCHEM_COMPOUND_CID>
5366028

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.14
14 -0.28
15 0.2
16 0.14
17 0.14
18 0.66
19 0.28
2 -0.57
26 0.15
3 0.14
32 0.15
33 0.15
4 0.14
5 0.14
6 -0.28
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
3 14 16 17 hydrophobe
4 3 5 7 9 hydrophobe
4 4 6 8 11 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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E10C0000000E

>  <PUBCHEM_MMFF94_ENERGY>
18.7898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

>  <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17822289033812535060
11045977 3 18113907065002098531
11595378 159 15791996875112275485
11724838 91 18341888623615301911
12633257 1 17750497616077198472
13533116 47 17896036551020157515
14251764 38 18264209278063624191
14251764 75 18193563500054062148
14429380 56 18338222818195349717
14464042 87 17775290434520076336
16760501 71 18336553797782216321
17810953 82 18341613745872030956
17834072 32 18341330080193130126
21033648 29 17386270039700882285
21285901 2 12463576157687455050
21315764 119 16343714204880470692
21503847 285 18410857659837394978
23559900 14 18130507448725035094
338550 245 18339086990552392217
474 4 18410572898572412398
5104073 3 18261669375975680435
543358 83 18341895182177867386

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
13.66
2.92
1.2
19.61
1.48
-0.17
4.94
-2.56
-3.69
-0.22
-0.11
0.06
-0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
720.951

>  <PUBCHEM_SHAPE_VOLUME>
234.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 325-3,7,11,15-Tetramethyl-2 hexadecene-1-ol (5366244)
 OpenBabel03282619383D

 61 60  0  0  1  0  0  0  0  0999 V2000
   -0.5321    5.1749    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -2.9473    0.0276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1826   -3.1566   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -1.6521    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.2573    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -2.4721   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.5344   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -0.1343    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -1.3542   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.0422   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -3.2745    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.3899   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -2.0461   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    0.3130   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    1.8978   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.1765    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    1.6707   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    2.3793   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    1.8277   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    3.2027    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.7543    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -3.6694   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.2057   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -2.9965   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -1.9160    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -1.2124    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -2.4373    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -2.3021   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -3.5364   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -1.3310   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.7820    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    0.3903    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    0.1102    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -2.1154   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -1.4927    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.1894   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.7966    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -2.4962    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -4.2259    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -3.3751    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.1332   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    0.2208   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203   -3.0964    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988   -1.4411    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -1.9263   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.4493   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.4144   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    2.2336   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    0.8514    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    0.4193    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -0.8457    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.4885   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    1.7510   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    1.8121   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.7543   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    1.9853   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    2.2965   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    3.5296    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    3.4663    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    3.4196    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    5.5120    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  6  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  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  1  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 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 10  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  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 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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 21  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5366244

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.14
18 -0.28
19 0.14
20 -0.29
21 0.42
58 0.15
61 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 13 hydrophobe
1 19 hydrophobe
3 14 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E1E400000001

>  <PUBCHEM_MMFF94_ENERGY>
21.0383

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18262534645162659446
11059048 146 17909843032968060072
12788726 201 18336275651626647692
13402501 40 18339923830442711010
14123250 116 18051132493044774417
14251757 5 18191594253664471268
14251764 38 18123467181530537218
14363568 33 18049170161336922121
14647877 51 17981886651335660752
15322535 138 18049434847535074128
20765182 40 18410564107539015032
21734292 116 18338234976830753172
392239 28 18411422821282281408
469060 322 18115043968815146083
5047190 69 18341040935317354680
532947 4 17979626064224154759
5895379 119 17907006279994163666
9980921 221 18124062095363532980
9981440 41 18113899351172653483

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
11.02
5.96
1.2
13.53
4.8
0.13
-0.22
-1.16
-2.94
2.24
0.24
0.55
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
784.963

>  <PUBCHEM_SHAPE_VOLUME>
270.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 324_CID_5365872
 OpenBabel03282619383D

 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  0  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  0  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>
5365872

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <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>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E07000000001

>  <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 323-3,7(11)-Selinadiene (522296)
 OpenBabel03282619383D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.9416   -1.0650    0.4166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5927    0.4632    0.4506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3452   -1.9327    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -1.3792   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.8362   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.5363   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    1.3402    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.4427    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -0.0735   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.5373   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    0.8704   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.7576    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.3854   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    1.8513    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -0.5378    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.6960    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.8635    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -2.9897    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -1.1992   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.4425   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.7689   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.8887   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -2.1881   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -1.7357   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.2593    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -2.5056    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -0.8722    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -0.5206   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.0172   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    1.5252   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    3.2933    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7741    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    3.3152    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    2.0506    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.2335    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.4305   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.3046    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.0007    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -1.0153   -0.8619 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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  1  0  0  0
  3  6  1  0  0  0  0
  3 17  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  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  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 13  2  0  0  0  0
 10 11  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
 12 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>
522296

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.29
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.14
30 0.15
5 0.14
6 0.14
7 -0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
6 1 2 3 5 6 9 rings
6 1 2 4 7 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>
0007F83800000001

>  <PUBCHEM_MMFF94_ENERGY>
31.8875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.271

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341050817203392661
10980938 120 18409450262940785641
11715629 250 18272081747017102453
12423570 1 17189264223592610794
12491281 212 18200894923153998897
12932764 1 18114179688441147405
13132413 78 18044634431296632234
13221675 6 18411983572228109047
13380535 76 18267580389177771234
13380536 305 18412827975456706983
13464514 151 18412270553595823956
13764800 53 17823426070374052763
14144814 61 18412543180807782729
14289901 80 16226051068004500527
14648413 74 18271529800774895404
15219456 202 18198068186270299630
15279308 100 18412827962656097453
15775835 57 18260269628958838367
16945 1 18341607126894592895
18186145 218 18342178838950615069
20233049 118 18264491693706952452
20559304 39 18261945246019887579
20671657 53 17487924249254574212
21501502 16 18268142239783290118
21524375 3 18336261357205288348
21947302 44 18269837669691544580
22344851 341 18265046019408189562
22802520 49 18268722777538013702
22854114 111 18113897152159108583
2334 1 17689152730889655421
23402539 116 18200026227796499430
23419403 2 16743742824645191706
23557571 272 16701433746515773475
25 1 18409455769162673350
2748010 2 18050009088434614630
276578 36 17821733818641136338
3060560 45 18343580720307175311
3286 77 18114733859286457763
528886 8 18202284714657895606
5337951 7 18343306998004857276
53812653 166 18335139834044213184
549884 4 18413673508504134708
5939293 188 18341324483713573657
63268167 104 18340212898974459041
7364860 26 18201435912987374720
74978 22 18341888576454739285
7832392 63 18343582923593658285
81228 2 17465104134074992691

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.5
2.38
1.05
4.49
0.88
-0.18
1.07
0.61
-0.66
-0.48
-0.7
-0.33
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.948

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 322_CID_74516
 OpenBabel03282619383D

 50 49  0  0  0  0  0  0  0  0999 V2000
    1.2656    0.8184   -0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -1.7011   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -1.4955    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -4.7558    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -5.3590    2.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -7.4795    1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    2.6057    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    2.0974   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    2.7332    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7541   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -0.6702   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -1.7122   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.9479    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -2.4913    1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -3.3531    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    3.6798    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -5.1802    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -5.6451    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -5.5687    3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -6.9619    3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    3.5703    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    1.9062    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.8022   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.9687   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    3.0993    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    1.7431    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    1.0723   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    1.3963   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -0.6686   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854   -0.9397   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -0.8051   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.5183   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.3824    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -2.9834    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -1.9136    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -3.0559    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -3.0390   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -3.2532    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    4.7127    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    3.6138    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    3.4477   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -4.4461   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -6.0394   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -5.1993    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -6.7185    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -4.8130    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -5.3429    4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -6.9119    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -7.6787    3.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -7.8576    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  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 50  1  0  0  0  0
  7  8  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  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 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 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 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  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
 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
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
74516

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAACAAAEAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

>  <PUBCHEM_IUPAC_NAME>
2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H30O6/c1-2-3-5-16-7-9-18-11-13-20-14-12-19-10-8-17-6-4-15/h15H,2-14H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AZYICGMHYYVGBY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.1

>  <PUBCHEM_EXACT_MASS>
294.20423867

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H30O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
294.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCCOCCOCCOCCOCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCCOCCOCCOCCOCCO

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.20423867

>  <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 321-3,5-stigmastadien-7-one (12444466)
 OpenBabel03282619383D

 76 79  0  0  1  0  0  0  0  0999 V2000
    2.3299    2.9758    0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -0.7073    0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6382    0.6647    0.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395   -0.2504    0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1655    0.5598    0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6977   -0.4095   -0.3322 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4062   -1.5958   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.5424    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    1.0189    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.7581   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -0.5602   -0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5989   -1.2737    1.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2039   -1.4228    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    1.9127    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.8361   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.3609   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.6475    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.2894    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.9466    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -2.5294    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.3889   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    0.9496   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.0496   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.0560   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.6629   -0.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9259   -0.2604   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    1.2716   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0706   -1.4913   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2731    0.4592    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    2.2509   -2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.0754   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    0.0580   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.2021    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0735   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -1.1639   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -2.6044   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    2.6017    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    1.4477    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.8131    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    1.7735    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.3875    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -2.3147   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -1.5763    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -1.5622    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.8705    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -2.4208    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.9190   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.3980   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -1.4291    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    0.1289    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.3271    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -0.7942    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -2.3255    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    2.9252    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.2044    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.2955   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -3.1105    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -1.7104   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254   -2.1281   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    1.9005   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.8231   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.6994   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.0943   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    1.5002    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -0.6199    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    0.4791   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    1.8070   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532   -2.0856   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421   -1.2177   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8616   -2.1477   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0224   -0.1932    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555    0.7561   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1850    1.3568    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    3.0075   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    2.7675   -3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    1.7421   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  6  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  1  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  2  1  1  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  6  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  1  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  1  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 23  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 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
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 64  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  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
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12444466

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.14
14 0.49
15 -0.14
19 -0.14
21 0.14
22 -0.15
24 -0.29
5 0.06
54 0.15
60 0.15
63 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 20 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 4 8 9 rings
6 11 15 16 21 22 24 rings
6 12 17 23 25 26 27 hydrophobe
6 2 3 5 6 7 10 rings
6 5 6 11 14 15 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00BDE33200000006

>  <PUBCHEM_MMFF94_ENERGY>
91.7885

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9007052448870263438
106641 1 11241975893209424153
10670039 82 17386001741826507373
10693767 8 17988364776251719406
11135609 12 11527943465282108072
12011746 2 18411992368785237834
12236239 1 16773805791788177083
12838862 33 18201152240063542408
13540713 4 18124036985808541538
13690498 29 18266739263553578495
13782708 43 18410006676587517955
14068700 675 16200437948661446976
14251764 18 13118289204263900547
14294032 229 16270544945290678753
14849402 71 12973899138497794847
14856354 85 17561082536822430159
14931854 50 18336561447541126294
150020 25 18335699473501197399
15082195 135 18338807831127523996
15119646 104 17274832337207705879
15183329 4 18342741801925822241
15188451 53 13830132780224234545
15419008 47 18260550030880313533
15475509 35 12534807997857357388
17349148 13 17131567089058563370
18222031 100 17989489606863977730
18608769 82 17967820483597128851
20028762 73 17489594437456122054
21033648 29 17896035602158886752
21424621 283 16877662344517443881
21521239 73 18060139851192251862
21792961 116 18334867090752307618
21859007 373 18261657239026154048
221357 26 18342460331049380560
22224240 67 11530484445766176689
22393880 68 18337950189896739482
23559900 14 18272654597133729808
23569914 152 17477196133391823087
23576562 1 18266182918552132869
2838139 119 18040425586595213463
3004659 81 18343582957900636170
3009799 131 18343019990825335442
312425 54 10447660114549372359
335352 9 18272378585571625630
3633792 109 18059861674956166328
3882209 13 17473252185648135918
4015057 19 18060140989580008665
4098825 35 18343022164854396461
484989 97 18271532021168083587
59682541 35 9079107847842208791
59755656 215 18407761430265711090

>  <PUBCHEM_SHAPE_MULTIPOLES>
611.52
19.84
2.36
1.77
18.07
0.52
0.23
1.54
11.28
-0.21
0.04
0.3
0.32
2.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1272.854

>  <PUBCHEM_SHAPE_VOLUME>
346.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 320-3,5-O-dicaffeoylquinic acid (3,5-dicaffeoylquinic acid) (6474310)
 OpenBabel03282619383D

 61 63  0  0  1  0  0  0  0  0999 V2000
   -2.2473    0.9377   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    1.0805   -0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    2.1366    1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.3860   -2.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    5.2638    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    4.4874    2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -0.4302    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    1.9925   -2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198   -2.5817    1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573   -1.9803    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3635   -2.1291   -0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -4.2925    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    3.0481    0.8014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8878    1.2779   -0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549    2.1095   -1.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8863    2.5001    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    3.3164   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    1.5785   -1.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4646    4.3193    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    0.0729    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    1.1506   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -0.1586   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.0119   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084   -0.9823    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.1478   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -1.2842    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -1.2318   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2662   -1.7957    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316   -1.0966   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849   -1.0585   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -2.3932    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5945   -2.0813    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -2.1227    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2133   -1.3442   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -3.4193    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0681   -1.8555   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907   -3.2841    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    0.4323    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.4207   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.2273    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    3.2684    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    3.6010   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    4.1616   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.3087   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    2.4576    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.5992   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    6.1029    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.3760   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.6436   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.4724    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.5575   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011   -1.9723    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   -0.1920   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513   -0.6808   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586   -2.5508    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685   -1.1677   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -4.3208    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216   -2.6725    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   -1.1155   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5113   -1.9103   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -5.0141    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  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 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
  9 58  1  0  0  0  0
 10 33  1  0  0  0  0
 10 59  1  0  0  0  0
 11 36  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13  3  1  1  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  6  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 39  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
 17 43  1  0  0  0  0
 18 44  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 34  2  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6474310

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 0.34
14 0.28
15 0.28
18 0.28
19 0.66
2 -0.43
20 0.71
21 0.71
22 -0.14
23 -0.14
24 -0.18
25 -0.18
26 0.03
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
33 0.08
34 -0.15
35 -0.15
36 0.08
37 0.08
4 -0.68
45 0.4
46 0.4
47 0.5
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.45
59 0.45
6 -0.57
60 0.45
61 0.45
7 -0.57
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 5 6 19 anion
6 13 14 15 16 17 18 rings
6 26 28 30 32 34 36 rings
6 27 29 31 33 35 37 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
37

>  <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>
0062CA4600000001

>  <PUBCHEM_MMFF94_ENERGY>
96.9758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.278

>  <PUBCHEM_SHAPE_FINGERPRINT>
10258705 36 17678754542912323155
10369192 42 9583517611999423203
10673678 19 9079123262675129637
11297750 10 18411692201737555965
11409948 35 18333732442767183679
11456790 92 18342471356910554675
12013929 112 16878215408369429463
12838863 1 18334010554505426818
13008946 282 16844445115233723137
14068700 675 18336550430696966620
14359421 15 17458621177395061018
14617042 71 10375876281701348671
14664723 55 8070032198492122990
15350500 16 18272368672344293519
15392192 104 16917074386682194878
16993427 108 18341609296063989530
19301679 30 18200883855398090414
19304671 126 15213588960915277612
19841028 212 18260548926957270946
2026 5 18259983747573431627
20721686 146 10592046855689538242
212700 22 18113614590620028378
21344244 78 16630257973298431881
21792964 463 12180385900653012303
23523787 8 13984668057583101880
23528940 14 18263639581957349546
23569943 247 18410576206742287731
25242607 90 18131628997655478614
2851757 41 18187372003991366026
32027 91 18267867353787571451
3986486 107 15068339007967358551
406291 66 18335139752841436750
4112364 45 13973676273983243946
474113 269 18410011031341172647
4760202 70 18115039541832973102
5219985 9 18342460335191165688
5372103 7 8358255964773542994
5718773 13 18260548896818465094
6327066 14 9079110060072268696
6636798 310 18338794508454528242

>  <PUBCHEM_SHAPE_MULTIPOLES>
691.01
32.27
5.74
1.78
25.43
4.99
-0.05
-56.25
-3.04
-6.87
-3.76
0.56
1.28
-1.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1484.81

>  <PUBCHEM_SHAPE_VOLUME>
376.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 319-3,5-di-tert-Butyl-4-hydroxyanisole (10269)
 OpenBabel03282619383D

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.5534   -2.1227   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    3.2527   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.3845    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.2633   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.3534   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    0.1563   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -0.7932   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.3291   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -2.2702    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -0.6540    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.7869    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -0.4193   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.6268    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    0.9765   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.5160   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.9260   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    3.6021   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.9914   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.7538   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -2.9745   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.6578    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -2.8944    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.9569    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -0.0549   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.0433    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -1.3900    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.0111    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.7239    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.4187    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.1784   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.7106   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    0.5225   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -2.5012    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -1.7113    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -1.7172    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.3088   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    2.2928   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -2.3118   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    3.2619   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    4.6960   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    3.2624    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  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  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  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  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  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
M  END
>  <PUBCHEM_COMPOUND_CID>
10269

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
14 -0.15
15 -0.15
16 0.08
17 0.28
2 -0.36
3 0.14
36 0.15
37 0.15
38 0.45
4 0.14
5 -0.14
6 -0.14
7 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0000281D00000001

>  <PUBCHEM_MMFF94_ENERGY>
89.5089

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18338525148583514319
10967382 1 18266176321418977457
11132069 177 18130223864982042178
11578080 2 17201892990705445721
11680986 33 17619348706160491586
116883 192 18341897385148054389
12553582 1 18337957903636845426
12730499 353 17181936549988730029
13140716 1 18337956808625712305
13380535 76 17835795300992049429
13538477 17 18188774920887737052
14022347 108 18335151902770686627
14178342 30 18262788559202109080
14181834 199 17688016931030234068
14614273 12 18115295692221074900
14790565 3 17615705354534832261
14817 1 17116001255377596035
15906896 17 18265615386058522999
16752209 62 18265891363303027943
16945 1 18338519642409060516
193761 8 17978509737129508371
19591789 44 17834402220102535593
19868273 325 18339923821884528943
20261772 1 18267886998799360649
20388701 513 18411972581443877792
20510252 161 18342455907037796240
20645476 183 17901687980899463828
20645477 70 17764303247316797727
20871998 184 18343302530922293469
21041028 32 18192726750440685801
21501502 16 18191307074623187874
21524375 3 17760928446266144877
22802520 49 18129392496900183334
2334 1 18122345941330738789
23388829 49 18339637974768195924
23402539 116 18270388529570620542
23419403 2 17125878327296574641
23557571 272 18343024372330547052
23558518 356 18118405038106247155
23559900 14 17912084942279437966
23598291 2 17913785082822317159
2748010 2 18267861864212686125
3071541 236 18190169092614749529
3084891 72 18336256865186916251
3091708 16 9207022853159244881
31174 14 17469340574247334619
34934 24 18339070596571760027
352729 6 17979073777983647321
4175511 71 18195824078732485535
458136 41 17332548777583410257
58807428 26 17543057992397279050
6992083 37 18058180586223183467
7364860 26 17619914293286863237
81228 2 18408888412399122761

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.29
3.52
0.98
2.41
3.13
-0.13
-1.86
0.01
-2.71
0.11
0.21
-0.52
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
698.225

>  <PUBCHEM_SHAPE_VOLUME>
198.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 318-3,5-dimethoxyphenol (10383)
 OpenBabel03282619383D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.7543   -1.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.1263   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    2.9124    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.0992    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.9764    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.5617   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.4061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6374   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -1.4871   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -2.0142    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    0.7980   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.2444   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -0.9532   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.9531    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -2.0089   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -2.0086    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.4795   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    2.8896    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  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
  6 12  1  0  0  0  0
  7  9  2  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
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10383

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.28
12 0.15
13 0.15
14 0.15
2 -0.36
21 0.45
3 -0.53
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000288F00000002

>  <PUBCHEM_MMFF94_ENERGY>
44.2397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17401486447258024565
12423570 1 16244599519442516713
12716758 59 18124872353011172778
13380535 76 17836921205193742550
161256 15 18341329015178020272
16945 1 18266740186279683972
19021347 4 17763183535950841529
193761 8 18410856568377988868
20645477 70 17832977627007154159
20871998 184 18201435835714861014
20871998 22 18341337781053433502
21040471 1 17978510828161938848
23552423 10 18259989266827160598
23559900 14 17767405683211156878
241688 4 18410293631224697065
2748010 2 18339353175381426637
81228 2 18336831896366071369

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.92
2.49
0.59
0.97
1.41
0
-2.9
0
-0.97
0
0
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.517

>  <PUBCHEM_SHAPE_VOLUME>
121.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_317-3,5-dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one_119838
 OpenBabel03282619383D

 18 18  0  0  1  0  0  0  0  0999 V2000
    0.7174   -1.6460    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -0.5487   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.9994   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    1.8217   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.5519    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6378   -1.6204   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.7759    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.4193    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.7688   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.5794    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -0.7176    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -2.6070   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.4790   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -1.1601   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.1071    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    0.3827    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.1043    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.6759   -0.1196 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  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119838

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
10 0.14
17 0.4
18 0.45
2 -0.68
3 -0.53
4 -0.57
5 0.34
6 0.28
7 0.49
8 -0.06
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 8 9 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>
18

>  <PUBCHEM_CONFORMER_ID>
0001D41E00000001

>  <PUBCHEM_MMFF94_ENERGY>
11.6147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336828602205218397
16945 1 18410014338028133858
18185500 45 17979917438314388735
193761 8 17546446042920723090
21040471 1 17906172854216124792
23552423 10 18046345498706265582
241688 4 18050572832951906058
2748010 2 18124035619993174934
29004967 10 18335145279920527794
5084963 1 18202847655704851714
66348 1 18123467185397892144

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.06
1.93
0.61
0.43
0.49
0.01
-0.44
0.04
-0.05
-0.13
-0.01
-0.05
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
372.041

>  <PUBCHEM_SHAPE_VOLUME>
105.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 316-3,5-Bis(1,1-dimethylethyl)-4-hydroxy-2-4-cyclohexadien-1-one (101152620)
 OpenBabel03282619383D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.0166   -1.6327   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.4590   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.6314    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -0.6284    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.6767    0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2690    0.1362    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.1398    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -1.5884   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -1.4365    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.3458    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    0.2299    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -0.9864   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -1.9141    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.4729   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.4764   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    2.2346   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.2118    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -1.1173   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -2.5256   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -1.9017   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -2.2432    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.7948    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -1.9102    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -0.2110    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    1.0377    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.9092   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    1.0522    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.6402    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -0.3775    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.0972   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -1.6972   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -1.4518   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -2.4205    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.7081    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -2.6568    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    2.1039   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    2.0825   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.1487   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 38  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  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  7  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  1  0  0  0
  6 14  2  0  0  0  0
  7 15  2  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
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101152620

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
14 -0.14
15 -0.14
16 0.54
2 -0.57
3 0.14
36 0.15
37 0.15
38 0.4
4 0.14
5 0.56
6 -0.28
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
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>
1

>  <PUBCHEM_CONFORMER_ID>
0607776C00000001

>  <PUBCHEM_MMFF94_ENERGY>
54.2166

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334012795992162283
10618630 7 18337114479576186966
10967382 1 18410577300871478435
11132069 177 18200588103453961778
11680611 10 17827074013916181722
12251169 10 18339090383944989987
12382932 28 18411984650006444163
12524768 44 18342173409848117854
12553582 1 18408603647456195490
12759256 9 18196935693356633565
13140716 1 18339078181431517512
13172582 1 18271807951220253970
13538477 17 17898288291009553712
14022347 108 18191609478764548411
14181834 199 18192982949023299709
14252887 29 18341907298054016186
14993402 34 18343015639981435582
15309172 13 17988929980540438854
15375462 189 18113340820697718875
15490181 7 17329153468549300457
15490181 8 17112405075045237224
15848700 24 18343014471966407477
16945 1 18113334219348626755
17990270 104 18267309900912176075
19591789 44 17111863011464911892
19868273 325 18410294687770827349
20361792 2 18412257350502060551
20510252 161 18269274547739283544
20525323 117 18340483357433791411
20645477 70 18122620828323736663
20711985 344 18194128408348149950
20871998 184 18198622138030157948
20871998 22 18340779173211377350
21501502 16 18266740178090578664
21524375 3 17185033306780132912
22344851 262 18131635569482721607
22721475 48 18413108355269296874
22802520 49 17840595799092729118
2334 1 18410854377807329476
23388829 49 18271240620394987557
23402539 116 18412818088895652902
23419403 2 14107298860980952166
23463225 33 18410295804414682505
23557571 272 18341620252931847596
23559900 14 18195806276694735654
2748010 2 18411973650637695772
31174 14 17974304401954388899
3312278 4 18187085065746702202
34934 24 18409442604971924912
352729 6 17761207717840496460
5902787 121 18188489189160807443
6992083 37 18131637789822493239
7364860 26 18125162898579374697
74978 22 18337107994518571843
81228 2 18194684769669167873

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.48
2.58
1.06
0.02
2.01
-0.05
-2.15
0.37
0.05
-0.06
-0.06
-0.57
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
653.639

>  <PUBCHEM_SHAPE_VOLUME>
184.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 315-3,5-bis (1,1-dimethylethylphenol (70825)
 OpenBabel03282619383D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.0408   -3.4606    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.7164    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.0202   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.0178   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.6901   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    1.6507   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    1.6515    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.1406    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    1.6278    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.6297   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.1833   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -1.3916   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.7744   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    2.1848   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    2.4104   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    1.0513   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    2.4114    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    2.1854    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    1.0526    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    0.4672    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.7771   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -0.7768    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    2.1457    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    2.3970    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    1.0355    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    2.3993   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    2.1474   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    1.0388   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.4271   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -0.8220    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.8211   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.9628   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -2.0069    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -3.7702    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 37  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  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  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 14  2  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
  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 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 15  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70825

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
14 -0.15
15 0.08
16 0.15
2 0.14
3 0.14
35 0.15
36 0.15
37 0.45
4 -0.14
5 -0.14
6 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
000114A900000001

>  <PUBCHEM_MMFF94_ENERGY>
57.3471

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338794503189149398
11132069 177 18337387253218096897
12500047 106 18339634650975270216
13140716 1 18410855412889115067
13380535 76 18410856559645545038
13538477 17 17971189468105955782
13764800 53 18266466588204357841
14614273 12 18334289851843170829
14648413 74 17901665964981480701
15219456 202 18043813083146764253
15309172 13 18335993016491977889
15775835 57 18410295808715132416
16945 1 18050287273540385378
18186145 218 18343585118438250724
18219364 16 18336272236542403417
19107657 9 18339375101105466332
201361 129 18056211184661662225
20510252 161 18126285474202298235
20645476 183 18115599269484684014
20645477 56 18266742557513367424
21028194 46 18409165510772263265
21524375 3 18410856559640185835
2334 1 18410293639756686943
23402539 116 18201146741360542293
23419403 2 13099424470759195149
23493267 7 17386290882913736912
23557571 272 17767690816776680212
25 1 18270686363687209012
2748010 2 18409455781863270631
305870 269 18338515214308321514
3071541 158 17902514779067645486
3071541 236 18191853737707344522
350125 39 18409737265392901602
352729 6 18338801229050250255
458136 41 18266484047436410875
633830 44 18060422391294789973
69090 78 18341324591055711302
7364860 26 18126285229442227839
74978 22 18339082717444307452
81228 2 17905885129998980995

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.63
2.6
1.04
0.14
2.08
0
-2.74
0
-0.04
0
0.01
-0.7
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.839

>  <PUBCHEM_SHAPE_VOLUME>
178.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 314-3,5,7-Cycloheptatriene-1,3-dimethanol (561621)
 OpenBabel03282619383D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0098    1.2064   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.4972    0.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.5155   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -0.1523    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    0.3591   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    0.7188    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    1.6332   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.4425    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.8273   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -2.3888    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -2.1194   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    1.5848   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.1311   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.1748    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    1.5688    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.4620    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    2.1381   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -1.8613    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.8642    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -3.4215    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -2.9444   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.7813   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.0486    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  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  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  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 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
561621

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 -0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.4
23 0.4
3 0.28
4 -0.28
5 -0.28
6 0.42
7 0.42
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
7 3 4 5 8 9 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>
000891D500000001

>  <PUBCHEM_MMFF94_ENERGY>
20.0307

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17401484248076493703
12716758 59 18342183280004568150
13839132 238 18341902874321850564
16945 1 18266452294611394034
18185500 45 17902507426041605327
193761 8 18337951177892250135
21040471 1 18410005507701876358
23552423 10 18051404068343290525
241688 4 16393801039813345411
2748010 2 18336546010574083143
5084963 1 17698707117746994617

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.17
2.71
0.78
1.54
0.42
0.01
-1.7
0.04
-0.97
-0.33
0.08
-0.16
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.048

>  <PUBCHEM_SHAPE_VOLUME>
123.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 313-3,4-O-Dimethylgallic acid (74709)
 OpenBabel03282619383D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.6174   -0.7108   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    1.8581    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -2.8254   -0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.5187    0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -0.6643   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.4881   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    0.8068    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -0.0336    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.5558   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    1.0341    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -1.3286   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    0.2035    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -0.3393    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    2.5246   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.0557    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -2.1653   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    0.6517    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.3610    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.0578    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.8324   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    2.9642   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    3.3272   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -3.4324   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.6678    0.3055 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 14  1  0  0  0  0
  3  9  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 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74709

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.36
23 0.45
24 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.08
7 0.08
8 0.09
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
000123D500000002

>  <PUBCHEM_MMFF94_ENERGY>
59.3869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411413990956277168
11132069 177 18272367615523570658
11206711 2 18411413999250611733
11680986 33 17835520423106444771
13140716 1 18122626321016799994
13380535 21 18122356674469764301
13380535 76 18047743811224694013
14325111 11 18411136905472890928
14614273 12 18263363594998484717
14648413 74 17905609895809958019
15219456 202 18196096542751875071
16945 1 18410285947633679686
17844478 74 18334021600664576033
193761 8 17907299853745488403
20510252 161 18272089387742901384
20588541 1 18271533094793538127
20645477 56 18341893022099604352
20871998 184 18409733945667946981
21501502 16 18120648033642689603
21524375 3 18117833300665361005
2334 1 14807975096933531902
23402539 116 18270952535627138935
23419403 2 15890190663896488994
23559900 14 18201439113882696574
25 1 17833260931038137069
2748010 2 18267588991992049054
45790113 53 18411138017721565248
6333449 129 18338513045355456004
81228 2 18195795495466836883

>  <PUBCHEM_SHAPE_MULTIPOLES>
258.77
4.95
2.42
0.76
2.46
0.01
0.01
0.82
0.79
-1.18
-0.6
-0.4
0.11
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.631

>  <PUBCHEM_SHAPE_VOLUME>
147.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 312-3,4-Methylenedioxybenzoic acid (7196)
 OpenBabel03282619383D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.0888   -1.5137    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.7740    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -1.5157   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.6663    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.6271   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    0.6792   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.9474   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    0.1057   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -0.6188    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    1.7373   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    1.4404   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -0.1802    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -1.9913   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.8198   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -0.8196    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    2.7649   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -1.6980   -0.0009 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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7196

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.15
16 0.15
17 0.15
18 0.5
2 -0.36
3 -0.65
4 -0.57
5 0.08
6 0.08
7 -0.15
8 0.09
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
5 1 2 5 6 9 rings
6 5 6 7 8 10 11 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>
00001C1C00000001

>  <PUBCHEM_MMFF94_ENERGY>
32.0083

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.735

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335979783454944625
10219947 1 18272934912010256159
10857977 72 18339913887598695696
11471102 20 18410006628799136549
11769659 78 18410849975502676899
12032990 46 18411144631813146790
12897270 3 18410011018086764974
12932764 1 17312812771597629287
14128692 85 18411703209415812933
14325111 11 18410574015305983937
16945 1 18410856564019321796
17844478 74 17894919516273414293
193761 8 17402050501081181792
20201158 50 18408602548007838571
20645477 70 18412258407380955399
20871998 22 18199193888693426134
21501925 9 18339068401859250723
23402655 69 18268696252643186829
23463225 33 18409448055375100742
23552423 10 18260832613271965469
2748010 2 18410854373501449060
3312278 4 18411141341904868097
528886 8 18411976962036005235
53812653 166 18271519896628082704
63268167 104 18412268345560400617
8809292 202 18260272949090273915

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.9
1.62
0.58
1.18
0.17
0
-0.98
0
-0.05
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.234

>  <PUBCHEM_SHAPE_VOLUME>
120.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 311- 3,4-Methylenedioxybenzoic acid (460895)
 OpenBabel03282619383D

 55 57  0  0  1  0  0  0  0  0999 V2000
    1.3477    0.0389    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.4643   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -3.7141    0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.4273   -3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -3.2712    1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.9712   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.3368    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.4609    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    2.7092   -1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -1.3005    1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793   -0.8867   -1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    1.5234    2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    0.5277   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -0.0453    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -2.5078    0.0674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0354   -0.0168    0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276    0.3353   -0.7916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5796   -1.4126    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.7458   -1.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2247   -2.1239   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -2.9318    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.2395    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.4194   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    1.0505    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    1.0305   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -0.0456    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    1.9774   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.4647    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    0.2483   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    1.8004   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -0.2225    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   -0.1156   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828    1.1007    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    0.7004   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3346    0.3106    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    0.6822    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    1.2851   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -1.6568    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.3894    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -0.7709   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -2.8758   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.1462   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -3.8717    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.3420   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.5494    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -0.7678    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    2.8316   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    2.0770    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -0.0826   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    3.4006   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -1.2647    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937   -1.0414   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    2.0581    2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    1.2620   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411    0.3394    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 43  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 30  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 35  1  0  0  0  0
 14 55  1  0  0  0  0
 15  3  1  1  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  6  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  1  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 33  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  2  0  0  0  0
 29 49  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
460895

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 -0.53
15 0.34
16 0.28
17 0.28
19 0.28
2 -0.43
21 0.66
22 0.63
23 0.63
24 0.09
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 0.08
33 0.08
34 0.08
35 0.08
4 -0.68
43 0.4
44 0.4
45 0.5
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.45
51 0.45
52 0.45
53 0.45
54 0.45
55 0.45
6 -0.57
7 -0.57
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <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>
196

>  <PUBCHEM_CONFORMER_ID>
0007085F00000001

>  <PUBCHEM_MMFF94_ENERGY>
102.0739

>  <PUBCHEM_FEATURE_SELFOVERLAP>
91.438

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18333450954562445844
10674148 151 17632579345290885384
10930396 42 8717977553800274044
11007060 377 18129380569354249857
11421498 54 17917149390613205777
11991303 11 17895197769566211018
1200032 147 16987180257502486699
12422481 6 17458063780680969055
12516196 113 13984378877049777125
12597179 24 18343590654503668998
12664476 115 9079123251056401883
13782708 43 16734100120912960754
14028597 1 17988364762907212872
1454969 45 18335698364998610973
14790565 3 18409448106946707640
14840074 17 18040148543877208797
14856354 85 18131069372739668941
15064986 266 18043539520095794682
15131766 46 15504084400568139116
15183329 4 18343017809193192332
15849732 13 17313103076942841444
16112460 7 18130787918779677640
19319366 153 17822563984955047064
23522609 53 18198647538594347753
249057 3 18261114106621198156
3178227 256 18410016558927380409
3411729 13 18269843029473067859
392239 28 18336262354012598387
4093350 32 17060065787405775327
4340502 62 18408605837979343110
469060 322 13262954204341556786
504579 68 17774989186553132469
59755656 215 17203614774143040597
59755656 520 18342172301889013279
6081469 158 13479121380921943984
6669772 16 18343306937976127030

>  <PUBCHEM_SHAPE_MULTIPOLES>
638.11
16.96
3.16
1.7
5.65
2.53
-0.55
-8.59
1.39
-2.1
0.46
0.92
0.2
-2.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1396.946

>  <PUBCHEM_SHAPE_VOLUME>
341.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 310-3,4-dimethylcyclohexanol (97960)
 OpenBabel03282619383D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.9445    0.4088   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.8265    0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1943   -0.5431   -0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6707    1.1642   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.6416    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.0623    0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2339   -1.2829   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    1.9646   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.9588    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.7661    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.4684   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.3383   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    2.1081    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -2.5891   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.8098    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.0130    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -2.0636    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.2593   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    2.0237   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.8337    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    2.9284    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -1.9618   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -0.9700    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -0.2797   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.2590    0.3048 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  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 11  1  6  0  0  0
  4  6  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  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
97960

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
25 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00017EA80000000C

>  <PUBCHEM_MMFF94_ENERGY>
11.8543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410572894303832325
12897270 3 18411134761861989807
16714656 1 18339926029566258214
16945 1 18339355370062222506
18185500 45 18051409861927183583
193761 8 18194682553587232267
21040471 1 18122904231107454944
23235685 24 18338513148460771946
23402655 69 18268974429190411837
23552423 10 18261959522654715958
241688 4 18265900150737479058
2748010 2 18267868289420379574
29004967 10 18336549429452420819
5084963 1 18201722876842359178

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.2
1.93
0.65
0.64
0.22
0.01
0.1
-0.02
-0.72
-0.06
-0.02
-0.01
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.4

>  <PUBCHEM_SHAPE_VOLUME>
109.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 309-3,4-Dihydroxybenzoic acid (72)
 OpenBabel03282619383D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2020    1.8803    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.7136    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.9893    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.2781   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.0540   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.0307   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.8134    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -1.3559   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.4886    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.5733   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.1723   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    2.0508   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.2288   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -2.5926   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.5456    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.6729    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.8258    0.0033 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  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  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  9  2  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
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 -0.15
7 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
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>
12

>  <PUBCHEM_CONFORMER_ID>
0000004800000001

>  <PUBCHEM_MMFF94_ENERGY>
28.6331

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18336835302671133059
12897270 3 18410291414984505855
12932764 1 17561077042540958214
13380535 76 18194679268264006191
14325111 11 18410575067668014436
16945 1 18338797939104723367
193761 8 17906452121806557059
19973954 147 18410857668058070932
20871998 184 18129105700211345943
21040471 1 18338798914115034084
23402655 69 18196635334511613901
23552423 10 18333170557343035926
2748010 2 18339081488582254237
369184 2 18342455962840410370
5084963 1 18272652337590515546

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
4.24
1.7
0.58
1.19
0.16
0
0.25
0
-0.41
0
-0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.298

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_308_CID_8768
 OpenBabel03282619383D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1556   -1.7301    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.9666   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.2101    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.1944   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.7760    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.1621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    0.5778    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    1.1595   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.5456    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -0.5970   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -2.2199   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.9307   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    2.6037    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.6815   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.2850    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    1.9384   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  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
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8768

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.42
11 0.15
12 0.15
13 0.15
14 0.06
15 0.45
16 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0000224000000001

>  <PUBCHEM_MMFF94_ENERGY>
22.3318

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8104693688050254116
14325111 11 18410856585794682721
161256 15 18338800013858783604
16945 1 18338516446974634213
193761 8 17978228262184387744
20645477 70 18411412887529646479
20871998 22 18127416635660797798
21040471 1 18050568735510822880
23235685 24 18336540633264472320
23402655 69 18340753876803784685
23552333 60 18342740697670873336
23552423 10 18189057512213079270
241688 4 18120094987657266160
2748010 2 18265891367550626596
29004967 10 18334017224045461137
5084963 1 18200872859759488242
528886 8 18339637948845365993
63268167 104 18412829088127400601

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.9
1.6
0.59
1.87
0.07
0
0.09
0
-0.75
0
0.02
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.038

>  <PUBCHEM_SHAPE_VOLUME>
105.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 307-3,4-Dicaffeoylchina (6474309)
 OpenBabel03282619383D

 61 63  0  0  1  0  0  0  0  0999 V2000
   -1.4630   -1.2189   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -2.0992    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.8532    0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -4.1904    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -6.0254   -0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -4.8233    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -0.3198   -2.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -2.7703   -1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    6.1642   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725    2.0536   -1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    6.6616    1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    3.0592    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -3.9071    0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9586   -2.4306   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0505   -3.0537    0.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1189   -3.3911   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -3.5167    1.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7663   -4.4826    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -4.9384   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.2504   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.0704   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.9180   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0306    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    2.0137   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.8040   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    3.2325   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.2074   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    4.1355   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    0.6611   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    3.4830    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.7111    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    5.2888   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    1.6190   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    4.6366    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.6686    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    5.5394    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.1227    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.2094   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -3.9388   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -4.2312   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -2.8834   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -2.6535    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -5.4289    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -4.7314    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -2.4399    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -4.4745    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -6.7124   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    0.8238    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.4736    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    2.0413   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.3770   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    3.9432   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    0.2716   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.8191    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    0.3729    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    4.8220    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    2.0499    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    5.8286   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    1.5963   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    6.6669    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8990    3.2899    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  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 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
  9 58  1  0  0  0  0
 10 33  1  0  0  0  0
 10 59  1  0  0  0  0
 11 36  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13  3  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  1  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 34  2  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6474309

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 0.34
14 0.28
15 0.28
17 0.28
19 0.66
2 -0.43
20 0.71
21 0.71
22 -0.14
23 -0.14
24 -0.18
25 -0.18
26 0.03
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
33 0.08
34 -0.15
35 -0.15
36 0.08
37 0.08
4 -0.68
45 0.4
46 0.4
47 0.5
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.45
59 0.45
6 -0.57
60 0.45
61 0.45
7 -0.57
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 5 6 19 anion
6 13 14 15 16 17 18 rings
6 26 28 30 32 34 36 rings
6 27 29 31 33 35 37 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
37

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
51

>  <PUBCHEM_CONFORMER_ID>
0062CA4500000001

>  <PUBCHEM_MMFF94_ENERGY>
96.316

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.279

>  <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17905050253730409011
10937287 8 18266736874738592466
11059845 2 18121468347238534634
11062273 29 8970323198540814323
11505856 67 18340758278664922717
12677640 9 18337396044679588109
12788726 201 18261663887150277475
14251764 75 18196655086053734456
14565420 104 18047754797698601433
14705955 166 18337666546567705698
15142526 21 18123469371905543501
15274700 21 18343306998237349865
15400415 2 18194401087174874988
15419008 47 17984705786385105154
15513586 35 16952836092412316612
15968369 153 17982165936121513884
15980000 95 18122064475534774263
16096371 109 17545043706556424329
16992779 147 17406565705927244273
20238998 120 18122904498113345903
20691028 202 18338233752887335420
21133410 62 18196948681291031472
21927370 108 17975989970080733771
27425 322 18053382102525242975
283562 15 18187920741718604715
354706 132 18408893932376623532
44280116 191 17908150876469048072
5171179 24 17617076441687913287
5223283 242 9726191315390285801
57527585 21 18199164296010353767
6058803 2 18188751882868746194
6201320 215 18339913922791845104
6673363 416 17977397350160697940
9555976 147 18192124115364269354
9849439 229 18265048042390916588
9961470 85 18268708312779250860

>  <PUBCHEM_SHAPE_MULTIPOLES>
691.01
17.4
11.89
1.62
40.58
2.9
0.17
27.49
-0.54
-28
2.81
0.13
0.33
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1485.294

>  <PUBCHEM_SHAPE_VOLUME>
376.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 306-3,4,5-Trihydroxy benzoic acid (Gallic acid) (370)
 OpenBabel03282619383D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1158   -0.0411   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.3803   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -2.4076   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.1764   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    1.0917   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.0417    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.0142    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.2075    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.2081    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    1.2354    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.1801    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    0.0708    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    2.1912   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.1299    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    0.8760   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.1216   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -2.2390   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -1.1460   -0.0016 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  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  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
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
370

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 -0.15
12 0.63
13 0.15
14 0.15
15 0.45
16 0.45
17 0.45
18 0.5
2 -0.53
3 -0.53
4 -0.65
5 -0.57
6 0.09
7 0.08
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0000017200000001

>  <PUBCHEM_MMFF94_ENERGY>
30.8768

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

>  <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18051971721354596008
14325111 11 18338516460028510049
16945 1 18410855451559378181
17990270 104 18410011009597330035
193761 8 17473825503503695104
19973954 147 18410576176043876937
20201158 50 18408039593896548051
20645477 70 18341327877449731991
20871998 22 17982454793524611246
21040471 1 18050568748591052992
23402655 69 18268696231142028549
23552423 10 18410013251696547239
241688 4 17906173949585649520
2748010 2 18121222244747179476
5084963 1 18202004381836381145
528886 8 18411413994886858003
53812653 166 18341888580633831064
63268167 104 18338802204213028849
7364860 26 18343019986635823974

>  <PUBCHEM_SHAPE_MULTIPOLES>
217.61
4.15
2.08
0.57
2.09
0.04
0
-0.07
0
-1
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.41

>  <PUBCHEM_SHAPE_VOLUME>
120.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_305-3,4,5,5,7-pentamethoxyflavone(493376)
 OpenBabel03282619383D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.6476    0.6352   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -1.9682    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    2.5313    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -1.9707   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    2.6536   -0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.5282   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -2.9983    0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.7201    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.4755    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    0.4927   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.2124    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.9026    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -0.8069    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.6967    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -1.2228   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    1.0480    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6289   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.2966    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -0.9744   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.5465   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.3313   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    0.2854   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -2.2353    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    3.5081    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -2.0751   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    0.2735    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    2.4998   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -2.5604    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.2090   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.8009    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    2.5766   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749    0.2094   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781   -3.2759    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763   -1.5865    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -2.0888    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    4.4284    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    3.2178    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    3.7441    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -1.1589   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -2.2762   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.9092   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    0.5156    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    0.9027    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357   -0.7826    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    3.4782   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572    1.8081   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    2.2177    0.2085 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 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  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 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
493376

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
2
7
3
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.03
12 0.47
13 0.08
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.36
5 -0.36
6 -0.36
7 -0.57
8 0.09
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
0007874000000004

>  <PUBCHEM_MMFF94_ENERGY>
132.4075

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18263064643783990568
10411042 1 17829895683356682923
10835480 77 18343295964429500968
1100329 8 16969984762499664192
11045977 3 18410856538265297149
11545043 162 18333734628134981881
12107183 9 17898836964323164618
12236239 1 16877939464682347770
12403259 415 18410298016681529609
13073987 5 18187079555335712922
13402501 40 18411133606716721556
13544592 145 18411143498158006822
13583140 156 18272087231516032590
15081414 286 18130516284041773328
15183329 4 18268712714640557822
15196674 1 18409166606131335599
15361156 5 18118696649480323334
17844677 252 18335988657015718009
20645477 70 17775011155015575814
21033648 29 18341320171608347121
21065198 57 18410854399466496458
21133410 127 17901093432561832517
21236236 1 18408885140514634295
21279426 13 18339928103935430559
21315763 129 18338230569920098432
21421861 104 17532355484406049482
221357 26 18199464377012236716
22289505 5 18343582924369365100
22393880 68 18335701611482469431
23559900 14 18342452617150622616
2747138 104 17969236688843837123
3004659 81 18115878391490008958
3298306 158 18341616953780533199
335352 9 18337669698862905886
350125 39 18338239387678004096
4015057 19 18200861981061222253
4073 2 18259988179978934418
4214541 1 18409165523699330705
5104073 3 18407758127530722411
5281201 14 18342462551573378734
5283173 99 18409727365677894329
59755656 215 18264772052123944207
633830 44 18339348708815814687
90127 26 18334862731449822147
9709674 26 18340488958066254022
9995097 60 18342736347254078642

>  <PUBCHEM_SHAPE_MULTIPOLES>
514.56
15.17
3.34
1.12
1.47
1.12
-0.14
2.8
-0.89
-1.51
0.37
0.6
-0.36
4.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1117.741

>  <PUBCHEM_SHAPE_VOLUME>
282.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_304-3,4,3-tri-O-methylellagic_acid_11674590
 OpenBabel03282619383D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.8431    2.2183    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -2.3793   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.8426    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -0.7193    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    0.5583   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.0035   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -3.7939   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    3.6328    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.1861   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    0.0250   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.4717   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    1.3107   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    0.9098    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -1.0708   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    0.7567    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.6470   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -0.9177   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.4860   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.5315    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -2.6486   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    2.4876    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634    0.3705   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    2.0156   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -0.8503    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.6058    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.6427   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.4818   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -1.6956   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    1.5659   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    3.0896   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756    1.5991   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860    0.0494    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -1.7289    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290   -0.9797    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    0.7201    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -0.3198    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    1.4638    1.6786 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 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11674590

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
11 0.09
12 0.09
13 0.08
14 0.08
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.23
20 0.63
21 0.63
22 0.08
23 0.28
24 0.28
25 0.28
26 0.15
27 0.15
28 0.45
3 -0.36
4 -0.36
5 -0.36
6 -0.53
7 -0.57
8 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
00B223DE00000001

>  <PUBCHEM_MMFF94_ENERGY>
123.3792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.882

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338519629603293124
10675989 125 17181356016365066749
10906281 52 18269574877885894588
10967382 1 18411139160072187062
1100329 8 18267585903958009994
11112241 14 16771518906661315376
12035758 1 18339363075317863834
12236239 1 17749105587428577440
12403259 226 18408603690986156037
12553582 1 18411412951631902140
12838862 33 18339623620818992920
13140716 1 18122628257994315802
13402501 40 18410293592506505589
138480 1 17690280408876457623
13862211 1 18410569621602088302
14790565 3 18410865351607390140
15042514 8 18120659290831892899
15081414 286 18342749506954921068
15196674 1 18410575046077049022
1601671 61 18410292501780335520
16728300 4 17678995163542415850
16945 1 18194964281845395367
1813 80 17385725786072435604
19591789 44 18410857620518122583
20028762 73 18129945718938094863
20510252 161 18272089345014650984
20642791 178 18261969504127648309
20739085 24 18194147164449505729
20905425 154 17909835327517241078
21033648 29 18130211727214748817
21267235 1 18410303527003400478
21279426 13 18266178331421513398
21421861 104 17683809813016301777
22182313 1 18340783554136347159
2334 1 18411140242234991198
23366157 5 17682390696262665308
23402539 116 18343010104132380020
23559900 14 18342739573228315534
2748010 2 18411141311697698215
3178227 256 18336278928639332851
335352 9 18339363079512558590
34934 24 18338789022789657140
350125 39 18337678611152289653
3680242 22 18335139748292664818
5104073 3 18337955580059149419
59755656 215 18339925918725530862
7832392 63 18268709600926743094
9709674 26 18340211876751552846

>  <PUBCHEM_SHAPE_MULTIPOLES>
467.53
9.45
3.41
0.77
1.19
0.32
-0.12
-1.15
-1.86
-0.44
0.34
-0.27
-0.04
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1055.945

>  <PUBCHEM_SHAPE_VOLUME>
245.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_303-3,4-dichlorobenzonitrile_81051
 OpenBabel03282619383D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.0799    2.1784    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.8365    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.3071    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.0846   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.0034   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.7911   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.3846    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.5090   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5969   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    0.1314    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.0171   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -2.2427    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.6167    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  3  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  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81051

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.48
11 0.15
12 0.15
13 0.15
2 -0.18
3 -0.56
4 0.07
5 -0.15
6 0.18
7 -0.15
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_CONFORMER_ID>
00013C9B00000001

>  <PUBCHEM_MMFF94_ENERGY>
17.7022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410852161846707365
12032990 46 18265902526055288827
12932764 1 17489295395888661366
13024252 1 12035721024654081526
13380535 21 18196946469540348941
13380535 76 18266453200970578965
14325111 11 18410573946908286560
15310529 11 14692304910228507415
16945 1 18410575123344346727
193761 8 18050568447943387751
20871998 184 18272374212725401079
21040471 1 18266741281396078692
21501502 16 18265891350423524283
23235685 24 18410005559178167391
23402539 116 18341320180203445927
23402655 69 18268692932760048157
23552423 10 18189899708029142154
2748010 2 18267308620906400967
369184 2 18201436999793234330
5084963 1 18202284731510554760
6333449 129 18413105030938534789
68250623 7 18192148200749645171

>  <PUBCHEM_SHAPE_MULTIPOLES>
204.55
4.61
1.86
0.62
2.31
0.46
0
0.36
0
-1.29
0
-0.05
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.978

>  <PUBCHEM_SHAPE_VOLUME>
119.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 302-3,3-Dimethylhexane (11233)
 OpenBabel03282619383D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.6872   -0.4746   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.1848   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    0.7282    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.8580   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -1.6822    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.1433    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    2.0045   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.3238   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.6340   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -1.0642   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.9625    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.4376    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.0842   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -1.0145   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.7863   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -2.5435    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.9936    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -1.4483    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.6586    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    1.0626    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.8554   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    2.7864    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    2.3809   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    0.5628    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    1.1401   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -0.5903   -0.7670 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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11233

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
1 8 hydrophobe
3 1 4 5 hydrophobe
4 1 2 3 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>
00002BE100000001

>  <PUBCHEM_MMFF94_ENERGY>
11.8288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
21.213

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12230902918797603194
12932741 1 18334867125422898663
12932764 1 18261393304826891727
137420 1 11043522359046248880
14128692 85 16486707856783716094
170605 34 18341889757491825665
20653091 64 18342177713431553633
21028194 46 18125441070778943312
21040471 1 18194116558538824016
23552449 11 18337942390546963451
24536 1 17703778198576280007
29004967 10 18265894666038056610
5084963 1 18050821588973166064
5943 1 15694111706009980458
68250623 7 18125148583849022470

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.26
1.68
1.05
3.49
0.37
0.08
0.77
0.38
-1.17
-0.24
-0.35
-0.29
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
291.387

>  <PUBCHEM_SHAPE_VOLUME>
111

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 301-3,11-Tetradecadien-1-ol (5364465)
 OpenBabel03282619383D

 41 40  0  0  0  0  0  0  0  0999 V2000
    4.7573    1.6049   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.6960    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.7025   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -2.8452   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.6562    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -1.5822   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -0.6953    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.0922   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    0.7307    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    0.1207    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    1.4673   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.6160    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    2.8901   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    1.8717    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    2.9683   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -2.4028    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -3.6824    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -1.9885   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.7061   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -3.6472   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -3.1841   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -1.3670    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910   -2.6604    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.7962   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -1.8120   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -1.0247    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -0.7510    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.7713   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    1.1763    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.7971   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    1.0226   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    0.8317    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -0.1644    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    3.3984    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    3.4244   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    2.6766    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    2.2179    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    2.4919   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    2.4757   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    4.0139   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.4341   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 41  1  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 10  2  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  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
 11 13  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
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364465

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 -0.29
12 0.14
13 0.14
14 0.28
28 0.15
29 0.15
30 0.15
31 0.15
41 0.4
6 0.14
7 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 15 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>
0051DAF100000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.4288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 18338510820751943407
12596602 18 16588873515353891672
14251764 38 18266447724771498369
14466204 15 18048310042776411522
14957384 54 18263347136530838938
20621476 13 18123179108988453957
20621476 82 18335419080128238561
23590187 86 18339923710399995505
3187 122 18188216532400548651
3524813 1 18340774723857341347
54672768 99 18194681462876815056
8050 44 18341052900457632171
9862522 239 18199452411506980962

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.88
4.05
1.3
3.9
0.53
-0.05
6.18
1.89
-0.99
-1.22
0.15
-0.07
2.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.181

>  <PUBCHEM_SHAPE_VOLUME>
192

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 300-3, 7-dimethyl-2, 6-octadienal (2, 6-octadienal, 3, 7- dimethyl ) (8843)
 OpenBabel03282619383D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.9102   -1.3533    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.8055    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    1.6169    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.8320   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.2455    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6399    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.9377   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -0.0609    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.9720    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.4332   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.9782   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8297    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.7118    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.8708   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    2.3458    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.0304    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    0.6848   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    0.2946   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.9688   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -2.0815    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -2.7858    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.0935    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.5197   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.5393   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.1975   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.0994    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -1.2869   -1.2367 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 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  8  2  3  0  0  0
  5  6  2  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
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  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 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8843

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
16 0.15
2 0.14
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000228B00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.2141

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16298395647140465504
14115302 16 18046345223807376684
14252887 29 17917438665213562858
15276787 5 13182747987569069078
18186145 218 13840268069908732045
18522851 12 18194705703460951482
18522851 268 17531806844687676022
19766037 51 18337122231855201051
20201158 50 18335415815626072170
20281407 28 18334858324855444251
20645477 70 18200308961235525063
20711978 78 18057873826394310081
20711983 138 18200022928728710113
20820808 20 11891599257078783405
20871998 22 18202569470862928784
23500284 5 18269556052690821707
23557571 272 17458888405869947212
528862 383 18057882639619592308
58734985 102 17313950860537541829
59915604 170 15575009406490709748
81228 2 17413303564690091040
94968 8 18337677519650367307

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.42
1.93
1.21
1.77
0.02
0.51
-4.01
0.13
-0.12
-0.4
-0.38
0.17
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.401

>  <PUBCHEM_SHAPE_VOLUME>
138.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 299-3-(Prop-2-enoyloxy)dodecane (543279)
 OpenBabel03282619383D

 45 44  0  0  1  0  0  0  0  0999 V2000
    3.2151    0.0197   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    1.0895    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.5971    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.7808    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -0.3922   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.9042    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -0.1707    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.1112    0.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5599    0.0007   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    0.2490    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -2.3939   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    0.4934   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -2.6348   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3752    0.7214   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.0462    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    2.1173   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    3.2478   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.2707    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.4738    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -1.6773   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.0667   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -1.2687   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.4719   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -1.7391    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.0070    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -1.0231    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.7196    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -1.2150    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -0.8936   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    0.8417   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367    1.1160    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.6127    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -2.3542   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.2582    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393   -0.3671   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    1.3667   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -2.6962   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -1.8298   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -3.5756   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3243    1.5945    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1696    0.8942   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6530   -0.1487    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    1.9721   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    4.0339   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    3.4227    0.5112 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  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 11  1  0  0  0  0
  8 28  1  1  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 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
 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>
543279

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
15 0.71
16 -0.14
17 -0.3
2 -0.57
43 0.15
44 0.15
45 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
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>
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>
00084A2F00000001

>  <PUBCHEM_MMFF94_ENERGY>
10.4085

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
125118 31 18260265214719577373
13533116 47 18202000997708210767
13836976 161 17917994949657796758
13955234 65 17749660784328084299
14170010 4 18342175545333256282
14251732 16 18187648050898586435
14461889 52 18041844034041892283
15183329 4 16559034879201066417
155225 6 17607255534275945260
16079462 125 17313093156254033821
17844677 252 18338521820595854525
18222031 100 14476960099536938939
19427546 62 18408323314920186682
20157964 124 18410293609702205511
20281389 69 17749667395158022861
20645477 70 18201440229466833398
220451 1 17489867146974020319
23081809 10 17632577124776884723
23522609 53 17631755811013409057
23532345 1 18409169934963124706
270888 7 18118123812929093444
2916195 48 17748823034378009345
29717793 49 18059575741924812231
3004659 81 18059574637701797486
34797466 226 18410012122626622159
5312510 48 18338517563983434953
6025842 7 18343867706101784638
6327066 14 18120377811908361724
90127 26 18187936027991494721

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
19.17
2.65
1.04
44.43
0.96
-0.06
8.21
3.71
-7.63
0.93
-0.69
-0.14
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.619

>  <PUBCHEM_SHAPE_VOLUME>
213.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 298-3-(4-hydroxyphenyl)-2-oxo-2H-chromene-6-carbaldehyde (135438098)
 OpenBabel03282619383D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1364   -1.7936    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    2.2585    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.3949   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    1.4335   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.5635    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.7856    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    0.9030    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -0.0673    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.5000   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.2141    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -1.5005   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.0871   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -0.2681   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293    0.2786   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.5669   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -2.2725    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.8293   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052   -0.5834   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.5691   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.4111    0.0668 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  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  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  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
135438098

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.15
11 0.71
12 -0.15
13 -0.15
14 0.5
15 0.15
16 0.15
17 0.15
18 0.15
19 0.06
2 -0.53
20 0.45
3 -0.57
4 -0.57
5 0.03
6 0.08
7 0.05
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 acceptor
6 1 5 6 7 8 11 rings
6 5 6 9 10 12 13 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>
08129F1200000001

>  <PUBCHEM_MMFF94_ENERGY>
45.1032

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340203098001722136
10967382 1 18410855417189044832
11132069 177 18412821400199231216
11471102 20 18337948983232215533
12382932 28 18340767134555235936
13140716 1 18410011069626405386
13380535 21 18410585006169505446
13380535 76 18412823555935417983
13897977 150 18411978100197258652
14144814 61 18410856529664871352
14325111 11 18410293631245802148
14911166 2 18339928108472828646
15442244 35 18337950078591404674
15775835 57 18334581239303726524
16945 1 18338798918557778890
18186145 218 18269557148028976565
193761 8 17978510063636641673
20201158 50 18342739589796319894
20510252 161 18199190774504195360
20588541 1 18341334409403496108
20645476 183 17822876254383240806
20871998 184 18201443639649468775
21267235 1 18410019865693469122
21501502 16 18337388352629588742
2334 1 18266741483301772114
23402539 116 18270668788464918668
23402655 69 18269541772705524701
23463225 33 18407759248522434566
23552423 10 18189053256111427070
23559900 14 18343584045619371932
2748010 2 18339643472226173030
3312278 4 18339646740886189368
528886 8 18411414020704134546
53812653 166 18342734148151916328
6333449 129 18412260674690728935
69090 78 18412258433097589127
7364860 26 18270116795595847106
8809292 202 18335143098409600130

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.13
2.19
0.59
0.31
0.29
0
-0.77
0.07
-0.78
0
0.05
0
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.704

>  <PUBCHEM_SHAPE_VOLUME>
141.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 297-3-(3, 4,5-trimethoxybenzoate) (15956)
 OpenBabel03282619383D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9240    0.3372    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.4561    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -2.2445    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.4638    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -1.6268   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.1105    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.1804    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -1.1911    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.3526   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.9488   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -1.4226    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -0.5941   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.9629   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.4922   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.8654   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.3450    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    1.7499   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.4405    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.5609   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.0408   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.7598   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    3.5606    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    3.3927   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    4.4384   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -2.1502   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -3.2822   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -3.6806   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    1.2606    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -0.5041    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.2323   -0.8684 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 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 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
 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>
15956

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.28
16 0.28
17 0.15
18 0.15
2 -0.36
3 -0.36
4 -0.43
5 -0.57
6 0.08
7 0.08
8 0.08
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
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>
00003E5400000005

>  <PUBCHEM_MMFF94_ENERGY>
75.5674

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410011030913618561
10980938 120 18410008831985451515
11471102 20 18408880737613954295
116883 192 18052818048533091318
13140716 1 18120931964918973680
13380536 305 18193276523170854432
14178342 30 18198321030974364771
14648413 74 18263082283098357331
15042514 8 16895391690353741426
15442244 35 18269275660462535801
15490181 8 18120930878487504283
15536298 74 18271806787358138714
161256 15 18267866086487252458
16945 1 18337668732120568163
18186145 218 18267298910127977301
193761 8 18049721815621527320
20339313 130 18339646629201442867
20511035 2 17609220404772263496
20588541 1 18261395576258033698
20645477 70 18338793421406296327
20711985 365 18049720719982685309
20871998 22 18196932171657959402
21041028 32 18265048024888761129
21501502 16 18196097629563223824
21524375 3 17612299054162155137
22289505 5 18263068960337022429
2255824 54 18193554690854039629
2334 1 18337386037346719688
23402539 116 18343016744505383924
23419403 2 13779933477446714283
23557571 272 17696475083948546302
23559900 14 18268439108957089548
23598291 2 18201994392254556543
25 1 18261392303382197332
2748010 2 18193543480967992796
3060560 45 18267296719678566078
3071541 12 18121782999825372972
3071541 250 18266747883035327222
34934 24 18412538808283012717
53812653 166 18340483456186592312
54173680 148 17545036000825412955
63268167 104 18410293597149606817
7364860 26 18413669131879621595
7832392 63 18413668024215896077
81228 2 17760357795314705010
84936 182 17913206743932990025

>  <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.98
3.17
0.71
5.51
1.24
0.03
-0.99
0.43
-2.16
0.38
-0.14
-0.11
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.221

>  <PUBCHEM_SHAPE_VOLUME>
174.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 296-3- Methoxyacetophenone (11460)
 OpenBabel03282619383D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4998   -1.1429    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.7072   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    0.0561   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.8106    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.2975    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.4360   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -0.4785    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    0.4636    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8889    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    2.1457   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    3.0238   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.0806   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.0809    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -0.1288    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    0.0338    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.0337   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  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  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  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
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11460

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.06
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 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>
2

>  <PUBCHEM_CONFORMER_ID>
00002CC400000001

>  <PUBCHEM_MMFF94_ENERGY>
37.6156

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408603643245481313
10219947 1 18131070424378947550
10857977 72 18341037558765625858
12032990 46 18410580586600853978
12932764 1 17240750805319930299
14128692 85 18410015459193790308
14325111 11 18338517550902535585
16945 1 18338517439138472837
17990270 104 18264486372120945377
193761 8 17762337320277744838
19973954 147 18265052612404554065
20201158 50 18410572864254963047
20281407 28 18412266116715031898
20871998 184 18130221532772394828
20871998 22 18271537398551196558
21040471 1 17834396000694673701
21501502 16 18265618856497528285
21501925 9 18339912839605712795
23402655 69 18267849602930675005
23552423 10 18261111940902256133
23559900 14 18339356363143965458
2748010 2 18338231690769451613
528886 8 18411695474274703907
7364860 26 18198623430989595176
8809292 202 18260553346125093331

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.17
1.7
0.6
0.55
0.42
0
-1.66
0
-0.08
0
0
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.269

>  <PUBCHEM_SHAPE_VOLUME>
124.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 295-2-undecane (14257)
 OpenBabel03282619383D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.0054   -0.4319   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.4318   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    0.3843   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.4365    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.4794   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    0.3744   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.3842   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -0.4884    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.4774    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483    0.3630    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    0.3759    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.0720    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.1004   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    1.0933    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    1.0712   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.0381   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    1.0393    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.1176   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.0637    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -1.0983   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -1.1616    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    1.0896    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    0.9655   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    1.0536   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.0172    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -1.2071   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -1.0652    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -1.0951   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -1.1594    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373   -0.2721    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753    1.0726    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032    0.9286   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    1.0495   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403    0.9810    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.2602    0.0902 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  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
14257

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
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>
000037B100000001

>  <PUBCHEM_MMFF94_ENERGY>
-5.9386

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18408604764996719435
12815109 37 18410856563934756865
13533116 47 18338793417201039162
14123238 8 18410856559639809070
1420 363 18040439888440715491
14251718 22 18410573993746666995
14251764 46 18410572889934810154
17834072 33 18271525385374493852
17834076 25 18410573989446424930
20645477 70 18130229238192280478
20719005 15 18410575084663078918
20767249 213 18411138047506689868
21130983 4 18411421730529464672
23402539 116 18343578556155159375
23521765 1 18341894090834051077
366044 4 18334576849763202402
42788 4 18410575088958065701
4463277 17 18411418410092502905
8209 1 18410855460128174821

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
16.76
0.8
0.62
0.23
0.01
0
-1.02
0.39
-0.01
0
0
0
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.927

>  <PUBCHEM_SHAPE_VOLUME>
150.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 294-2-Trifluoromethylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester (531209)
 OpenBabel03282619383D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -1.6158   -3.0057    1.4347 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -2.5692   -0.2735 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -1.3312    1.5102 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    1.1617    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.0924   -1.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    3.8303    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    2.4874    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    1.5324   -0.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2877    4.5588   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    3.6517    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    0.3110   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.0356   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.3441   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.0632    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.8781   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -1.3310    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -1.9764    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.6102   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -0.4943   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -0.6893   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -1.8823   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -2.9083    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -2.0582   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    4.4400    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.9872    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    2.6968    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    2.0325   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    4.0765   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    4.6244   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    5.5824   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    3.2883    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.9719    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    4.6185    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.7403   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -2.1855    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.2618   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432   -0.7026    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -2.4776    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -3.7794    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -3.2634    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -2.9538   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   -1.3159   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  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 27  1  6  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  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
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
531209

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
11 -0.2
12 0.09
13 0.63
14 -0.14
15 -0.15
16 -0.15
17 1.16
18 -0.15
19 -0.15
2 -0.34
20 -0.06
21 -0.07
22 0.14
23 -0.3
3 -0.34
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.43
41 0.15
42 0.15
5 -0.57
8 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
3 6 9 10 hydrophobe
6 12 14 15 16 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
00081B0900000001

>  <PUBCHEM_MMFF94_ENERGY>
45.6872

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17977663443978345117
1100329 8 16609976033919864286
12403259 226 18408037429617932157
12507560 14 18343866610578870143
12553582 1 18339939108158503530
12633257 1 17828738948908581073
12788726 201 18195812856347119798
13052359 8 17619626882934797180
13134695 92 18272363183117789061
13140716 1 18199182876355444992
13533116 47 18267869565769711735
13583140 156 18197218272562082175
14223421 5 17976259363429367369
14866123 147 17330835717029324626
15230672 131 17759522562892538124
17138139 8 16900693603989698612
17804303 29 18261115162275713767
19049666 15 18336825424140577873
20832881 197 18336824174289160051
21202864 24 16249418262701568992
23175994 123 18342461408874714269
23558518 356 17473550144592549926
23559900 14 18189896602704399548
24893992 56 18267020545831922993
3004659 81 17750798749426067638
6442390 28 17258223393510362780
7097593 13 18199461232889850093
81228 2 17983868787211191372
9709674 26 18264768946673035463
9981440 41 17478865630393396281

>  <PUBCHEM_SHAPE_MULTIPOLES>
439.77
7.13
5.01
1.31
0.05
5.96
-0.03
-6.02
-1.53
3.24
1.92
0.01
-0.07
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
908.867

>  <PUBCHEM_SHAPE_VOLUME>
252.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 293-2-Trifluoroacetoxydodecane (536258)
 OpenBabel03282619383D

 44 43  0  0  1  0  0  0  0  0999 V2000
    4.2565   -1.6829    1.2824 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -2.4749   -0.5094 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -1.0047    0.7209 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    0.1386   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    0.2258   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    0.4109   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    1.2042    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    0.6667    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.8946   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.1818   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.7155    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506    0.0838    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.5060   -0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1070   -0.7201   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4686   -0.3739    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    2.3860    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5792   -1.2043   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.2428   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -1.3465    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.6603   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.6605   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.9614    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    2.2768    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.7292    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.4602    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.1757   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.1177   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -1.2444   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.0157   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    2.7799    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    1.4466    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    1.1526    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -0.1174    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    1.7052   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -1.7895   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361   -0.5435   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6826    0.6901    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508   -0.5502    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.1029    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    2.3107   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    3.4387    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5443   -0.9420    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6422   -1.0266   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092   -2.2734   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  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 16  1  0  0  0  0
 13 34  1  6  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 17  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
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536258

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
766
176
39
5
744
252
227
443
539
453
115
72
152
23
291
347
84
723
64
661
13
332
504
693
66
33
34
127
8
201
452
784
43
50
424
2
394
203
155
141
163
16
772
529
506
114
334
86
547
22
691
648
17
662
3
213
20
95
109
647
530
570
251
10
59
104
510
451
250
173
687
63
187
473
408
344
341
509
196
62
40
91
92
148
415
99
348
78
26
671
82
521
189
7
65
199
697
36
315
147
505
71
190
139
25
359
164
417
21
363
333
31
787
9
240
522
489
113
297
222
68
603
357
30
418
75
263
317
230
306
571
168
593
458
160
156
519
712
311
471
467
133
191
749
531
465
633
768
640
544
620
287
67
685
118

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.34
13 0.28
18 0.66
19 1.08
2 -0.34
3 -0.34
4 -0.43
5 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 5 acceptor

>  <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>
00082EC200000001

>  <PUBCHEM_MMFF94_ENERGY>
12.5328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12319736973469744413
10066227 49 18410292502592991599
106641 1 17917705808580466416
10753850 27 18341892987539432001
11638347 137 14405193850062485869
11719270 70 17561368379248163799
13073987 5 18272932721815124377
13533116 47 18341894116625434897
13668630 136 18409730630000771215
13685833 64 18410855455886156513
14216079 64 18410292511034551231
14251764 18 18131353024806148201
15183329 4 18342183267378207163
15510794 2 17822012060282719241
15690457 1 18272085007366791551
1754908 1 13830135031884662671
1768 124 17917711275383524143
20165401 70 18272649030725063887
20397935 70 17489593337775169286
20621476 38 18412546514076827471
20621476 8 18187081746887099069
20645477 70 18409167697622812420
21130983 4 9223234049015902013
21150785 3 16805325513476315205
21315763 28 18341613738067956433
21344244 78 17846490427280450104
2215653 11 17749393671927193329
22224240 67 12823299001393580237
22956985 138 17485666852898809486
23035841 295 18273215318632022639
23081809 10 18272099305376502929
28498 318 18409165503258306829
3004659 81 18201445787201746932
328311 84 18186524319981727427
33532 11 18410574003249516983
3472631 163 11458723698229375098
4073 2 18191587673326272257
445580 37 15285629973065475255
465052 167 18342741801809771324
59682541 52 14345788310734940176
59755656 215 17458060457130266251
6025842 7 18334581287144985708
6438161 24 18040708160687971682

>  <PUBCHEM_SHAPE_MULTIPOLES>
357.45
25.65
1.97
0.88
52.79
0.18
-0.06
13.93
-0.49
-4.13
0.24
-0.89
0.12
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
672.157

>  <PUBCHEM_SHAPE_VOLUME>
222.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 292-2-Tridecene (32934)
 OpenBabel03282619383D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -1.2325   -0.5285    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.3239   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.2107   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -0.4068    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6828    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079    0.4642   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.0674   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084   -0.2769    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.7894   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5242    0.5969   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.0580   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    0.1810    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    0.8984    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -1.4290   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -0.8671    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    1.2335    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    0.6468   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.5402   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    1.1107    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.6856    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -1.3362   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -1.0294    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -1.5723   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.7615   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    1.3840    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.9510    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.4380   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155   -0.5929    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -1.1836   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.6675   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -1.1707    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4428    0.0471    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643    0.9060   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5037    1.4968    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    0.2795   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -0.1586    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068    0.2490    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135    1.2079   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    1.7928    0.8279 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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  3  0  0  0
 11 35  1  0  0  0  0
 12 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
32934

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
194
319
91
308
31
213
286
80
326
119
45
169
74
180
205
281
76
330
232
126
144
44
112
272
303
201
107
11
339
135
57
39
65
167
278
349
310
331
25
8
70
62
157
83
127
291
13
155
328
40
209
354
208
154
42
170
41
3
128
10
109
359
280
33
233
323
51
78
350
149
314
84
340
102
179
228
335
6
23
238
284
268
166
301
120
347
306
81
32
61
307
87
123
143
53
72
46
295
254
173
36
215
193
332
88
85
202
243
134
55
317
136
66
159
100
224
142
175
320
153
63
20
327
336
132
7
337
98
192
255
196
160
352
163
277
110
38
59
279
56
161
26
28
292
5
266
30
216
103
270
210
64
140
212
261
94
141
16
197
58
312
104
294
49
117
146
304
190
129
71
342
244
329
27
252
353
125
35
106
77
283
68
200
14
214
264
115
178
90
24
241
324
311
298
148
145
299
219
2
4
344
322
236
360
15
221
29
288
227
19
345
113
187
247
207
176
240
162
37
165
257
9
348
316
47
118
220
150
121
130
22
287
195
54
356
93
239
206
198
293
302
69
43
203
52
101
343
229
79
133
282
50
82
156
21
204
309
290
108
338
273
218
60
182
225
248
116
164
171
271
351
259
289
199
321
222
249
97
124
177
122
315
158
151
250
184
34
191
188
147
265
111
48
185
139
92
318
96
95
217
105
251
357
131
300
285
253
67
267
211
237
231
75
174
334
313
186
275
86
245
114
235
274
12
256
341
305
183
325
18
258
242
99
260
137
168
346
17
226
263
181
333
223
172
152
246
358
73
297
296
355
262
89
189
138
276
269
230
234

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 -0.29
13 0.14
35 0.15
36 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000080A600000001

>  <PUBCHEM_MMFF94_ENERGY>
-4.0713

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17561363985496339871
11315181 36 17775287171547217227
11638347 137 17240195513936731250
12091667 2 18272652351414342623
12714333 28 18060138743269881554
13073987 5 17604141511096818768
13533116 47 16343427198424239278
13964095 4 11887958744072344787
14123256 10 14549019879660147738
1420 363 8214141862949560875
14251764 18 17894912940282637383
14251764 46 18410011035208592331
14729087 3 18187361005117418189
15048467 5 18202001032062538000
17834072 8 11743839170724070828
17834076 25 18410293609691662499
20281389 69 18259702285470436868
20621476 38 7997699696809677040
20735858 18 16081084883656378106
20767249 213 18272933834363731442
21130983 4 18272371983901007896
21150785 3 15123789595748805800
21267235 1 10375869693052126759
220451 1 15267340704326432095
22224240 67 18114179752454551082
23035841 295 11530484432701835545
23402539 116 15791731927502353459
23521765 1 18341895190345678855
246663 6 8718828703979218992
28498 318 10665219354539038848
33532 11 8430323432989114240
33684 2 18410855455833207498
42788 4 18408324375792263903
8209 1 18411138034616506741

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
22.46
0.86
0.67
3.17
0
0
5.47
-1.84
-0.28
-0.01
-0.18
0
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.9

>  <PUBCHEM_SHAPE_VOLUME>
174.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 291-2-tridecanone (11622)
 OpenBabel03282619383D

 40 39  0  0  0  0  0  0  0  0999 V2000
    5.9568   -1.3855   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -0.3362    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.5653   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.4368   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.2613    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -0.4666   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.5924    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    0.3062   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2377    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224   -0.5848    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.6350    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1012    0.2392    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -0.1565   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    0.6537   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.0429   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.9346    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    1.1576   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    1.2706    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    1.0240   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.1527    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.8744    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.9553   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -1.1856   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -1.0505    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    1.2548    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.2380   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    0.8568   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    1.0558    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -0.8569    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.9296   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455   -1.3017   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -1.1636    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    1.2731   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.2796    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1205    0.9411    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942    0.8110   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9739   -0.4158    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    1.2969    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    1.2581   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590   -0.0154   -0.0940 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 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 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
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11622

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
13 0.45
14 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002D6600000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.4965

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18273218616998075377
12091667 2 18040434396174361449
13533116 47 18339073800923714786
14123256 10 16225764116564763769
1420 363 18187367627165411778
14251764 18 18060140929429340945
14251764 46 18410292518769949833
15716309 27 18202844353122875503
17834076 25 18410292514474989025
18006028 8 17918274255617721081
20281389 69 18413669110547651833
20621476 8 18040996216113586165
22224240 67 14417852561523887632
23035841 295 18335419071633255971
23402539 116 17846774118180131701
23521765 1 18341895199278537289
28498 318 18342457015376377975
33532 11 18410572864176270442
33684 2 18410573985151451146
42788 4 18410292514665016521
59755656 520 18259979405878291151
8209 1 18410575093548503588

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.22
0.9
0.61
9.97
0.1
0
0.6
-0.45
-0.66
-0.01
0.03
-0.01
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.512

>  <PUBCHEM_SHAPE_VOLUME>
182.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 290-2-tridecanol (15449)
 OpenBabel03282619383D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -6.0580    1.3037    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.4545    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.3276   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.3628   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -0.4993    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -0.3847    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    0.2703   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.4577   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -0.5745    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -0.3417    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    0.1000   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7972    0.5084   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -0.7837   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -0.2921    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -0.7239    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.3903   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    1.2552    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.6128   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.6549   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    1.2910    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.4352   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.7692    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -0.7190    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.2884   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.5523   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    1.1985    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.7995   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    1.3518    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015   -1.5283   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117   -0.8072    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -0.7064    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -1.2226   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    0.3794   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026    0.8914   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    1.3760    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438   -1.0364    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.7108   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0397   -0.2588   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -0.6649    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    0.3352   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248   -1.1488   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.7309    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  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 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  6  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
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15449

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
11 0.28
42 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 14 hydrophobe

>  <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>
00003C5900000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.2103

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18187364333479357687
11315181 36 18334297587432705137
12091667 2 18060137648543747087
13533116 47 17240752953262489152
14123256 10 18410855464428416834
14251764 18 18260265244076888482
14251764 46 18409729565439530519
14729087 3 18131349687489978257
17834076 25 18410292518764681582
18006028 8 18343582949522055216
20281389 69 18040150721758144820
20621476 8 18113617854693887476
21315763 28 18411981377236238965
22224240 67 17530962505999638298
23402539 116 18273491286922563997
23521765 1 18341894099429273422
33684 2 18260265248308552083
42788 4 18410855468728652397
4463277 17 18412262839565476544
57583515 80 18411140238071905867
59567204 34 18272089337037438721
59755656 520 17530678840168126890
8209 1 18333168375520508270

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.04
0.88
0.64
9.54
0.07
0
-0.47
0.09
-0.63
0.04
-0.08
0.01
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.056

>  <PUBCHEM_SHAPE_VOLUME>
183.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 289-2-tetradecene (33650)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -1.5764    0.8488    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    0.3810   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.0825   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.2661    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    0.3230    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.7568   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069   -0.5920   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    1.6089    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.1847    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.0895   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683   -1.1130   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -0.2640    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -1.3453   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452   -2.6923    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.8692   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.8787    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    0.3586   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -0.6482    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -1.1062    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.1005   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    2.2867   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    1.3228    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.3531   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    0.3222    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.7296   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.2768    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.5541   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -1.6286    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.6959    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.6260   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4880   -0.2035    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950    0.8428    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    1.7941    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    1.0767   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7790   -1.0958   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6197   -0.8028    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4697   -2.1442    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -0.3472    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.2637   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -3.0183   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -2.6964    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -3.4204   -0.1322 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 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  3  0  0  0
 12 38  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
33650

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
12 -0.29
13 -0.29
14 0.14
38 0.15
39 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 14 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000837200000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.7274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11858739 19 18334856112746950212
125118 31 11167950164488787811
13073987 5 18271804597410420080
13533116 47 18413670219065594864
13551218 46 18342174444967112390
13668630 136 17894631478908467923
1420 363 17603586344146468345
14251764 18 18060421334748405976
15048467 5 8935001468918232905
16079462 125 12751240272708403809
1768 124 18131631175341392470
17834076 25 16415485978147076573
20165401 70 18343298145851446742
20397935 70 17775008960234286670
20621476 38 18411982438093343031
20621476 66 7925638808710719725
20621476 8 18040714741532780757
20645477 70 18260828181804725768
20767249 213 9151177549904685573
21130983 4 9007062370450205007
21150785 3 16370731443579876942
220451 1 18202002178576356212
22224240 67 12967131614828032437
23402539 116 17704069629804439981
28498 318 18408038495012492541
2916195 48 11743841352583222897
29717793 49 17603587443167615892
3014965 18 18409444769550981223
33532 11 18409448103084386931
3472631 163 10665241332377303202
34797466 226 16805327725236773420
4072396 5 16988564602075358428
42788 4 18343022229178854449
445580 126 8430310204995926846
465052 167 18342740694072361702
57483677 66 18411979178260222422
59755656 215 17458059352917625683
6025842 7 18334299808078873756
6438161 24 17821720612281528346

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
21.12
1.88
0.69
21.61
1.07
0
12
0.87
-4.03
0.1
-0.04
0.01
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.81

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 288-2-Pyridinecarbonitrile (7522)
 OpenBabel03282619383D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0748   -1.1843   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.0157    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    1.2298   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    0.0383   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.0772    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    2.1929   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    2.0737    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.1538    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -2.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  3  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7522

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
10 0.15
11 0.15
12 0.15
2 -0.56
3 -0.15
4 -0.15
5 0.38
6 -0.15
7 0.16
8 0.48
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 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>
00001D6200000001

>  <PUBCHEM_MMFF94_ENERGY>
14.0371

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341039826234136056
14325111 11 18410856521322771972
16714656 1 18410575084684203941
21040471 1 18266459802214162465
23552423 10 18115869774993490668
29004967 10 16343708733229200414
369184 2 18413103961596880848

>  <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.35
1.31
0.6
2.27
0.01
0
-0.04
0
-0.58
0
-0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
320.886

>  <PUBCHEM_SHAPE_VOLUME>
85.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 287-2-Propyn-1-ol (7859)
 OpenBabel03282619383D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.6526   -0.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.1352    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    1.2068   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.2273    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.9781    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -0.5921   -0.0001 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
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  3  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7859

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 0.48
3 -0.2
4 -0.18
7 0.4
8 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <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>
00001EB300000001

>  <PUBCHEM_MMFF94_ENERGY>
0.8269

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223235147688792193
20096714 4 18041286486745728932
21015797 1 10230881483821377928
5460574 1 9295290542872237152

>  <PUBCHEM_SHAPE_MULTIPOLES>
76.45
2.21
0.76
0.59
0.14
0.04
0
-0.38
0
-0.13
0
0.04
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
129.586

>  <PUBCHEM_SHAPE_VOLUME>
51.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 285-2-Propenoic acid, 1-methylindecylester (18510)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.2283    0.3561   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.7354    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.3984    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.6193   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.3064   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -0.3389    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.0651    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -0.1227   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.9518   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.1040    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.7052    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -0.9144   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -0.0034    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -1.4379   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -2.4129   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -1.8035   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.5627    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -0.6489    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    1.6540   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.4998   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.3556   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    1.1213   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -1.3736    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -0.1909    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    1.2691    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.0086    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    0.9061   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -0.2495   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.7434   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.0075   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547   -2.1338    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -0.9658    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.9162    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    2.3729   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    0.0971   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359   -1.0798   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745   -1.6249    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.1887   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -2.3640    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -3.4443   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -2.8334   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156   -1.0944   -0.3064 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 13  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
18510

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.28
13 0.71
14 -0.12
15 0.14
16 -0.3
2 -0.57
41 0.15
42 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 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>
0000484E00000001

>  <PUBCHEM_MMFF94_ENERGY>
8.3801

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 9367336025524409648
11315181 36 18413672404829811425
11524674 6 17060337431028324615
117890 112 9439402432930317312
12091667 2 17168149992403622788
13167372 99 10231751194136669482
13288520 33 18409166601947397933
13740256 8 18412262844008266864
13911882 115 17917439700596340654
1420 363 18202282477438844172
14251732 16 18412542141953484232
14556957 393 15936983937697552974
14598715 104 11603114924375844702
14729087 3 8718824280679810382
15048467 5 9871749092152908356
15183329 4 17822006515237847162
15501527 16 9367351448377481669
15716309 27 18131630097435800332
15880784 105 18271809068064836321
16079462 125 12396305885323058412
17780758 139 18060703870972396833
20281389 69 11167946853137021882
21054139 6 18113617868338698034
21150785 3 14273745053345344528
21267235 1 18334297608738931507
21623969 137 17274826831481853358
22896161 15 18409448099168935380
23035841 295 18410013230126823776
23081809 10 16805886179008548016
23402539 116 18187081745631688669
23466295 7 17388553867539887883
23559900 14 18267577078265083585
270888 7 9438863672269961671
2838139 119 8430308031083000690
3004659 81 17968089854337653292
351380 3 18259701211496270506
559249 180 18410573994664493407
7062679 117 18334295357801262064

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
21.08
2.15
0.71
30.6
0.43
-0.01
13.31
-0.24
-3.13
0.22
-0.03
-0.03
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.17

>  <PUBCHEM_SHAPE_VOLUME>
200.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 284-2-propanoic acid, oxybis(methyl-2,1-ethanediyl)ester (7979)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
    1.3902   -2.5404   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -2.5393    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.0793    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.0859   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    1.3030   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.3034    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -3.6982    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -3.6985   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.4764    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.4758   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -1.2239   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -1.2233    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    1.1256   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.1261    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    2.2148    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    2.2154   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0436    1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.0444   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    3.3319   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    3.3327    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -4.5986   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -3.6765    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -4.5985    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -3.6765   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -2.4373    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.3629    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -2.4371   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -3.3622   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -1.2494   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -1.1539    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -1.2517    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -1.1568   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.2692    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    1.7531    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.9681    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.2682   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.7558   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    2.9682   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    4.1619   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    3.4512   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    4.1628    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    3.4521    1.2993 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  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  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
  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  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
 19 39  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
M  END
>  <PUBCHEM_COMPOUND_CID>
7979

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.71
14 0.71
15 -0.12
16 -0.12
17 0.14
18 0.14
19 -0.3
2 -0.56
20 -0.3
3 -0.43
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor

>  <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>
00001F2B00000001

>  <PUBCHEM_MMFF94_ENERGY>
34.9473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17760923343908385294
10616163 171 18338238279159645277
11211813 163 18118146855892718284
12038231 1 18194400228085437351
12539773 59 17487069005259982175
12633257 1 18339359639338790539
13122387 1 17906449931040764326
13422730 73 17177946529305900645
13773456 30 18119214403266308773
14466204 15 18337099065509047330
14940714 1 9269809360698081281
17093844 170 17979626059259235624
19930381 70 18050285865181476521
20621476 13 17472128480220557413
22113638 7 17907004080632972678
238 59 17612556000917865983
3524813 1 17410214336310472090

>  <PUBCHEM_SHAPE_MULTIPOLES>
376.37
7.08
5.9
0.99
0
2.79
0
-1.92
0
0
0
0
-0.66
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
722.747

>  <PUBCHEM_SHAPE_VOLUME>
229

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 283-2-Piperidinone, N-[4-bromo-n-butyl] (536377)
 OpenBabel03282619383D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.7115   -0.0286   -0.1346 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    2.1600    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.1338    0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -1.4671    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -1.5061    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.4241   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.0866    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    0.9311   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.0434    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -0.1899   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.1154    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.1829   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -1.8196   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.1425    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -2.4911   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.3451    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -0.5851   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.4623   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.8872    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    0.8614    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.6990   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.1704    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.1321   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    0.6148   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.9371    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    0.8178    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.6400   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.1360   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  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  6  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 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  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 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
12 0.23
2 -0.57
3 -0.66
4 0.3
7 0.3
8 0.06
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 acceptor
6 3 4 5 6 8 9 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>
00082F3900000001

>  <PUBCHEM_MMFF94_ENERGY>
10.6924

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16516231943545696189
11471102 20 18408887342904390352
14115302 16 17489867172100154895
14251717 144 18411418405829125726
14993402 34 18201445774332435430
15477762 27 18341895177555988902
15757776 16 18412827954425021222
17834072 33 18411979191989364023
18186145 218 18187074066862815187
20606313 2 18408040723404271180
20645477 70 18410856534118470927
21119208 17 18273496780101319863
21256008 61 18272653445845006568
22289505 5 18261383413280254837
22485316 2 15697995249877656159
23402655 69 18410575089316775005
23590187 302 18409729560553641557
2748010 2 17977688703234510930
3060560 45 18411698798495261582
4047638 21 17167865270309758398
42 15 11384117449270733543
4990 188 18113617876622605795
522135 26 18410291402453109719
58051976 100 18342173414765753199
93112 12 18411135870459567183

>  <PUBCHEM_SHAPE_MULTIPOLES>
242.05
9.4
1.46
0.86
14.47
0.32
0.03
-0.91
2.13
-1.59
-0.07
0.06
-0.05
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.495

>  <PUBCHEM_SHAPE_VOLUME>
153.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 282-2-Phenylethanol (6054)
 OpenBabel03282619383D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.5403    0.9305   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.5680    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.2714    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.4006   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.0257    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.2908   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.3035    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -1.0130   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    0.2841   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.5876    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    0.0978    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.0805   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -0.6024    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    1.8297    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -2.3050   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    2.3133    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.8064   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    0.5003   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    1.5262   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  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  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  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
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6054

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 0.14
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 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>
000017A600000002

>  <PUBCHEM_MMFF94_ENERGY>
18.5325

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18201435835614556010
12897270 3 18342460374003854134
15310529 11 17530959159898107689
15775835 57 18041286491077658780
16714656 1 18343300357858752067
16945 1 18272078392747598275
20645464 45 17345732162460116930
20653085 51 18115319885924957196
21040471 1 18055341453704860345
23552423 10 18264766567087164618
2748010 2 17981586467375309279
29004967 10 15051724296439367570
369184 2 8718825366557397991
5084963 1 18264762169082383946

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.67
1.37
0.84
1.42
0.05
0.02
0.21
-0.86
-0.43
-0.03
0.26
0.03
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.454

>  <PUBCHEM_SHAPE_VOLUME>
104.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 281-2-Pentyl furan (19602)
 OpenBabel03282619383D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.5128   -0.1364   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -1.2907   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.0888    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -1.6097    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    0.1764   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.5086    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.3443    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.1821    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.0824    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    0.8491   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -1.1065   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -2.1743   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.8081    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.2769    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -1.8306    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -2.5182   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.3913   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -0.7176   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.1455    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    1.5169   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    2.2630    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.0727    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    1.8103    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.2770   -1.8450 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  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  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
  7 19  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
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19602

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
10 -0.01
22 0.15
23 0.15
24 0.15
4 0.18
6 -0.04
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
4 2 3 4 5 hydrophobe
5 1 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>
00004C9200000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.1944

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18413394232804017144
10857977 72 16733851699977808715
11127187 94 12895071812375015169
12897270 3 15841544171926680842
14390081 3 18410575054614132096
15775835 57 18272088279535668172
18186145 218 18273224088459310508
20281407 28 8790887380522835882
20361792 2 9439400229084613058
20645464 45 18040439858307450522
20653085 51 17917160402698238226
20671657 53 12823301199968052986
21028194 46 18409173216202094090
23500284 214 18410017658401733880
23552423 10 16771265769994770335
27216 239 18114465685712855480
369184 2 16443066071566721675
528716 315 16128656379160200996

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.8
1.46
0.98
4.83
0.23
0.02
-3.4
-0.04
0.31
-0.05
-0.54
-0.08
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.193

>  <PUBCHEM_SHAPE_VOLUME>
122

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 280-2-Pentanone, 4-cyclohexylidene-3,3-diethyl- (606202)
 OpenBabel03282619383D

 42 42  0  0  0  0  0  0  0  0999 V2000
    1.0464    2.1646    0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.1149    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.6379   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -0.8151   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.2890    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.3308   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.3495    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.6855   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.5156    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.3998   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    0.8372   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    1.3964   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -1.7724   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -2.0150    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.3111   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.9391   -1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.3244    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.8246    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -1.2626   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.3889   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    1.7416    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    2.2030    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -1.0042   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.0417    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.0235    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.1546    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4728   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.1283   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    1.2734    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    1.1910   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.4900   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -2.4005   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -1.2236   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -2.1951    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -2.5574    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -2.4440    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.0675    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    1.3926   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    0.1344   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.3273   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    2.0105   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.9448   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  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 12  1  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 13  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 11  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  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  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 16  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
 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>
606202

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
12 0.45
13 0.14
16 0.06
2 0.2
3 -0.28
4 -0.28
5 0.14
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_CONFORMER_ID>
00093FFA00000001

>  <PUBCHEM_MMFF94_ENERGY>
43.5623

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.524

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 17967249767419436010
11086676 242 18044374933108672409
12423570 1 14321320178186060940
12491281 212 17987258714698031184
12932764 1 18259697913488920679
13132413 78 18187085001259051676
13380536 243 18201718448815460198
13538477 17 18267854150625788159
14251745 187 17632020728099466734
14993402 34 18343868818270973684
15775835 57 18187647977251042013
15881359 60 17836898154120043821
16945 1 18200861912241252399
18186145 218 18188200009730055807
201361 129 17967535640505837762
20233049 118 18341896272746412076
20559304 39 18409441479885815275
20645476 183 18335416894206467967
21524375 3 18049446142702872756
23402539 116 17489867133123702493
23419403 2 15899168558483854565
23493267 7 18413112762212191507
23526113 38 16009570413744577927
23557571 272 16486970709457347301
23559900 14 17132120148055671350
2748010 2 17915457409874548473
298252 57 18271536398113953910
5084963 1 18263086680933943133
528886 8 18131075904867987070
568465 68 16516269395238549488
57812782 119 16128654132797255767
63268167 104 18260263014904452825
7364860 26 17916302925478863312
74978 22 18410289242042420251
9981440 41 17187842563743420096

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.28
2.06
1.53
1.83
0.34
-0.09
0.19
0.15
-0.4
0.02
-0.58
-0.41
-0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.473

>  <PUBCHEM_SHAPE_VOLUME>
193.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 279-2-pentadecanone (61303)
 OpenBabel03282619383D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.1750   -1.4127   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.4884    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.3068    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -0.3984    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.5788    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    0.3960   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.2645    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -0.4926   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    0.6176    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8686    0.3007   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -0.2293    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174   -0.5814   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695    0.6246   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3869    0.2565   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -0.1845   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345    0.6077   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.1054    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.1776   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9575   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.9640    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -1.0398   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -1.0644    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    1.2361    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.2227   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036    1.0488   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.0505    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.8921    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.9386   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -1.1498   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -1.1428    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    1.2790    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    1.2575   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    0.9191   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    0.9902    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -0.8637    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.9078   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -1.2266    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302   -1.2359   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.2863    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    1.2452   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2682   -0.3922   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4535    0.8953   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4171    0.8959    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882   -0.0739   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    1.2350    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247    1.2271   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  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 15  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
 14 43  1  0  0  0  0
 15 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
61303

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
15 0.45
16 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 14 hydrophobe

>  <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>
0000EF7700000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.9745

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18412830201130520433
11638347 137 13398638234340071196
12091667 2 18186521008445890921
13885169 127 18411419484551686705
14123256 10 17748826315173730721
14251764 18 18060422399794501787
14251764 46 18410575088958046214
155225 1 8574419934506309902
16120349 18 18335701689430463812
17834076 25 18410292514474995528
18006028 8 17775284967179676025
20621476 8 18259701194922926333
21150785 3 14634868647834279953
21315763 28 18413670218928743433
22224240 67 12535627171867263781
232437 2 18412263934534230214
23521765 1 18342175570448633393
246663 6 18060703892088205437
28498 318 18411418397212583583
33684 2 18410573985151451145
4325135 7 18411981364657006623
5283156 175 18343022181306154956
67123 10 18410575101842954605
8209 1 18408885139897423333

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
32.02
0.89
0.62
12.94
0.1
0
1.11
-1.86
-0.69
0
0.03
-0.01
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.349

>  <PUBCHEM_SHAPE_VOLUME>
208.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 278-2-Oxo-2-phenylethyl-3-methylbenzoate (570678)
 OpenBabel03282619383D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.4777    0.2468   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.6272   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.3855    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.6406    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.2126    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.6796    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.2832   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.6684    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.4509   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305   -0.4137   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.5002   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.9181   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    1.2085    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -2.6366    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    0.9866    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -1.3447   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    1.1950    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -1.1362   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    0.1337    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018   -1.3086    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.0647    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.4307   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.4881   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349   -0.8164   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    1.5399   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -3.0416    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -2.7201    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -3.2641    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.8415    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -2.3432   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319    2.1836    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -1.9625   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    0.2959    0.1651 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 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  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 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
570678

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.15
11 0.42
12 -0.15
13 0.63
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.09
5 -0.14
6 -0.15
7 0.09
8 0.34
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_CONFORMER_ID>
0008B53600000001

>  <PUBCHEM_MMFF94_ENERGY>
52.7253

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410294752332551741
11796584 16 18059861679071863310
12107183 9 17834396717996209457
12236239 1 18411702084160800625
12516196 113 18201999936804004536
12596602 18 17489586796503262066
12788726 201 17918003745460369960
12916748 109 15430034353187977964
13073987 5 18412263943356182681
13167823 11 18411135857337366375
13533116 47 18412262818180233162
13551218 46 18411136896719614495
13785724 45 17836933295912744566
14251764 18 18413388752145938717
14341114 176 18334863835520063601
15183329 4 18411700967732995689
15196674 1 18411136930820467655
15242433 33 18409731776783211590
15250474 111 18270386304245558647
15324115 91 15430316868016552714
17349148 13 17418096533322131701
17834072 33 18411138056107199949
17844677 252 18409736166124243717
17857418 61 18413385440916245895
1813 80 17240202127305587452
19489759 90 15913333481402150619
20369508 70 18131630114790061272
20645477 70 18334575716282024794
21267235 1 18411143498611687198
21279426 13 18264486183311196189
21703447 108 17126180770325073931
220451 1 18412833499027093375
22950370 63 18408604751262796901
23402539 116 17989485234582216453
23522609 53 18194431980864027229
23536379 177 18409449176488198193
23557571 272 14548752689533843073
23559900 14 18270955868848970681
239999 70 18202570601193695476
300161 21 18342171193850714912
3004659 81 18335141964923199814
3014965 18 18260822653506894495
345986 75 18265038142448601784
4073 2 18041285477349377978
4214541 1 18412263943646293741
46194498 28 17240767311111429812
465052 167 18272937111571783606
5104073 3 18343021107769988683
522135 26 18334575746304279496
5281201 14 17386002845664439076
542803 24 18040998457638251637
559249 180 18341046329263209651
7164475 11 18261956224732035444
77779 3 18409167740108170725
90127 26 17167863041317145293
960060 61 18186810183876937932
9965369 4 18342176618673809505
9971528 1 18114179765286887476

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.4
15.42
2.04
0.69
6.82
0.43
0
2.78
-0.36
-1.73
0.2
-0.16
0.02
-1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
799

>  <PUBCHEM_SHAPE_VOLUME>
206.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 277-2-octenyl tiglate (5367738)
 OpenBabel03282619383D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -1.7073    0.5504   -0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    1.5633    0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.0465    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -0.2161   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -1.4121    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.2229   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685   -1.6967   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.4598    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.4413   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.6881   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.6474   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.6173    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -1.3761   -1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -1.0118    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765   -2.2294    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.2507    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.8550    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -0.4048   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    0.6760   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -2.3025    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -1.2196    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.0370   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    2.1334   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -1.9268   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -2.5546    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -0.8362    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    1.6710    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    1.2412   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.8751    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    2.5649   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.0545   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.6657   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -1.9574   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -0.3915    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -1.9360    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523   -2.9310   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -2.7661    1.4572 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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  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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  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
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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 15  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>
5367738

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
169
59
272
2
100
189
115
83
261
317
425
260
280
109
334
196
69
120
41
19
96
382
287
6
421
12
37
25
168
103
192
175
368
90
150
316
126
236
404
204
253
163
44
32
177
176
245
212
226
312
347
162
42
52
84
48
27
328
274
234
107
61
7
174
50
319
78
256
131
279
114
188
77
142
343
138
4
218
9
82
340
351
94
71
207
134
383
29
359
145
326
58
73
400
154
301
17
143
54
365
34
127
397
199
110
388
137
249
23
392
222
320
51
149
386
223
11
342
76
294
266
337
283
156
366
5
417
26
291
333
104
141
8
330
230
277
289
112
235
31
36
356
295
157
106
38
153
271
155
62
406
118
105
133
136
263
40
282
357
18
147
323
409
208
99
46
57
67
21
89
86
385
352
233
297
102
313
79
378
15
201
28
331
47
171
151
135
121
119
13
306
228
72
193
85
180
132
172
363
198
288
144
237
33
39
161
213
10
360
403
16
148
211
336
95
286
215
22
43
203
243
338
113
255
423
117
379
206
75
124
35
30
281
350
97
65
125
419
128
309
358
158
178
394
377
195
375
91
321
332
101
108
210
167
335
285
402
300
66
14
262
265
290
45
3
111
405
246
327
339
130
240
361
305
87
371
269
49
165
315
258
398
224
24
159
186
116
194
200
68
216
373
166
56
399
205
311
20
202
252
191
170
81
238
381
420
273
264
227
88
173
427
304
182
407
181
60
74
217
393
364
146
55
164
179
384
346
242
293
318
349
123
426
80
183
412
314
152
387
369
348
307
302
53
140
308
324
64
232
396
185
292
374
344
187
395
221
122
284
362
303
257
322
70
418
184
408
251
63
278
190
267
209
341
197
241
229
370
325
372
355
214
275
276
225
244
254
250
93
389
310
367
129
415
268
220
239
299
329
413
248
98
354
231
410
424
296
345
390
259
219
92
411
247
416
160
391
270
422
380
376
139
414
298
353
401

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.42
11 -0.12
12 0.71
13 0.14
14 -0.29
15 0.14
2 -0.57
27 0.15
28 0.15
34 0.15
6 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 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>
0051E7BA00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.6365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 7925641046626272872
11036077 4 18272662216764428601
117890 112 9871744690154295386
12596602 18 17775560932351409442
12633257 1 16701743868618334757
12916754 54 18261393381709730261
13167823 11 18410855477540399400
13288520 33 18407760326580545757
13533116 47 18266178507541877329
13551218 46 18342741844775814039
13740256 8 18410012118231655264
13955234 65 18125719239190525344
14123255 352 9439403536357000306
14123256 34 18412269419946042966
14178000 29 17968097542682957300
1420 369 18409448115399056968
14455015 7 18261114114276968841
14576447 43 17895191070365996058
14729087 3 8069735288194228366
15188451 53 16558172921787158223
15501527 16 9511460034882933708
15880784 105 18343302570141631912
17780758 139 18060419079763962488
17870717 6 16443062833472643139
193927 3 18336557087167930907
19784866 240 18114184163739060629
20281389 69 10735877270712670558
20398071 356 18410862027613913434
20526848 3 10303812094867061218
20621476 21 18410580586970450482
20621476 51 17559097981545968855
20645477 70 17894910784615606896
21095086 4 17388273479195548459
22765269 38 11167952333441620739
22896161 15 18408323286052180056
23402539 116 18114180796463887300
23402655 69 11169908390339241384
270888 7 9943537301378531787
2767999 5 9295285037225590054
2838139 119 9006761087242821194
2916195 48 10735876179326812332
351380 3 18408884044680970810
441001 317 8142077680848655892
465052 167 18412268358930573262
49783359 22 18202277000959812036
5104073 3 18131354124165003736
5283384 27 12391522940812143147
559249 180 18411135801803426413
7062679 13 18334009484820498322
7062679 6 10231749011997910250
7970288 3 18264488554260523475

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
16.62
2.27
0.89
16.6
0.29
0.18
14.44
-1.91
-0.54
-0.1
-0.65
0.2
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
555.017

>  <PUBCHEM_SHAPE_VOLUME>
185.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 276-2-Octanol (20083)
 OpenBabel03282619383D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.8804    1.3647   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.1881    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.5305   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.6175   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.2449    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.0961    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5450   -0.4374   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -0.7143   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.4058    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.3469    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.1757   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -1.5169    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -0.7051   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -1.6064    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.7705   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.3835    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    1.2467   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    0.2635    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -0.6082   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -1.4178    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.1820    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -0.8566   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.6953    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132    1.3800   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -0.1005   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    0.5734    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    1.9700    0.1592 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 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  8  1  0  0  0  0
  6 18  1  1  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
20083

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <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>
00004E7300000001

>  <PUBCHEM_MMFF94_ENERGY>
1.1801

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334857216796118811
12932764 1 16878209944221007818
14325111 11 18410855486103843331
17834076 25 16298106471398149879
18186145 218 17894905247975176111
190213 19 17989488523946701875
20645477 70 18340205185261265871
20719005 15 18411981360467677011
21119208 17 18342738507200726207
22485316 2 10087640390631527121
23402539 116 17489298664395703549
23402655 69 18342175561574018285
42788 4 18412825780691320107

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
9.12
0.94
0.65
4.16
0.14
-0.01
0.26
0.4
-0.51
0.08
-0.01
0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.264

>  <PUBCHEM_SHAPE_VOLUME>
118.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 275-2'-norcocsuline (44559018)
 OpenBabel03282619383D

 73 80  0  0  1  0  0  0  0  0999 V2000
    1.4320   -0.1373    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.6665   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774   -2.8439   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    3.4792    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262    3.3479   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -3.6691    0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    3.2200    1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -2.3262    0.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4862   -2.3921    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    2.2604    0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8337   -3.6316    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -4.6819   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -4.9153   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.8894    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.3085    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    0.7546    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.2612    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    1.9299    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.2307    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    3.2679    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.8854   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.3045    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -3.6972   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -2.5359   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -1.5079   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -3.6676    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -0.0543    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -0.5032    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -1.6309   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    3.0861   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.1602    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -0.0844    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    3.9070    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    2.4661   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    2.2901    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9317    1.0608   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    3.3707   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088    2.2498   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    4.0496    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    2.6156   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -3.2407   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -1.9875   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    2.1065    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -4.3778   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851   -5.6399   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -5.6127   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -5.3788    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -1.7477    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -1.0372    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    1.9273   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    1.8109    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.2519    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    4.0541    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    3.5428   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.9316    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.2779   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    3.8771   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -4.6605   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648   -3.3153   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -4.6777    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -3.0595    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.6022   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.2165    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -1.0001    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    4.4223    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    1.8470   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    1.0026   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    4.6606    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    2.1153   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.3013   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -2.5393   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -4.2307   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986    3.1240   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  3 41  1  0  0  0  0
  4 35  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 73  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 11  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 43  1  1  0  0  0
 11 13  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 27  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 28  2  0  0  0  0
 17 25  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 22  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 30  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 25 29  2  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  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 63  1  0  0  0  0
 32 36  2  0  0  0  0
 32 64  1  0  0  0  0
 33 39  1  0  0  0  0
 33 65  1  0  0  0  0
 34 40  2  0  0  0  0
 34 66  1  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 36 67  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44559018

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.17
10 0.41
11 -0.14
12 0.27
13 0.14
14 -0.14
15 0.14
16 -0.14
17 0.08
18 0.14
19 -0.15
2 -0.17
20 0.27
21 0.14
22 0.08
23 -0.15
24 0.08
25 0.08
26 0.27
27 -0.14
28 -0.15
29 0.08
3 -0.36
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.08
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.17
40 -0.15
41 0.28
5 -0.53
52 0.15
55 0.36
58 0.15
6 -0.81
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.9
73 0.45
8 0.41
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <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>
02A7EAAA00000001

>  <PUBCHEM_MMFF94_ENERGY>
153.4646

>  <PUBCHEM_FEATURE_SELFOVERLAP>
76.248

>  <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18194114119082075706
10677394 353 17614265681961665266
10864689 126 18120655725607565220
1100329 8 18410013269161395973
11136131 41 18261947549182518832
11513181 2 18272091651338320886
12677640 9 18268993262584872931
13347071 3 18340770463154922678
13402501 40 18336265622218985821
13561361 72 18408315580205877968
1361 2 18337946784799926905
15001296 14 18334289885849910048
15274700 232 17834686989927006222
15276724 80 18270963574094613783
15320467 1 18122626046223327689
15400415 2 18338231540562920385
15419008 145 18265318673313131600
15483637 11 18337949120565628397
15721738 15 16386462929264472700
15890870 6 18263926527645150631
15968369 153 18130494263544213852
15968369 26 17107027960342170356
15975801 100 17170680965592052452
16112460 7 18199483089963128320
18608769 82 18410012140017948996
20028762 73 18127966404438183030
20764821 26 18408893940211845749
21133410 38 17840591397416577761
21133410 90 17273699960722641193
22311459 1 18267023843422359410
23559900 14 18266452101744463545
25223398 141 17605838006547652612
3388396 114 16973914992709905301
354706 109 18265872714851071377
373842 8 18265894838121630407
392239 28 18268432325958750985
4144715 1 18263089966553029794
437795 96 18410009970215004249
463206 1 18411419548865718737
469060 322 16588012541635128638
484989 97 18337680690079634046
50150288 127 16629137446659382369
653340 110 18123463040929148648
9961470 85 18412818109980417641

>  <PUBCHEM_SHAPE_MULTIPOLES>
804.45
13.64
7.7
0.98
3.61
2.4
0.16
-0.82
0.18
-3.47
0.79
0.08
-0.29
2.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1811.327

>  <PUBCHEM_SHAPE_VOLUME>
420.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 274-2-Nonynoic acid (74611)
 OpenBabel03282619383D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.4367    0.6768    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    0.4921   -1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -0.6772    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.4414    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.1112    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.1222    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.2006    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.9844   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.6444    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.1916   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    0.3524   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.2668    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -1.3565   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.1126    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    1.0402   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.5632    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.5008   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.8069   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.7013    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.8761   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -1.8052    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.5611   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    0.5591   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.6713    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    1.0470    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  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 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  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74611

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.65
10 -0.1
11 0.83
2 -0.57
25 0.5
7 0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 11 anion
3 3 4 6 hydrophobe
3 5 7 9 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>
0001237300000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.9685

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18408891750042008972
114248 4 15410891872880709534
13690532 89 10807938167590933654
14123238 8 11097856294075450858
14251718 22 15267338544084456204
14252887 29 12901538019326201728
14455015 7 10663820805839737084
15501527 16 18261394481315673264
17834072 33 15626216953283993376
17834076 25 18202002135948254346
18342897 14 17385441025118617548
187816 3 15769777965666092822
20300324 65 16917069949453541353
20432913 95 12035443922107221344
20645477 56 18114178653227513054
20645477 70 17632304419838946190
20767249 13 9007056855126699480
20767249 213 18259983790495782573
20828058 44 14201401585888393505
21119208 17 15554446301410039298
22485316 2 10737280255722877035
23402539 116 16845853477283870272
23402655 69 17703791396820779078
366044 4 18411418418825024714
42 15 13334734626654035726
42788 4 18408603669416120574
449060 50 18113059332989138526
49783359 22 12612751332697338768

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.89
1
0.78
5.51
0.09
-0.02
-5.2
0.27
0.23
-0.01
-0.76
-0.11
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.616

>  <PUBCHEM_SHAPE_VOLUME>
135

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 273-2-nonen-4-one (448996)
 OpenBabel03282619383D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.1249   -1.4838   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.5117    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.3096    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.3930    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    0.5626   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.4157   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.2551   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.5075   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1308    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    0.5749    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.1950    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    1.1288   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.9202    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -1.0102   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.0883   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.9962    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    1.1618   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    1.2405    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -0.2504    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    1.0048   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555    1.1009    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.5902   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -1.2166    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    0.2942   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    0.2884    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    1.6637    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  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  1  0  0  0  0
  8  9  2  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>
448996

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
22 0.15
23 0.15
5 0.06
7 0.49
8 -0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_CONFORMER_ID>
0006D9E400000001

>  <PUBCHEM_MMFF94_ENERGY>
2.9947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17603867805889961441
11401426 45 18410008849270744213
12932764 1 16271630192825693417
14123238 8 18113617893691484301
17834072 33 16988554758099980029
17834076 25 18411138035170453145
18342897 14 18410011043788230840
20279233 1 17821738221483735875
20645477 70 18200032828607709318
20719005 15 18410575084678929153
21119208 17 16343704343614504748
22485316 2 18260264144686683875
23402539 116 16950276330362887447
23402655 69 18271520910503965597
366044 4 18411699907060988770
42788 4 18410856564050950817

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
10.54
0.94
0.61
2.79
0.18
0
-1.85
0.09
-0.16
0
0.01
-0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.451

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 272-2-nitrobenzaldehyde (11101)
 OpenBabel03282619383D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.6074    2.2598   -0.0899 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3363    0.2082    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -2.3660   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    1.0307    0.0449 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0617    0.5529    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.8051    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.4679   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.2484    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    1.0247   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.3334    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -1.7914    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    2.5339   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -2.3042    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.7367   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.6783   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -2.0137    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
11101

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 0.42
12 0.15
13 0.15
14 0.15
15 0.15
16 0.06
2 -0.52
3 -0.57
4 0.91
5 0.13
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 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>
00002B5D00000001

>  <PUBCHEM_MMFF94_ENERGY>
42.8472

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.456

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411980303557575718
12423570 1 14008867844226201802
12524768 44 18336544915552523307
161256 15 18336837394261703207
16945 1 18410856555561100121
18185500 45 17543911209289170979
193761 8 18338235964472894617
20871998 184 17475525348327327542
21040471 1 18050003595187468648
23552423 10 18335423435082612807
241688 4 17834113039595637705
2748010 2 18121220045650103365
5084963 1 18129946809236418393
66348 1 17905045107462730473

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.04
2.35
0.63
0.64
0.01
0
0.14
0.09
-1.12
0.16
0
-0.1
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.626

>  <PUBCHEM_SHAPE_VOLUME>
113.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 271-2-Nanonone (13187)
 OpenBabel03282619383D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.4454    1.3182   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.3849    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.5537   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.3946   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    0.2307    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    0.5453    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.6791   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -0.2266   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.0872   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -0.7124    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.9762    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    1.0909   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -1.1593   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.2460    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -1.0022   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.0858    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    0.8584    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.9140   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.1682    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.2208   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -1.3010   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -1.3375    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -0.8376   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.8871    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    0.4650    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -0.0375    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -1.2968    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -1.3745   -0.8377 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 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  9  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 10  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>
13187

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
7 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_CONFORMER_ID>
0000338300000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.4112

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413108364059678466
114248 4 18060701705986840018
14123238 8 17967533480195349078
15501527 16 18342179930072956897
17834072 33 18261394502590043454
17834076 25 14548739508010114159
190213 19 17095526192626083419
20279233 1 18271535255425916726
20645477 70 17988649536952089118
20719005 15 18410575093543183330
20828058 21 18411420609310599574
22485316 2 18273493472934563750
23402539 116 18412820300882736975
366044 4 18407759248686491258
42788 4 18410855468744476642

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.52
0.94
0.61
4.99
0.12
0
-0.34
0
-0.53
0
0.03
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.835

>  <PUBCHEM_SHAPE_VOLUME>
130.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 270_2-monopalmitin_123409
 OpenBabel03282619383D

 61 60  0  0  0  0  0  0  0  0999 V2000
    1.1455   -0.1202    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.0328    2.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    0.6132   -2.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    1.6551    2.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    0.7771   -3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.5398   -4.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    0.9623   -2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.6106   -4.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.1180   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    0.5021   -5.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -0.1394   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972    0.4484   -6.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    1.1572   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103   -0.8410   -7.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    1.3362    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284   -1.0176   -7.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0350    0.1172   -8.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    0.1497    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483    0.2627   -9.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.0192    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.0302    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.3907   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    1.3962    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    1.6302   -4.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    0.8181   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.6647   -5.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -1.3941   -3.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154    0.9652   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    1.9586   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706   -1.5949   -4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.5582   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -1.1060   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.0439   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    0.4410   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373    1.4857   -4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -0.3010   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -1.0126   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    1.3239   -7.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    0.5473   -6.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.0299   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.1991   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.8546   -8.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882   -1.7131   -7.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.5340    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    2.2359    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362   -1.9679   -8.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7669   -1.1127   -6.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120   -0.0819   -8.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    1.0675   -7.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -0.7957    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    0.3463    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837   -0.6741  -10.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091    1.0484  -10.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894    0.5356   -9.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -0.7720    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -0.4953   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -1.3313   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    1.5586    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    2.1460    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    0.5549   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.1208    2.5048 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 22  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  1  0  0  0  0
  4 61  1  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
  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 14  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 16  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 17  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 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 22  1  0  0  0  0
 21 23  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
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
123409

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
252

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid 1,3-dihydroxypropan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxypropan-2-yl hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanyl)propan-2-yl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid (2-hydroxy-1-methylol-ethyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BBNYCLAREVXOSG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
330.27700969

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.5

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)CO

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.27700969

>  <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 269-2-Methylundecane (23459)
 OpenBabel03282619383D

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.8373    0.5465    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.1850   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.2474   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.6097    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    0.3968    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.1019   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.4126   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036    0.2700    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    0.8109    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.4370    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -0.5005   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202    0.2504    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.7618    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.5134   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.4136   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.1431    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.4154   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.2391    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    0.8799    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.5555   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.5266    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    1.4001   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.2969   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.4015    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.5783   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240    1.2757   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    0.3990    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    0.3420   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    1.7614   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    1.0304    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -1.3137    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -1.8730    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -2.1648    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -1.4880    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -0.6614   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6942   -0.3181   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068    0.4050    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    1.2287   -0.3716 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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  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 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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
23459

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
3 6 9 10 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>
00005BA300000001

>  <PUBCHEM_MMFF94_ENERGY>
0.4689

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18408886248716312997
12815109 37 18410856568235005421
13533116 47 18341047428806733162
14123238 8 17703792517749221028
1420 363 16805326587207420609
14251718 22 18410573998352864171
17834072 33 18343299279595178926
17834076 25 18410575093258294765
187816 3 16298386859991065577
20281389 69 18410856543035459697
20621476 8 17313381180987305533
20645477 70 18334574591238164954
20767249 13 17989207044801526989
20767249 213 17561365097354929245
220451 1 18272370884088868831
23035841 295 11891332054378682417
23218964 4 18409446977728569661
23402539 116 17917988387221503141
23521765 1 18341895199057023725
23536379 177 18408040693561065825
42788 4 18412826884577101405
4463277 17 18413671314050386881
57483677 66 18335417980426953467
8209 1 18343584049086105765

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
17.73
0.97
0.67
10.37
0.18
0
0.22
0.54
-1.05
0.08
-0.06
0.02
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.028

>  <PUBCHEM_SHAPE_VOLUME>
163.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 268-2-methylnonane (13379)
 OpenBabel03282619383D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.0145    0.0046   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -0.2710    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -0.1676    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -0.0445    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.1304   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -0.1062    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    0.1487   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.3750   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.0579   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -0.0116    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.6758   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    1.0269   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.3001    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.3853    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.4917    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -1.1958    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.2126    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    1.1735   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.4886   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.1391    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.5446    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.1631   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.5470   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.5434   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.1176    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.5619   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -0.9988   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -0.8781   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -2.0810   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287    0.1719   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364   -1.0245    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    0.6977    0.8769 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  8  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  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
13379

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
3 4 8 9 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>
0000344300000001

>  <PUBCHEM_MMFF94_ENERGY>
1.3461

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14634588263731828723
11287383 113 18334016129103061763
114248 4 18187644721718507737
14123238 8 15285359522615717387
14251717 144 17274826809437538542
177051 138 12175628381983568232
17834072 33 18342454898057708293
17834076 25 15936411134608968899
18186145 218 18114180826206632088
190213 19 18342738524385772778
20645477 70 18272655606377587334
20719005 15 16732700545531338379
20724930 37 11097852986570876888
22485316 2 16558742429860260183
23402539 116 17749096804141147751
23402655 69 18410856577094101876
42788 4 18260265248767390545
522135 26 17846499231698914658

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
10.98
0.93
0.88
9.18
0.14
0
0.36
1.59
-1.13
0.14
-0.29
-0.09
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.987

>  <PUBCHEM_SHAPE_VOLUME>
137.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 267-2-Methylene-11-hexadecynoic acid (10468018)
 OpenBabel03282619383D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.2873   -1.9516    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -1.9809   -0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.4464   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    1.9025    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.4338   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8927   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.9617   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    2.3342    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.9457   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.3821    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    0.0925    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    1.0675    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -2.4587    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -1.3751   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.3874   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -1.3705    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -0.0246   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    0.6133    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -3.5237    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.1145   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    0.4411   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    1.2476    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    2.9146    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    0.7817    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    2.4418    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.8818   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    2.5564   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    1.6132   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -0.0415   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    1.6476    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    3.3296    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675    1.9807   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    0.5880   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7168    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    3.1210   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -2.3801    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -3.4392   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267   -1.5300   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -1.4728   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.4381    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -2.4376   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    1.6780    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    0.0026    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -3.4553    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -4.4962    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -3.4842    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.9141    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 47  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 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  3  0  0  0  0
 13 14  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 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10468018

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.2
11 -0.12
12 -0.2
14 0.2
16 0.71
17 -0.2
18 -0.3
2 -0.57
42 0.15
43 0.15
47 0.5
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
3 1 2 16 anion
4 13 14 15 17 hydrophobe

>  <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>
009FBAB200000001

>  <PUBCHEM_MMFF94_ENERGY>
7.7626

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 9871479703083053460
12596602 18 17346600823816678280
13402501 40 18334298673516430450
13533116 47 18273495684663730592
13955234 65 18200867500479833248
14251757 17 18260828176581409171
14429380 30 17906169552210005974
15110567 62 18409450250478143330
15537594 2 18131066061135520908
15799311 1 18263666059079593581
20645477 70 18334853918683839432
21623969 137 18411134771079892776
23559900 14 18334569140260099741
3089732 80 18335140877673897234
33382 64 18411421713149304552
338550 245 18335421335102035918
444735 86 18262220218574685747
484989 97 18335152998916164578
6433294 58 18337388245266430030

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
15.6
3.81
1.14
6.09
2.34
0.05
5.25
0.56
-4.26
0.7
1.18
-0.1
1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
709.963

>  <PUBCHEM_SHAPE_VOLUME>
233.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 266-2-methylene hexanal (70612)
 OpenBabel03282619383D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.8117   -1.8095   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.1685    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.0370   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.3546   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -0.2558    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.5286   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -0.6675    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.7181    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    1.0447    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -0.6976    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    0.8365   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -0.9037   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.2328   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.4968   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.1432    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -0.3992   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.6064    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.4736    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    2.6348    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    1.8172    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 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 15  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  8  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
M  END
>  <PUBCHEM_COMPOUND_CID>
70612

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.06
19 0.15
20 0.15
4 0.14
6 -0.12
7 0.5
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 8 hydrophobe
4 2 3 4 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>
000113D400000001

>  <PUBCHEM_MMFF94_ENERGY>
0.9482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17894619340919263941
12932764 1 18343303690959251765
14325111 11 18410012165381044649
20645477 70 18410567375835521679
20653091 64 18341055125087128856
20711978 78 18339347604887783380
20871998 22 18055919797043077838
21040471 1 17977943811148859844
23552333 60 18059861674718665848
23552449 11 18335411348896825450
29004967 10 18337664218436916216
3248919 1 17603867849208977573

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.83
1.4
0.77
4.45
0.16
-0.04
0.48
0.79
-1.46
0.1
0.17
-0.05
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
287.677

>  <PUBCHEM_SHAPE_VOLUME>
102

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 265-2-methyldecane (23415)
 OpenBabel03282619383D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.5688    1.1126   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    0.3355    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.9240    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.6000   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -0.5081    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -0.1153    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    0.1289   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -0.9870   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -0.6100    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -0.5458    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.3347   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    0.8759   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    2.1824   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.7396    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    0.6025    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    1.2537    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.6032   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    1.6793   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.2836   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.1776    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -1.1933    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.2199    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    1.2072   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.2545   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -1.9676   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.1023   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -0.2922   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -0.2879    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    0.0198    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -1.6418    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.1445    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -1.6215    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -0.8243    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.7309   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -0.7558   -1.1768 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  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  8  1  0  0  0  0
  5  9  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 10  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 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
23415

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
3 5 8 9 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>
00005B7700000001

>  <PUBCHEM_MMFF94_ENERGY>
0.7501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18272647935280841405
11401426 45 10953743309254507784
114248 4 15791451534746293866
13214271 11 14405185075734449721
13288520 33 18334860510951677773
13690532 89 17821449062346172392
14123238 8 18408885131655589908
14123255 352 10447929468511298714
1420 363 18334299768775029050
14251718 22 16443068317929569530
14350574 20 17023191556307825337
15501527 16 10735873980324662178
17834072 33 18410013260750952476
17834076 25 8502654805263446560
18342897 14 14045741521557882050
200 152 17822007605563064052
20112054 13 14045748118791256769
20281389 69 11383832654115803458
20300324 65 13623525762536922623
20645477 56 10809343334850870741
20645477 70 13912589529985057016
20671657 53 17603590741818680365
20719005 15 18260831492865762936
20724930 69 11095883765445668676
20767249 213 11959731560472503571
20828058 44 17275102842495109598
21426921 1 18114460050821518181
22485316 2 18201717323481306854
23402539 116 17894909599025174908
23402655 69 15140949634857764702
351380 3 18408602565240591802
42788 4 18186522094729809864
49783359 22 17703785920869586166
57265010 4 16630531752162849555
57483677 66 18341611478419319094

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
12.79
1.04
0.91
10.63
0.08
-0.11
-4.04
0.95
-0.76
-0.1
-0.71
-0.17
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.336

>  <PUBCHEM_SHAPE_VOLUME>
150.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 264-2-Methylbutyl 3,4,5-trihydroxybenzoate (138753434)
 OpenBabel03282619383D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.6471   -0.4107    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -2.5348    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.7453    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -1.5096   -0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    1.2535   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    0.1859    0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0198    1.1359   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -0.9401    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    0.9991    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.4371   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -1.3217    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -0.6441    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -1.3985   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7479    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.3852    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.7611   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.6308   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -0.2787    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.9116   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    1.6539   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -1.5918    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -1.5540   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.5242    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.7481    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    0.3490    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.1398   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.2357   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    1.1779   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.4838   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.3618    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    3.0990    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.4511   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    2.2140   -0.0789 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 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  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
  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138753434

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.63
12 0.09
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
2 -0.57
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 9 hydrophobe
6 12 13 14 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>
0845359A00000001

>  <PUBCHEM_MMFF94_ENERGY>
36.3015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410012139268804372
10608611 8 18269266868184419986
10670039 82 18334023778698578180
11132069 177 18335976506410819289
11715629 250 18131340934604708426
12173636 292 18340760438806729565
12390115 104 17843980139360828217
15196674 1 18411133636622762778
18186145 218 17846786212945135386
20510252 161 18343298167425444595
20645477 70 16271940332841548990
21524375 3 18409445852320979450
23048698 100 16805599296256106858
23366157 5 17971193629761337682
23402539 116 18340193167931747982
23557571 272 18272384099856135111
23559900 14 18125432021314849882
4409770 3 15878686444045499754
474 4 17821734905494546586
4990 188 17775290465059314806
5104073 3 18411133602516655099
5281201 14 17132123446152932040
537710 114 18334296512868078260
57096353 35 18410287034228958863
633830 44 17775565334054694064
7364860 26 18126561215672572570

>  <PUBCHEM_SHAPE_MULTIPOLES>
320.51
9.15
2.12
1.12
2.74
0.13
-0.2
2.29
-1.36
-1.33
0.1
2.08
0.3
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.481

>  <PUBCHEM_SHAPE_VOLUME>
185

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 263-2-Methyl-5-(3,4-methylenedioxycinnamoyl)pyridine (5377776)
 OpenBabel03282619383D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.0122   -2.1624   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.6086    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    2.5292   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.6602   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -0.8828   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    0.0044    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    0.8928   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.4693   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    1.3542    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    1.7993    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -1.9810    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    1.3790   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    0.4909   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.6570   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    1.3178   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    1.0422    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268   -1.0982    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.2344    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -0.8441   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132   -1.9943    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.2024   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.0497    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.8601    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -2.3367   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.5853    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    2.4446   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.3952    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    2.0897    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    0.6454    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -1.3387   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739   -3.0130   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444   -2.0397    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364   -1.6281   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  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 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5377776

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 0.56
12 -0.18
13 0.09
14 -0.14
15 0.47
16 -0.15
17 0.17
18 -0.15
19 0.16
2 -0.36
20 0.14
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.62
5 0.08
6 0.08
7 0.03
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_CONFORMER_ID>
00520EF000000001

>  <PUBCHEM_MMFF94_ENERGY>
59.897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.679

>  <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18410564102754450493
11578080 2 16843303848012743194
12107183 9 17838626556429329433
12596602 18 17560804350624896355
12633257 1 16486972946803018677
12916754 54 18409731750713299041
13073987 5 18343866632117231153
13167823 11 18411698781272830249
13288520 33 18408604760480349053
13402501 40 18410857663547274043
13533116 47 18341333395791396353
13551218 46 18413672422389391191
13685833 64 18334298708224172539
13955234 65 18271238456380720144
1420 369 18335139799695011311
14216079 64 18409729586962255495
14251751 18 18410856534012443148
14341114 176 18343023272486564296
15196674 1 18411136939410389269
15352361 1 18409449197841650253
15880784 105 18341898502060954705
17492 89 18268147565812041758
17844677 252 18411987957237348049
17857418 61 18410854352037246399
1813 80 17603585248629277509
18222031 100 17167861971896454588
19141452 34 18413109463898457949
193927 3 17894639183837021833
20028762 73 18342173367047021614
20403669 9 18411986853425225087
20645477 70 18335138691978518864
21065198 48 18272094902502125137
21197605 99 18270121343381223022
21267235 1 18413112741090406110
22950370 63 18410578405058264913
23402539 116 18260827090387413925
23522609 53 18120689930786029012
23559900 14 18410283709982521025
239999 70 18202571674808828078
26918003 58 18131348579224839977
2838139 119 9223231823568987931
2871803 45 18113612387221605619
3004659 81 18113898273140343556
314194 84 18269274732786445029
3421961 26 18341328989345361384
351380 3 18333730217129995035
4073 2 18187932832008416483
4214541 1 18411699846710062913
465052 167 18273218573837535782
5104073 3 18273211976124425104
559249 180 18409446969470996383
5718773 13 18189047621526473930
5924683 9 17417238961945714671
59682541 35 18342729763659986792
7495541 125 17989200469301828664
77779 3 18411981351482441312
7970288 3 18265614480348697779
9709674 26 18334017228340402480

>  <PUBCHEM_SHAPE_MULTIPOLES>
389
15.83
2.31
0.67
4.68
0.23
0.01
9.02
2.11
-0.3
-0.1
0.14
-0.03
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
854.883

>  <PUBCHEM_SHAPE_VOLUME>
209.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 262-2-Methyl-5-(1-butyn-1-yl) pyridine (589045)
 OpenBabel03282619383D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1854    1.1490    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -0.0737    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    0.0721   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -1.2508   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.1679   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.1902    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.1253    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.4058   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -0.6750    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    0.1892   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.2864   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -2.2126   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.0776   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    2.1873    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666    0.8770    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587   -0.5530   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.7345    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.3312   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.3909    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164   -0.5719    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -1.6743    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.6100    1.6077 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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  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
  7 15  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 11  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 11  3  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
589045

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 -0.07
11 -0.2
12 0.15
13 0.15
14 0.15
2 0.17
3 0.07
4 -0.15
5 -0.15
6 0.16
7 0.14
8 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 1 2 3 4 5 6 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>
0008FCF500000001

>  <PUBCHEM_MMFF94_ENERGY>
14.6009

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12823296797146480872
11401426 45 18273210898525132253
12932764 1 13768201757277240076
13024252 1 15213018258793662781
13380535 76 18413110549913754390
13690532 89 18333731325099402679
14325111 11 18411420592278481868
190213 19 17676206883742460936
20279233 1 17489877042008730894
20645464 45 17847065488465956671
23402539 116 18202275901537933229
23463225 33 18334857191205845046
23559900 14 18342737455735624472
366044 4 18341895195063016151
42 15 18334294254058132914
69090 78 17988921184405043462

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.22
1.18
0.66
6.11
0.06
-0.01
0.78
-0.87
-0.41
-0.01
0.17
0.03
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.436

>  <PUBCHEM_SHAPE_VOLUME>
126.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 261-2-methyl-2Z-butenoic acid (643915)
 OpenBabel03282619383D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2337    0.6789    1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    0.8016   -1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.6904   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.2067   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -2.1407   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    1.2284   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.3289   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.9232    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -2.3804    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -2.3716   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -2.7911   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    1.4436    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    1.9389   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    1.4156   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    1.3517    1.1923 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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  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
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643915

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
15 0.5
2 -0.57
3 -0.12
4 -0.29
5 0.14
6 0.14
7 0.71
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
1 6 hydrophobe
3 1 2 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0009D34B00000001

>  <PUBCHEM_MMFF94_ENERGY>
12.4474

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8349517376767682891
16714656 1 17976844277650420191
20096714 4 18334864900302837317
21040471 1 18411136965301538319
24536 1 18114180774962443077
29004967 10 17466526507057956123
5943 1 11391479980503128650

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.02
1.72
0.88
1.39
0.67
0.05
-0.38
-0.02
-0.71
-0.04
-0.27
-0.32
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.238

>  <PUBCHEM_SHAPE_VOLUME>
83.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 260-2-methyl-2-(4-methyl-3-pentyl),6,10-dodecadien-1-yn-3-ol (102805)
 OpenBabel03282619383D

 40 39  0  0  1  0  0  0  0  0999 V2000
    3.6422    1.5986   -1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -0.3788   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.3711   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.3016   -0.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8852   -1.3162   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -2.0477   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -0.3653   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.4345   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -0.5078   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.7557    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -0.0652   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.4281    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    1.0739    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    2.3521   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.2138    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    0.5321    2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -0.4659   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -1.4019   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.3679   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.5465    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -2.0744   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -3.0973   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -0.0992   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.4509    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0838   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -1.5175   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.5920   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -0.0123   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -1.3399    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.8451    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.4785    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.0268   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.4897   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183    2.7349   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    3.1115   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    2.2166   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.2936    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    1.9686    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    1.5358    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    0.6241    3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  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  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  3  0  0  0
  5 10  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 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 29  1  0  0  0  0
 10 30  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 16  3  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
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102805

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
289
88
399
103
411
299
242
245
400
27
332
92
124
334
139
347
115
74
261
431
78
339
106
76
176
390
263
326
367
435
169
297
342
35
322
389
296
109
414
253
428
319
209
424
233
333
238
350
274
40
290
258
249
83
271
19
221
131
336
451
346
31
370
123
305
226
292
47
234
256
320
286
237
30
192
99
80
375
13
175
230
61
312
313
358
191
379
98
366
181
70
458
252
404
416
215
456
365
68
349
262
129
437
216
376
257
97
119
341
24
53
167
219
310
116
8
147
89
324
65
378
355
163
449
301
204
345
33
102
279
18
284
112
393
269
388
227
439
459
251
91
321
187
392
138
207
436
26
397
311
452
444
229
408
403
240
153
69
291
359
268
93
429
430
387
373
354
351
450
218
58
158
85
325
142
288
3
225
39
280
243
223
427
455
177
426
273
161
295
391
300
62
222
166
421
154
205
41
446
126
111
44
383
374
100
195
265
364
395
7
363
266
304
396
352
113
241
214
308
160
264
75
356
432
45
405
120
386
443
210
144
148
454
239
11
398
28
178
165
448
86
285
16
185
348
228
270
306
298
217
445
49
5
146
108
410
406
59
381
186
117
122
247
327
413
10
199
184
255
95
368
244
212
276
323
162
293
281
194
79
423
340
81
440
150
420
302
232
101
197
14
315
173
56
136
447
135
170
42
71
87
152
412
371
407
337
384
360
179
419
104
314
134
394
401
344
453
202
335
248
114
157
415
385
90
287
183
72
382
329
164
189
343
171
130
317
132
254
236
48
267
418
260
145
182
338
20
67
235
357
63
441
159
73
203
66
55
250
23
12
442
198
259
380
29
231
50
149
133
141
283
294
25
330
143
309
457
57
60
220
118
402
128
331
43
174
4
180
224
84
282
434
107
377
168
417
121
82
425
272
140
32
96
190
51
361
303
172
372
409
9
246
155
110
2
307
94
196
213
208
193
277
52
37
278
353
105
156
34
125
211
17
200
21
369
22
206
275
201
46
438
77
422
316
151
433
54
362
137
64
15
127
188
36
318
6
38
328

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.14
11 -0.29
12 -0.2
13 -0.28
14 0.14
15 0.14
16 -0.18
23 0.15
3 0.14
32 0.15
33 0.4
4 0.48
40 0.18
5 -0.28
6 0.14
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 16 hydrophobe
3 13 14 15 hydrophobe
4 5 6 8 11 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001919500000001

>  <PUBCHEM_MMFF94_ENERGY>
18.4848

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18202282515470973250
11132069 177 18410570669684924021
11543360 7 15626212525014442789
12403259 415 17846785143160674786
12500047 106 18202002148633229214
12596602 18 17168153376758516705
12788726 201 17683243934070264578
13583140 156 17417808495598814166
13675066 3 18201720690793975158
13911882 115 12324252637407327712
14123255 52 18336265618467136341
14123260 362 18341901783510926913
14251751 18 10809882078501156704
14251757 17 17703781544144866353
14251758 9 17823969052834642986
14251764 38 17703219723742009329
14252887 29 13334735730718970516
1741750 31 18343582928342578867
17834072 14 17275103955086818432
17834072 32 18336266730853558357
18186145 218 18272940383893484847
200 152 14907903751720514366
20432913 95 14490190518231517513
20645477 56 18202291307675495903
20645477 70 16128383700740736822
21065201 7 18342174505228685406
212916 134 18339910576168705363
23557571 272 18059026084947887391
23559900 14 18202006508515203270
341906 21 18341603841355439936
4028521 119 18131066000947884313
495365 180 17561072593213731254
5352402 22 14201400443458949305
573450 72 18188197792888757475
633830 44 18187365449939103726
90127 26 18187094982926434684
9862522 239 18115291286085899701

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.87
2.03
1.53
2.44
0.02
-0.82
-4.83
-0.03
-2.47
0.05
1.18
-0.34
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.99

>  <PUBCHEM_SHAPE_VOLUME>
200.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 259-2-methyl-1-hexadecanol (17218)
 OpenBabel03282619383D

 54 53  0  0  1  0  0  0  0  0999 V2000
    7.5678   -1.8879    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.5923    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.1507   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.0379   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.6097    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.5158    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.1495   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.0171   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    0.7115    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    0.3635    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    0.2322   -0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4297   -0.2187   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    0.2594    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778   -0.3855   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -1.2961   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    0.8338    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -0.0145    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5177   -0.6366   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    0.2462    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.6879    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.5367   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556   -0.9438   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.3610   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.0581   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.2576    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.7062    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.2047    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    1.6123    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.9448   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.4472   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -1.1121   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.3310   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.4269    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    1.8078    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.0488    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    1.4579    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    0.6153   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    0.0518   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -1.3133   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827    1.3497    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314    0.0325    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8640   -1.4766   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.1166   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358   -1.7519   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   -1.5540   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5773    0.5177    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372    1.9281    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350    0.5314   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2141   -0.3252    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3921    1.0761    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6344   -0.3140   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4553   -1.7293   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4137   -0.3378    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -2.8464    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 54  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 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  6  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  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
 16 48  1  0  0  0  0
 17 18  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
M  END
>  <PUBCHEM_COMPOUND_CID>
17218

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.28
54 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 18 hydrophobe

>  <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>
0000434200000001

>  <PUBCHEM_MMFF94_ENERGY>
4.828

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 18341614797964815302
14123256 10 13551187792664600949
14202775 3 18408891746180630363
14251764 18 17418094304086308092
14251764 46 18410856568229730660
14428016 248 7853573530950393551
15510794 2 18186806894306990379
155225 1 9655566415157726234
20812841 46 17632855352521274680
21095086 128 18333731321500871547
21150785 3 11818991889851815317
21315763 28 18410575093744156637
21362267 20 18341048610329967119
21362267 313 16558200289213525891
22224240 67 13326853331437925644
232437 2 18342458154070400831
23521765 1 18341895199421085581
23581129 1 18409449197646614365
246663 6 17603305955780555261
28498 318 18113899351119034799
33532 11 18260827077655720242
33684 2 12901542451094361821
4325135 7 13479132402271885075
5283156 175 18411420605094844508
67123 10 18060138756318326765
8209 1 17846500339784821725

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
38.28
1.03
0.76
35.04
0.33
0.02
7.34
3.96
-2.06
0.14
-0.32
0.07
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
653.404

>  <PUBCHEM_SHAPE_VOLUME>
235.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 258-2-Methyl[1,3,4]oxadiazole (558447)
 OpenBabel03282619383D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.0185    1.1169    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.5999   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0776    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.0299   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.7056   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.4939    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.4917   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.0397    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.4696   -0.0004 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  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
558447

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
10 0.15
2 -0.34
3 -0.34
4 0.3
5 0.18
6 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 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>
0008856F00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.8971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222936080568235139
20096714 4 18339644571716682217
21015797 1 9294127255206511080
21040471 1 18266459986786901953
29004967 10 18333737909453040217
5460574 1 9295294940982058273
5943 1 16748681019069670448

>  <PUBCHEM_SHAPE_MULTIPOLES>
107.65
2.13
1.07
0.57
0.86
0.01
0
-0.06
0
-0.22
0
0.03
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
216.013

>  <PUBCHEM_SHAPE_VOLUME>
65.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 257-2-methyl glutaconic acid diethyl ester (5373388)
 OpenBabel03282619383D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.5852    0.2260    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.3741   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -0.8592   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.7296   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.0928    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.2252    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.4291    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.2534    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    1.5957   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.5140    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.0201   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -0.1953   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    0.5686   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    0.9183   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.3662    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.1784    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -1.4329    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    2.3269    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.6083   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    1.9280   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -1.1002   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    0.4478   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.7555   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -0.8725    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.3983   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.6459    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.1235    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304    0.5176   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    1.4990    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    1.6143   -1.0072 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 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  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  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 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
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  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>
5373388

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.71
11 0.28
12 0.28
17 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.2
6 -0.12
7 -0.29
8 0.66
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051FDCC00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.5969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 17967813864245065788
12236239 1 17458061564582923378
12714333 28 18410292519176261664
12815109 37 18410293614171382692
14251718 22 18131349726402750343
14993402 34 18408599258732627417
15048467 5 18272371958010086305
15242433 33 18408321077305126194
15242439 84 17917991693655224522
17834072 33 12751229329136982320
17834072 8 17774999077630511189
17834076 25 18410292514480296365
187816 3 17749109993268353816
200 152 15913329082833471451
20279233 1 17988932175231641446
20344682 1 18344146990533975796
20645477 56 18407758136273682413
20645477 70 17346042151988605990
20681677 155 18261109694761182091
20871999 31 18336259154314872695
21119208 17 18408324393183084158
21150785 3 18408877461128881919
22485316 2 17989485229680613558
23402539 116 18187642539864760286
23557571 272 18342743975148151580
23559900 14 17703780466129134753
293599 30 18333730187608393369
42 15 9871751295080754128
42788 4 18333450945386877208

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
12.04
1.14
0.85
2.98
0.05
0.08
2.59
-1.73
-0.76
-0.13
0.4
-0.06
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.962

>  <PUBCHEM_SHAPE_VOLUME>
163

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 256-2-Methoxy-4-vinylphenol (332)
 OpenBabel03282619383D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.2429   -1.0307   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    1.7449   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.1506    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.2777   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.9106    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    1.1151   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.2423    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.8752    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.8104    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.4475   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.3501   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -1.9899    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.8639    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    2.9611    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.7801    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.7873    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -2.8072   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -2.8860   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    2.7067   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.9381   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.5919   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  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
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
332

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
4
3
1
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.15
21 0.15
3 0.03
4 0.08
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
6 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000014C00000006

>  <PUBCHEM_MMFF94_ENERGY>
38.629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408036325225898182
12138202 97 18264203617154407463
12716758 59 18196656194386775302
13024252 1 16153721872655672728
13380535 76 18197774397385266999
14128692 85 18337677524177040460
161256 15 18124595537852562000
16945 1 18338510816430868704
193761 8 18266457787858981721
20588541 1 18198906911583774452
20645477 70 17616802675845312543
20871998 184 18273497874869918974
20871998 22 18196092363664527426
21040471 1 18122620557107547240
21501502 16 18338523052713664620
23235685 24 18196646294170848260
23552423 10 18188209913428722612
23559900 14 18270678650854678502
241688 4 18336825385253776929
2748010 2 18339913926316977484
6333449 129 18341046324646248616

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.29
2.22
0.62
2.9
0.09
0
1.53
0.34
-1.7
0.01
0.08
0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.524

>  <PUBCHEM_SHAPE_VOLUME>
123.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 255-2-Methoxy-3-vinylphenol (14123549)
 OpenBabel03282619383D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.2574   -1.8289   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.6021   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.2802   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.4825   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    0.1301   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    1.6552    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.5050    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    2.2676    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.3341   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.6639    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.0734    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    2.2839    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.9885    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    3.3388    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.2098   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -2.4578    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.5263    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -3.7049    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.5239   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.4668    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.9215    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  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  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  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
  8 14  1  0  0  0  0
  9 11  2  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
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14123549

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.15
21 0.15
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
6 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>
3

>  <PUBCHEM_CONFORMER_ID>
00D7821D00000002

>  <PUBCHEM_MMFF94_ENERGY>
40.9999

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 17904213863919352116
13380535 76 17980469384740991196
16945 1 18412257307483789773
18185500 45 18196370316762481773
193761 8 17690560788651675876
20511035 2 17911519010626494412
20871998 184 16974472986249961007
21040471 1 18051409866248758509
23552423 10 17974580086898264574
23559900 14 17982468280635122412
241688 4 18125729984760057168
2748010 2 18194404617610624775
5084963 1 18130786763095084648
63268167 104 18271809076797195185

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.25
2.54
0.69
1.79
0.9
0.03
-0.32
0.03
-0.62
0.48
0.05
0.11
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.862

>  <PUBCHEM_SHAPE_VOLUME>
123.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 254-2-Methoxy-1,3,4-trimethylbenzene (591604)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.7430   -1.0746   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -0.7660   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.0862    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.2434   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    1.1311   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.4607    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.9832    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -2.2402   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.4480    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    1.7094   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.5984    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    2.1385    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    3.0559    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -2.4614   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -2.6839    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -2.7531   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -1.2488    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.8252   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.3271    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    1.2288   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    1.5905    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    2.7783   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.7938    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -2.1941    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.2465    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  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  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  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
  8 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
 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
M  END
>  <PUBCHEM_COMPOUND_CID>
591604

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.14
11 0.28
12 0.15
13 0.15
2 -0.14
3 -0.14
4 0.08
5 -0.14
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
1

>  <PUBCHEM_CONFORMER_ID>
000906F400000001

>  <PUBCHEM_MMFF94_ENERGY>
40.854

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410011056709861580
12138202 97 18042117666033429093
12423570 1 11589683358417010144
12524768 44 17982732974055268366
13380535 21 18195543505525035118
13380535 76 18194955258150923887
161256 15 18195816394846394244
16945 1 18266462001285059716
193761 8 18338798918357234420
20588541 1 18267303123316645908
20871998 184 18343300361990208766
21040471 1 18123186810012196932
23235685 24 18195798579411825116
2334 1 18339358690277930468
23552423 10 18260829319332872732
23559900 14 18199752454366070054
241688 4 17044294164872666352
2748010 2 18339634633336705556
5084963 1 17988360489457008914
528886 8 18340477859991788080
66348 1 18411411795858327596

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.4
2.43
0.7
0.56
0.18
-0.04
0.38
-0.33
-0.68
-0.06
-0.11
0.1
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.031

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 253-2-hydroxybi-flavonols (161860)
 OpenBabel03282619383D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.3075    0.8809   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.0058    2.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -2.8170   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.2750   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.4738   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.7594   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.0299   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.5179   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -1.7021   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.5373   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    1.9393   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    0.1007    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.0729   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.6446    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.8802   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.3317    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.3040   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    0.4334   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -2.4051   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -1.4898    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    2.9056   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.0245   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    0.6029    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    2.7976    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    0.4347    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.3834   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.6134   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.1215    2.8987 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 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161860

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
10 -0.15
11 -0.15
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 -0.53
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
3 -0.57
4 0.05
5 0.09
6 0.08
7 0.03
8 -0.14
9 0.47

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0002784400000001

>  <PUBCHEM_MMFF94_ENERGY>
55.3505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340204085860355709
10646746 165 18342455945955985744
11132069 177 18411983550795568061
11471102 20 16056880239162178528
11796584 16 18343028770715084406
12173636 292 18338796694007599013
12236239 1 17749108907153187788
12390115 104 18129115428808247513
12403814 3 17385721392194343173
12500047 106 18342454846296879422
12788726 201 17680157557538653867
13134695 92 15985106306313259312
13140716 1 18194405721971042995
13538477 17 18113897208036050346
14739800 52 18192423281412050440
15042514 8 18264776626597092483
15375358 24 17917710210325956012
15669948 3 18334855056190438975
16752209 62 18337100263435215523
16945 1 18410853287354913887
18186145 218 17632858598999149905
19862831 5 13110959833846139732
200 152 15719388455961334349
20279233 1 17775290473591220662
20510252 161 18272091561191499393
20645477 56 18412268336875507309
20645477 70 16486984964306110342
21065201 7 18342738546261958022
21618674 53 17822585978986586576
23048698 100 17095241414787925580
23175994 123 17060349534509654920
23366157 5 17825954719268944971
23402539 116 18342168968841365261
23493267 7 18187094952677151563
23526113 38 17489319538063434238
23557571 272 18130226081000505014
23559900 14 18272660021999125958
2748010 2 17980474886994972087
3268164 11 18271515460164054685
350125 39 17977389334690913077
4028521 119 18060419080075172433
474 4 16951982867083534988
495365 180 17346307164392626230
4990 188 17560803203847405516
6049 1 17774446117222296930
633830 44 17704067352923257145
69090 78 17632572764604403247
7364860 26 17983292629906404343
77492 1 17676483982179210510
8272917 22 16660921063262847753
9709674 26 18272658951893295574

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.86
1.81
1.17
2.19
0.72
-0.26
-2.88
0.45
-2.33
0.07
1.6
-0.08
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
787.68

>  <PUBCHEM_SHAPE_VOLUME>
186.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 252-2-Hydroxy-4-methoxybenzaldehyde (69600)
 OpenBabel03282619383D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.8394   -0.6292    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -1.7817    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.1946    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.2486    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    0.5311   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.8238   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.2137   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    1.1062    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    1.4960   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    0.9600    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    0.4091   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -2.2694    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    1.9071    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    2.5559   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    2.0508    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.0733   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.0166   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.0166    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.3860   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  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
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69600

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00010FE000000001

>  <PUBCHEM_MMFF94_ENERGY>
37.3753

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334577974859718589
11062470 55 17312820489527422109
11471102 20 18410288095264936453
12032990 46 18410582811335832546
12897270 3 18410856572567025980
13380535 76 18409729577428010419
14325111 11 18338799017189143329
161256 15 18339084765853349646
16945 1 18410575119022940709
193761 8 17906170646513322308
20201158 50 18407759244201191027
20588541 1 18408606984656151907
20645476 183 17678755650590839190
20645477 70 18339355254794723919
21040471 1 18266740366541605924
21501502 16 18195248819139270688
23235685 24 18336540603083578761
23402655 69 18268696252753943613
23463225 33 18334572434720957544
23552423 10 18189620444997258826
2748010 2 18265893545025134196
29004967 10 18334018315014607609
528886 8 18411695517102973139
53655031 270 18412826867355079856
53812653 166 18343297102046922536
63268167 104 18412829066726397681

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.91
1.54
0.59
1.59
0.2
0
-0.46
0
-0.41
0
0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.109

>  <PUBCHEM_SHAPE_VOLUME>
117.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 251-2-Hydroxy-2-cyclopenten-1-one (82674)
 OpenBabel03282619383D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9111    0.9729   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.7755    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.8905   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.5793    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.8144    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    1.3466    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    0.5816    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.4076    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -1.4058   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.8179   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    0.8169    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    2.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.1657   -0.0009 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  5  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  9  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
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82674

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
12 0.15
13 0.45
2 -0.57
3 0.06
4 0.14
5 0.49
6 -0.29
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
5 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>
7

>  <PUBCHEM_CONFORMER_ID>
000142F200000001

>  <PUBCHEM_MMFF94_ENERGY>
3.9128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18265624173635424766
20096714 4 18410575050424802768
21040471 1 18410575063304520832
23552423 10 18188212112868657662
29004967 10 17831309306567526697

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
1.93
1.66
0.59
0.01
0.33
0
-0.29
0
0.29
0
-0.04
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
270.038

>  <PUBCHEM_SHAPE_VOLUME>
76.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 250_CID_129853056
 OpenBabel03282619383D

 61 60  0  0  0  0  0  0  0  0999 V2000
    1.1534   -0.3716    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.3325    2.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    2.0485   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    0.8433   -3.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -0.4375   -4.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.8590   -3.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -0.5041   -4.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.0180   -2.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029    0.6325   -5.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.0845   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    0.6222   -6.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -0.1102   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -0.6440   -7.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.1589   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3556   -0.8229   -7.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.2618    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669    0.3308   -8.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.0856    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836    0.5211   -9.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.0294    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.2943    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.3575   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.8849   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.5351   -5.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.3089   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.7285   -4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.8892   -3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958   -1.4764   -4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -0.4794   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    1.0293   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.0045   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    0.5715   -5.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587    1.6028   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -1.0644   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.0523   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111    1.5130   -7.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    0.7244   -6.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -0.2322   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -1.0065   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -0.6260   -8.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -1.5304   -7.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    2.0547   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    1.2068   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578   -1.7577   -8.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -0.9506   -6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.3597    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    2.1922    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1433    0.1268   -8.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    1.2656   -7.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -0.8835    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.2055    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163   -0.3992  -10.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1491    1.3192  -10.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    0.7996   -9.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    0.6291    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.1491    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.4790   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.2376   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.9567   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.7389   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.8045   -3.2618 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 23  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  1  0  0  0  0
  4 61  1  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
  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 14  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 16  1  0  0  0  0
 14 42  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 18  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 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 22  1  0  0  0  0
 21 55  1  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
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
129853056

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
254

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACwgAMCCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAACQAAFAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid 3,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
3,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-bis(oxidanyl)propyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid 3,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-16-18(20)21/h18,20-21H,2-17H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SSNIGRPAHXCXDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.6

>  <PUBCHEM_EXACT_MASS>
330.27700969

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCCC(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCCC(O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.27700969

>  <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 249-2H-Pyran-2-one, tetrahydro-6-nonyl- (520296)
 OpenBabel03282619383D

 42 42  0  0  1  0  0  0  0  0999 V2000
    3.0990    0.6597   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    2.5593   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.7396    0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6803   -1.2625   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.4220    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -1.5507   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.9169   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.0306    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -0.8932    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.4914   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    0.5213   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    0.3780    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.3310   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753   -0.1324   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    0.7563    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    0.2336   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.7879    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.3098    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -1.2262   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.4206    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.6205    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.5840    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -1.5792   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -1.9411    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -0.9611   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.0005    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.0143    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -0.8801    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.4651   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -1.5290    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -0.4910   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    1.0444    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    0.5035   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    0.3816    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    1.4135   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -1.1599    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417   -0.1613   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838    1.7787   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0626    0.8042    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1824    0.8844    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5638   -0.7754    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846    0.2014   -1.3987 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 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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  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  8  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
 14 15  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
 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>
520296

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
439
166
10
537
43
467
152
297
566
563
106
350
9
255
547
160
411
8
68
507
15
446
2
45
13
593
224
552
233
247
67
243
285
280
20
56
310
335
540
276
475
72
518
103
147
3
204
110
52
40
470
146
496
77
409
75
400
7
513
78
71
534
177
386
85
50
543
463
221
143
371
27
438
210
509
218
452
364
63
259
461
61
237
83
523
22
565
14
205
427
137
209
373
203
192
525
383
39
5
482
486
70
521
273
37
516
214
315
404
307
303
423
363
410
349
129
442
381
305
136
94
36
440
510
271

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 2 acceptor
6 1 3 6 9 11 13 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>
0007F06800000001

>  <PUBCHEM_MMFF94_ENERGY>
9.1346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977665308902233754
11287383 113 18408325509795817291
125118 31 18113339679006986613
13167372 99 18341615858900930321
13533116 47 17096076992064518147
13885169 127 10447936062483817539
14123256 10 17561363972511211275
14251732 16 18335703884216397475
14251764 46 18411981347229529187
14429380 56 18336817667872811989
14933364 13 18408324380820428149
15183329 4 18060424607866874745
155225 6 17680439045785693892
17834072 33 18343581867111026015
17834076 25 17918273139184439795
19427546 62 18409731798269247110
20157964 124 18412546500580320582
20281389 69 18259983756647941933
20645477 70 18341897342757985694
21150785 3 17846778521259886863
212847 35 18273494585330827256
21315763 28 18411135806208988099
221357 26 18412265008708713728
22224240 67 17167863067688212523
23521765 1 18342174445599958891
29717793 49 17703795803689392094
33532 11 9943806682255046013
335352 9 18411705375087165342
4073 2 17968664924689278251
42788 4 18410292493654410227
4325135 7 18202001019309544125
465052 167 7853574621185966248
54446538 1 18341332214933989169
6025842 7 18342741780261900254
67123 10 18410292507425327567
8209 1 18343581824578019363

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
21.28
1.53
0.66
36.17
0.69
-0.01
4.83
1.42
-2.91
0.07
0.08
-0.03
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.115

>  <PUBCHEM_SHAPE_VOLUME>
196

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 248-2H-Inden-2-one, 1,4,5,6,7,7a,-hexahydro-7a-methyl-,(S)- (22216641)
 OpenBabel03282619383D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -3.2591    0.3228    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.7850   -0.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716   -1.1289    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.7158   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.1349    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.4524    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.4457   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.0647    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.4912   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    1.2727   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.1706    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -2.2151    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.8057    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.4431    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.8956   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.8754   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.6656    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.1904   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    2.5310   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.5004    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    1.4994    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -2.5797   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -1.2414   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -1.2147   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.3112   -0.2183 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  9  1  6  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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  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  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 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
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22216641

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.49
2 0.14
25 0.15
4 -0.28
5 0.06
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 4 5 10 11 rings
6 2 3 4 6 7 8 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>
0152FFC100000001

>  <PUBCHEM_MMFF94_ENERGY>
15.4529

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.326

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412543184923259067
12423570 1 8593972436863148150
13024252 1 17607789897168538620
15557651 10 16343692218937685224
15775835 57 18342176729947684080
16945 1 18334006194479715592
18185500 45 17834101323199154054
20820808 20 11383820584819585338
21040471 1 18340493390366709564
23235685 24 18272931609175234656
23552423 10 18041561471968592596
241688 4 17404598679170763642
2748010 2 18335138708578145884
29004967 10 14129059201174865474
369184 2 17968083235740179376
5084963 1 18411416202579253936
528862 383 17894906377841842368
68250623 7 18191874628502151002

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.41
1.64
1.02
0.98
0
-0.27
-0.66
1
-0.32
-0.27
-0.21
0.34
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.331

>  <PUBCHEM_SHAPE_VOLUME>
126

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 247-2-hexyldecan-1-ol (95337)
 OpenBabel03282619383D

 51 50  0  0  1  0  0  0  0  0999 V2000
    2.1493   -3.6181    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.6947   -0.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1625   -0.5473   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -1.1549   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.0102   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.1800    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.1782   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -2.4870    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.3814   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -0.2826   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728    0.9074   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    1.3819    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    0.4421    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    1.9672   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    1.5945    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883    2.9872    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743    1.1350    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.3743   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.0131    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.1812   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -1.9971   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -0.6558   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -1.7021    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -1.5554   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.6542    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.6843    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.8608   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.7396    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -2.8639    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.8733    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -0.8639   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -0.9471    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.4404   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    0.8742   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    1.5609   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    1.5012    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    2.1927    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.8871    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -0.2258    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -0.1481   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    2.4488   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639    1.1641   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387    2.2398   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793    2.2108    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -4.0799    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    2.5309    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985    3.3917    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    3.8214    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7101    0.5208    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2432    1.9981    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8741    0.5435   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 45  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 18  1  6  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  9  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 29  1  0  0  0  0
  8 30  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 11  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 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 46  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
M  END
>  <PUBCHEM_COMPOUND_CID>
95337

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
45 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 17 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>
0001746900000001

>  <PUBCHEM_MMFF94_ENERGY>
3.9309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
13073987 5 18115592522755816861
13533116 47 17969789562519326795
13668630 136 10447925062603093637
13685833 64 8286202742801189164
13955234 65 18116712919960981362
14251732 16 18409733955001660531
14461889 52 17968106339145030515
14565420 104 18333447647263652338
15048467 5 18342176661528738173
15475509 35 15864901025281258010
1768 124 12757144688736474784
1768 4 18271534173653438225
20281389 69 18333731295098318581
20388580 30 10159695820254319074
20526848 3 18342741831489985285
20621476 66 18338236093839352548
21095086 4 12541789888262335440
21150785 3 17132113538048398237
21304304 249 7925915889282467504
22224240 67 18114179761118033139
270888 7 18341048622955178236
300161 21 18260266318483578023
33532 11 8142080953777739809
4073 2 18335144206959808907
4340502 62 17603589599716153539
445580 126 18411974759250824896
465052 167 7925910391813440416
5104073 3 17824263696824603417
543368 44 18272653450688872881
59682541 35 18114187458380156737
59682541 52 16916800561126900788
6327066 14 18200313346534368740
6438161 24 10879994627467813340
77188 2 17689150115956900178

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
22.54
3.05
0.82
25.54
1.27
0.01
-25.6
2.32
-5.57
0.96
-0.54
0.19
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.301

>  <PUBCHEM_SHAPE_VOLUME>
222.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 246-2-Hexyl-1-octanola (545551)
 OpenBabel03282619383D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -0.0883   -2.3313    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -0.1886   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    0.3337    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.3197    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.0386   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -0.0737   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.7176   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.5537    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.5342    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.2060   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    0.1666   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    0.7361    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    0.7747    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711    0.3692   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669    0.3556   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    0.2297   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    1.4284    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -0.0246    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    1.4145    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.0495    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    0.3027   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923   -1.1270   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.2645   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.1627   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -2.0929   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.0436   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    1.6448    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.1916    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.1800    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.6256    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.8842   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.6091   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.9255   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    0.4976   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    0.3453    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    1.8279    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.4816    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    1.8683    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -3.2925    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -0.7173   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5146    0.7743    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.7748   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -0.7306   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148    0.8200    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    0.6624   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  7  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  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
  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 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  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
 15 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
545551

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
39 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 15 hydrophobe

>  <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>
0008530F00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 17989207054056242749
12714333 28 17704071793755534109
13533116 47 18201154352844807642
14123256 10 17346599672881649441
14251764 18 18187078468492436147
14251764 46 14418132916078493041
17834072 8 17275385412804609592
17834076 25 18410573985225531533
187816 3 17561084713352575138
20238998 120 9223234039699136603
20281389 69 18334572443633184628
20621476 8 18202846534971640652
20735858 18 15285358418561345681
20767249 213 18334295383592424620
21150785 3 15769775757994692093
21267235 1 9223230762743486831
22224240 67 18186237342571778667
23402539 116 18201715184761732004
23521765 1 18341894090834323949
246663 6 12031783687254726437
33684 2 17561082501565925149
366044 4 18342738524586590070
59682541 35 13045952321356214084
59755656 520 18409441509666139615
8209 1 17561363980452624100

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
20.77
1.23
0.76
0.06
0.87
0.02
-7.82
-1.54
0.01
0.2
0.01
0.08
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.509

>  <PUBCHEM_SHAPE_VOLUME>
196.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 245-2-Hexenyl; isovalerate (5352460)
 OpenBabel03282619383D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.8151   -0.6877    0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.7019   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.3771    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    0.0558    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    1.1340   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1588    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.8824    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -0.4120    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    1.0415   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.5343   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.7632   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -1.1955    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    1.4096    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    1.9729    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.2420    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.4757    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6295   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    2.0865   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    0.5258   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    1.6626   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    2.2981    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    3.1533   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.5813    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -1.0807   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    1.2063   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.7138    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -2.5805    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -1.3950   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.6581   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -1.3072    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200    2.4519   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    0.7773   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    1.2933    1.2791 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  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
  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 17  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
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  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 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 12  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5352460

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.29
2 -0.57
29 0.15
30 0.15
4 0.06
7 0.66
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051AC0C00000002

>  <PUBCHEM_MMFF94_ENERGY>
5.9698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334299781253820429
122479 349 18335138713327157723
12596602 18 14490478582041923789
13081056 2 18337108961118042709
14123260 362 17988934366292508841
14252887 29 13190329159060820602
14415576 193 18271805692389352695
177051 138 9079117769353825155
17834072 32 18412826889420610413
17834072 33 18343012320810277983
18186145 218 18260822670734262399
20374829 77 11023834955074653991
20621476 66 18261678190097988364
212847 35 18335138674360936192
21354914 76 8718829799258981641
21501925 9 8214151732937628270
21503847 285 18260268507972348072
21652331 79 18334293146152067733
22289505 5 18342177726443296348
22485316 2 9151172060883863739
23402655 69 18273214209412134972
23500284 214 18113620109952806979
23557571 272 18200604716841442319
449060 62 18407759235431862903
59345605 21 10952051147784918437
633830 44 18408880707671087343

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.39
2.1
0.86
11.19
0.41
0.02
6.04
0.54
-0.54
0.12
-0.58
0.04
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.375

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 244-2-Hexanone, 3-methyl-4-methylene- (536968)
 OpenBabel03282619383D

 23 22  0  0  1  0  0  0  0  0999 V2000
    1.6307   -0.0153   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -0.1839    0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8967   -0.3386   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    0.8970   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.4364    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    0.3212   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.0057    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -1.4830   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.2332    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.5801    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    1.7955   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    0.8872   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -1.8859    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.1890    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.1920    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    1.9096    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    1.0607    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.1448    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -2.3860   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -1.5410   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.6994    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    2.1116    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.5654   -0.2850 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  6  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  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  9  1  0  0  0  0
  7 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
M  END
>  <PUBCHEM_COMPOUND_CID>
536968

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
19 0.15
2 0.2
20 0.15
3 -0.28
4 0.14
6 0.45
8 -0.3
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 7 hydrophobe
1 8 hydrophobe

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0008318800000001

>  <PUBCHEM_MMFF94_ENERGY>
8.3485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10013649979431733594
12716758 59 18131067164572622786
15775835 57 18408321073078776153
19837323 101 18059580225690944325
20653085 51 18199483201943195344
21040471 1 18408324367270849085
21922407 69 18118372194591184643
24536 1 17560785650305471517
29004967 10 16127820810589841902
5084963 1 17969800604288933157

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.44
1.51
1.21
0.6
0.3
0
-1.78
0.28
0.14
0.2
-0.23
0.33
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
332.239

>  <PUBCHEM_SHAPE_VOLUME>
113.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 243-2-hexanone (11583)
 OpenBabel03282619383D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.6739   -1.3264   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.2323   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    0.5771   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.6796   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -0.3271    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.0972   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.7263    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.8847   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.8889    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    1.2416    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    1.2114   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.3057   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.3319    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.9505    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    0.2726    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.9853   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.3584   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.3427    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.0660    0.0425 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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  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
  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  7  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  END
>  <PUBCHEM_COMPOUND_CID>
11583

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
6 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002D3F00000001

>  <PUBCHEM_MMFF94_ENERGY>
0.0163

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17312819398695360781
12932764 1 17203317906145666777
14325111 11 18410856542839748005
14390081 3 18343581854078483064
23552333 60 18342738473136393810
23552423 10 18190183386323776819
29004967 10 18260270741408232456
3248919 1 17095814256235632901
5460574 1 9295290542882890597

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.13
1.01
0.6
1.99
0.17
0
-0.14
0.09
-0.38
0
0.02
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.213

>  <PUBCHEM_SHAPE_VOLUME>
91.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 242-2-Hexadecyl oxirane (58527539)
 OpenBabel03282619383D

 55 55  0  0  1  0  0  0  0  0999 V2000
   -9.5829    1.1916    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1906    0.8572    0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9007   -0.6324    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -1.0404   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8010    1.4504   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156   -0.4250    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -0.8853   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -0.2223    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.7116   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.1339    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -0.6036   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.0264    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -0.4170   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    0.2387    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.1809   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507    0.4219    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735    0.1060   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971    0.6864    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1730    0.2736   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565    1.4714    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025   -0.9148    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7088   -1.1980   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -0.7790   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -2.1333   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5772    2.4832   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9614    0.8131   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    0.6678    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -0.6783    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.9756   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -0.6410   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.8673    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -0.4488    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -1.8065   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.4492   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.4114    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.9614    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.6965   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -0.3365   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.2543    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    1.1194    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.5082   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -0.1525   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    1.3300    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.0428    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2744   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.1195   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    1.5123    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123    0.0764    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   -0.9837   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    0.4871   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104    0.3499    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    1.7801    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056    0.6169   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350    0.7022    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2889   -0.8152   -0.3326 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  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  1  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  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  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  9  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 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 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  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 15  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 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  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
M  END
>  <PUBCHEM_COMPOUND_CID>
58527539

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.05
20 0.1
25 0.1
26 0.1
3 0.09
5 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
037D0F3300000001

>  <PUBCHEM_MMFF94_ENERGY>
1.2809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12035447242507103930
11638347 137 12540689315423396656
12498461 61 12829503554410765809
14251764 46 18260267460564869218
14344974 52 17131825508107399595
14428016 248 17458350744815541444
15061470 23 18411698803871708616
15510794 2 18343025501364075294
155225 1 18410011018772826961
16120349 18 13614515282428529282
1754911 235 17418372501865893404
18335252 98 12757143572371206440
21362267 2 17774425188496563272
21362267 20 12757155700859081857
21362267 313 18188202092899808730
232437 2 18131633408518410694
23521765 1 18342176683240964370
23581129 1 18409449197646614378
246663 6 7853572418178849451
28498 318 17918277541198929222
335352 9 14836403649212414490
33684 2 16056883533660596290
59567204 34 18340768144981105825
59682541 35 11963392955171929454
67123 10 17846500348786141458
8209 1 17703792531209252802

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
43.43
1.05
0.76
31.38
0.17
-0.04
14.45
-2.19
-2.35
-0.11
-0.27
0.06
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
702.338

>  <PUBCHEM_SHAPE_VOLUME>
245.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 241-2-Heptanone (8051)
 OpenBabel03282619383D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2820   -1.2917    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    0.4676   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.2792   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.5060    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.6658   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    0.2300    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.0617   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.7753    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    1.1001   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    1.1319    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.9383   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.9292    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.1541    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.1544   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.2741   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.3360    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.8615    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -0.4849    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.8654   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    1.3739    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.4256   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    0.1256    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 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 17  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8051

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
7 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
4 2 3 4 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001F7300000001

>  <PUBCHEM_MMFF94_ENERGY>
0.0115

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413389821698381328
12932764 1 17240751900299324380
14325111 11 18410855469034652974
20719005 15 18410575084953190283
23402539 116 18131343091042593397
3248919 1 17131844169682349764
5460574 1 9367345938050446356

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.01
0.97
0.61
3.01
0.14
0
-0.58
-0.22
-0.48
0
0.03
-0.02
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.053

>  <PUBCHEM_SHAPE_VOLUME>
104.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 240-2-Heptanol, acetate (80018)
 OpenBabel03282619383D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -1.4300   -0.3763   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -0.3383    1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.0852    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.1376   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.3095   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    0.9146    0.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7802   -0.7627    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.9620   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.5628   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.7194    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -1.6494   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.1249    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.9187    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.1390    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    1.0872   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    1.3008    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    0.2954   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    0.9641    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -0.7378    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -1.7564    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    2.9726   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.8395   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    1.8995    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.4104    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -0.6166   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -1.3394    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -2.5597   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -1.1521   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -1.9221   -0.6044 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  2  0  0  0  0
  3  4  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  8  1  0  0  0  0
  6 18  1  1  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 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  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>
80018

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
4 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>
1

>  <PUBCHEM_CONFORMER_ID>
0001389200000001

>  <PUBCHEM_MMFF94_ENERGY>
8.8486

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18272930552592284846
14123260 362 8718546168177423174
177051 138 18412824694629005702
18186145 218 16153705457296033180
1986462 14 18337391544048765684
20281407 28 18341610434103663944
20281475 54 18269839868377164037
20671657 53 17530686524032852756
20711985 344 17896299381918135349
20828058 44 17775569740891515350
21061003 4 17561359582585506960
22485316 2 18412822473972690594
23402539 116 18260544520141119782
449060 23 18409729564748583486

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
8.6
1.6
0.82
9.43
0.33
0.04
-4.01
-0.09
-1.53
-0.34
-0.47
-0.11
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.536

>  <PUBCHEM_SHAPE_VOLUME>
137.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 239-2-Heptanol (10976)
 OpenBabel03282619383D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -2.3297   -1.3152   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.2382    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.6131   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    0.4232   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -0.0447    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8246   -0.4436    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    0.8108   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    0.1945   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.3865    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -1.2300   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.6025    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.7611   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.4046    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    0.5940   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -0.2114    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.5980    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.4313   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    1.7908    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    0.9577   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    0.3133    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.1721    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    0.3310   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.4412    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.1715   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  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 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  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
10976

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
4 2 3 4 6 hydrophobe

>  <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>
00002AE000000001

>  <PUBCHEM_MMFF94_ENERGY>
0.6362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18260831488222752872
12932764 1 17967521376829919864
14325111 11 18409449189362478970
190213 19 17561366184234797792
20211469 26 11599999938439079881
20719005 15 18409167710059107017
22485316 2 18341890788526563298
23402539 116 17988635273544845381
3248919 1 17131843070191853480
5460574 1 10375870771025367768

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.95
0.96
0.66
3.13
0.14
-0.01
-0.55
0.44
-0.53
0.07
0
0.01
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
276.857

>  <PUBCHEM_SHAPE_VOLUME>
105.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 238-2-Heptadecenal (5363335)
 OpenBabel03282619383D

 50 49  0  0  0  0  0  0  0  0999 V2000
   10.1834    1.1590   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -0.4661   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.3294    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.1239    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.2747   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -0.6450   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970    0.4664    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.0219    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828   -0.2120   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.8557   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244    0.5166    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.1664    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5055   -0.1887   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.9642   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7452    0.5491    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -0.2580    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    0.1058   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    0.8025    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -0.5184   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -1.4972    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.3589   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    0.3861    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    0.1976    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.1514   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -0.3279   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -1.3103    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.7602   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -1.6584    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    1.4914   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    0.5440    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    0.1328    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.9716   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978   -0.2396   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967   -1.2515   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -1.8267    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.0581   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1952    0.5640    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    1.5495   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.8175   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.0200    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5219   -1.2128    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5308   -0.2584   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -1.1312   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115   -1.9508    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7762    1.5668   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7673    0.6103    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6486    0.0263   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739   -0.0557    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364   -0.0825   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.9844    1.2409 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 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 45  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 18  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363335

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.14
16 -0.29
17 -0.14
18 0.5
48 0.15
49 0.15
50 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 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>
0051D68700000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.0345

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17385443223988957103
11211813 74 17489300945931109112
11315181 36 18343023294372630531
11638347 137 8214146257445104560
14251764 46 18410573985151457635
14344974 52 18130784611321614200
14428016 248 18343306967650345289
15061470 23 17967530156729796197
15510794 2 18409172103948599954
155225 1 18335421297196701908
20621476 8 11095883761314140867
20812841 46 15502375656598564828
21095086 128 12247680465763110756
21150785 3 18060701693734843390
21362267 2 17968647332556573156
21362267 313 17677320594141994273
22224240 67 16805322202294056450
232437 2 10447927274257789941
23521765 1 18342174458379255315
23581129 1 18409448085244608515
246663 6 12679464192681641506
28498 318 11455893559926515664
335352 9 17917708015866654167
33684 2 7997970176564114491
59682541 35 17240485814132393657
67123 10 18409448089840334123
8209 1 18131349708779905834

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
42
0.9
0.69
9.99
0.01
0
10.94
2.82
-0.94
0.03
-0.2
0.01
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.909

>  <PUBCHEM_SHAPE_VOLUME>
232.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 237-2-Heptadecanone (18027)
 OpenBabel03282619383D

 52 51  0  0  0  0  0  0  0  0999 V2000
    8.4417   -1.4016   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.4066    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    0.4785   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.3898   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.3178    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -0.4902    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.5620   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    0.3579   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -0.2873    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535   -0.5181    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.5905   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1257    0.3304   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -0.2062    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4101   -0.5005    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.6419    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6774    0.3398   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330   -0.1732    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    0.6107    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -1.0818   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -1.0386    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.1542    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    1.1100   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.0092   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.0781    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.9363    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -1.0069   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -1.1727   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -1.1083    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    1.2451    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.1792   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964    1.0554    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    0.9607   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9845   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -0.8895    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466   -1.1051    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501   -1.2295   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    1.1894   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    1.2974    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1179    0.9325   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    1.0350    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.8518    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -0.8813   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4206   -1.1921   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4180   -1.1146    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.2963   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    1.2699    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195    1.0166    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5618   -0.3041    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7224    0.9410   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    1.2480    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5695   -0.0760    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    1.2196   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  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 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 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  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
M  END
>  <PUBCHEM_COMPOUND_CID>
18027

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
17 0.45
18 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 16 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000466B00000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.9386

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410575084663078927
14251764 18 17489872622571798602
14251764 46 18410855464423129095
14251920 1 18410855460128161792
15061470 23 18410854361033921513
15510794 2 18261116279320898475
232437 2 18413107264664316167
23521765 1 18341895194640665632
23581129 1 18409448089539640769
246663 6 17676207969978855204
28498 318 18409448072971655942
33684 2 18410573985151451145
67123 10 18410855469055700013
8209 1 18410575088963327456

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
41.09
0.88
0.61
14.24
0.08
0
0.36
0.05
-0.7
0
0.04
-0.01
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.581

>  <PUBCHEM_SHAPE_VOLUME>
234.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_236-2-Formyl-9-(beta-D-ribofuranosyl)hypoxanthine(14191026)
 OpenBabel03282619383D

 34 36  0  0  1  0  0  0  0  0999 V2000
    2.4661   -0.1718   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    2.0014    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    2.7500   -0.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.5649   -0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    1.1234   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.7408   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.7960    0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.4544   -0.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.0405    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    2.5243   -0.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.0017    0.9561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3119    0.3416   -0.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1646    1.5558    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6508    0.4642   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.5959    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.6448   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -2.0530    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.9287    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -2.1079    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.1567   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    1.2708   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.2656    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    1.0567   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    1.7959    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.8710   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -1.1126    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -0.1582    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    2.6750    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    3.0521   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.4113    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -1.9435   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -3.0596    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.6703   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    3.3368   -0.6921 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 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  6  0  0  0
 11 22  1  0  0  0  0
 12 23  1  6  0  0  0
 13 11  1  1  0  0  0
 13 24  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14191026

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.8
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.16
2 -0.68
20 0.71
21 0.54
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.37
34 0.37
4 -0.68
5 -0.57
6 0.05
7 -0.57
8 -0.57
9 -0.62

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
15
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
3 6 7 17 cation
3 6 8 16 cation
3 8 9 20 cation
5 1 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 9 16 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
00D889B200000004

>  <PUBCHEM_MMFF94_ENERGY>
47.4079

>  <PUBCHEM_FEATURE_SELFOVERLAP>
76.744

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334850650002509813
10608611 8 18268429203585682712
10646746 165 18409447011576683076
1100329 8 16971396539708800224
12173636 292 18264485272614774495
12403259 226 18198058286471221115
12403259 415 18341335586182363320
12403260 363 18338786926940757143
13134695 92 17346874542615514032
13464514 151 18197219152803368279
13675066 3 18272927254553059378
14466204 15 18337100151897753168
14866123 147 17263015658459546090
15099037 51 18412826854712848982
15163728 17 17319038391667136436
15196674 1 18410575127623307877
17804303 29 18408326600944266294
18186145 218 18200888343243021826
19049666 15 18269555112404174594
192875 21 17632861910403345072
19784866 9 18262515875438092218
20510252 161 18267307723595716443
20645477 70 17560815363422027678
21065198 57 18337954588238357214
21279426 13 18051694348050535054
21503847 285 16877949347249375540
21524375 3 18411135810272113271
221357 26 18272367590223271701
23402539 116 18343576343756475982
23493267 7 17822013112038185699
23558518 356 17971754625461966994
23559900 14 18343302574679009784
25 1 18341048528048867527
3004659 81 18187936015740271158
3084891 72 18270962345395661818
335352 9 18410292463209818438
350125 39 18408326579527451987
351380 180 18343016696606550893
3524813 1 18410569557425765237
4214541 1 18409449214958157476
495365 180 17489013955588018648
5104073 3 18337110163049574874
6138700 20 18195530290565390838
633830 44 18410847789348369511
6430166 295 18408600349068829634
7226269 152 18272364236022709960
7364860 26 18267582395186572031
7399639 24 17266085971079597858
81228 2 17829881393314160523
84936 182 18195802969253263865
9709674 26 18266744769395391414

>  <PUBCHEM_SHAPE_MULTIPOLES>
377.92
8.98
2.83
0.83
0.3
0.01
0.1
-2.42
-1.32
0.66
0.21
-0.41
-0.19
0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
823.624

>  <PUBCHEM_SHAPE_VOLUME>
203.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 235-2-Ethylhexanol (7720)
 OpenBabel03282619383D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -3.3283   -0.9048    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.3273    0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3509   -0.6001   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.1350    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.1641    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.9646   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.3948   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    2.0746   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.0880    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -0.8360    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -1.6793   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.1268   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -0.6387    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    0.9404    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.5433    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    1.2542    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -2.0202   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.4678   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.4695   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.1017   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    2.0669   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    3.1060   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    1.7909   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -0.1241   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.1674    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.4138    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.3796    1.1475 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  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  7  1  0  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 17  1  0  0  0  0
  6 18  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
7720

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <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>
00001E2800000001

>  <PUBCHEM_MMFF94_ENERGY>
5.0191

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14706921860979491022
12932764 1 18265626394302406234
14325111 11 18342176622968938922
14390081 3 18341611461017663448
15310529 11 18272930492821464814
23380061 127 18334850607004993594
23402539 116 18410283739867736382
3248919 1 17095536062925250786
5084963 1 18343586243824833154
6333449 129 18341609270262732061

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.75
1.5
0.8
5.18
0.85
-0.02
-0.92
0.36
-1.36
-0.22
-0.06
0.08
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.229

>  <PUBCHEM_SHAPE_VOLUME>
118.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 234-2-ethyl-2-Butenal (5362897)
 OpenBabel03282619383D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3398   -0.5632    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    1.1105    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -0.2851    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    2.1545   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -0.9503   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.4284    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -1.0380   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.3299    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.2012    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    1.9963   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    2.1280   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    3.1570   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.9707   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.6240    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.5294   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -1.0124    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -2.0675   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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  2  0  0  0  0
  3  7  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  6  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5362897

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
7
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.15
17 0.06
2 0.14
3 -0.12
5 -0.29
6 0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0051D4D100000001

>  <PUBCHEM_MMFF94_ENERGY>
1.4038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12962111046238306649
16714656 1 18342460305036671790
20096714 4 17617655905151439097
21040471 1 17546164104335230456
23552449 1 18266736888040336164
29004967 10 18409452517698668794
5943 1 15599413307476473321

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.59
1.84
0.71
0.89
1.21
0.02
-1.08
-0.05
-0.51
-0.24
0
0.14
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
250.946

>  <PUBCHEM_SHAPE_VOLUME>
88.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 233-2-Ethyl hexyl acetate (7635)
 OpenBabel03282619383D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -2.1558   -0.0227   -0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -1.2057    0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.1083   -0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4935   -0.5257    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.6534   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -0.1663   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -0.4674    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.8140    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    2.3155    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -0.4820   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.4699    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    0.0765   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.2056   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.2406    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.6183    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    2.0096   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    2.0132   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.9194   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -0.4716   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.1751    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.5632    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.4912    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.9030    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    2.0517    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    3.4046    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    2.0420    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -0.9695    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -0.8256   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    0.5975   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.2673   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679    1.1685   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -0.2846   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  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  7  1  0  0  0  0
  3 13  1  6  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  9  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 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 24  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
 10 29  1  0  0  0  0
 11 12  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>
7635

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 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>
00001DD300000002

>  <PUBCHEM_MMFF94_ENERGY>
8.4088

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060420230857168215
10465860 250 18408600357605951816
10922049 32 9367345950830145524
12032990 46 18409733967100578866
12119455 92 9871751273806338792
12346645 44 10665216043182622087
124424 183 18408601466108408375
12932764 1 14346340360330298111
14252887 29 18060427897769781286
14943859 89 8214138547582974548
14993402 34 18273210910898539239
15048467 5 17095521768772813359
17834072 33 15841258346406490764
18186145 218 12396304793626184486
187816 3 18113620071250563458
200 152 18333450920160457338
20671657 53 18113908164592782788
20711985 327 17775568658259154417
20871998 22 18059023786929121030
21119208 17 16443346464011428134
22485316 2 18113614590687885210
23402539 116 18131345289290213558
23557571 272 18130232541195775476
265663 24 12823291295309218750
3250762 1 17684377539121204938
366044 4 8214139659900623236
68521 5 18339361859900653916

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.33
1.54
0.89
3.44
1.29
0.06
-4.11
-1.2
-0.01
0.43
-0.35
0.08
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.962

>  <PUBCHEM_SHAPE_VOLUME>
150.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 232-2-ethoxy-1-methoxyethoxy)-ethene (547801)
 OpenBabel03282619383D

 24 23  0  0  1  0  0  0  0  0999 V2000
    1.7607    0.0454   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.7655    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.0459    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -0.4972   -0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4696    0.4931    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.9450    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    0.4150   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -2.7928   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    1.1539   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    2.0490    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.6126   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    0.5554    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.4987   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.9330   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    1.0360    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.0849    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.5782    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.3069   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -3.7340    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.8995   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -2.5876    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    1.3331   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.9815   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    1.8643    1.1674 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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  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
  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 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
547801

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.3
2 -0.56
22 0.15
23 0.15
24 0.15
3 -0.36
4 0.56
5 0.28
6 0.28
8 0.28
9 -0.07

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00085BD900000002

>  <PUBCHEM_MMFF94_ENERGY>
25.1459

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.266

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121499059732061279
12716758 59 18341607161539025136
12932764 1 17344913151410514220
14325111 11 18410292475878520012
19021347 4 18409731733791522523
19973954 147 18122904493443656696
20524608 308 18341613762856610974
20645477 56 18410857693970559416
20711985 344 18194388120646873019
20871998 184 18198631131660163822
21040471 1 18410008827600683435
21499 59 18336818681237219221
21524375 3 18334852775647051409
23402539 116 18341884247238585543
305870 269 18192148200754633921
366044 4 18409728430829673121
81228 2 18120085341181707899
9939556 21 18188493592129961628

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
5.55
2.46
0.65
5.28
1.9
0.01
-3.61
0.2
-2.38
-0.09
-0.01
-0.03
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
340.125

>  <PUBCHEM_SHAPE_VOLUME>
120.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 231-2-Ethenyl-1,3,5-trimethylbenzene (13036)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.7971   -0.0050    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -1.2103    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    1.2057    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.0055   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.2050   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.2108   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.5287    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.5188    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    0.0111   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -0.0106    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.0077   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -2.1415   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    2.1514   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.6045    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -2.6635   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -3.3662    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.5844    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    3.3607    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    2.6559   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.8924    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -0.8681    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.0134   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.0333    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.0006   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.0296   -1.7307 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 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 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
  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  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>
13036

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 -0.18
11 -0.3
12 0.15
13 0.15
2 -0.14
23 0.15
24 0.15
25 0.15
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>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
6 1 2 3 4 5 6 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>
000032EC00000001

>  <PUBCHEM_MMFF94_ENERGY>
33.9632

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337958878715695860
12423570 1 11895615665548926584
12897270 3 18411135797065230637
13380535 220 18046064032187549479
14614273 12 18044091242045024557
14911166 2 18410576201539218534
14993402 34 18410572902840863247
16945 1 18410862061746083912
193761 8 17689998933888469835
20588541 1 18341900701047357894
20645476 183 17532108218485388518
21040471 1 18337954592216670506
21501502 16 18050003290228816984
2334 1 17978513370840353544
23402539 116 18341881983616695094
23402655 69 18267005178016302349
23552423 10 17904204732660566711
23559900 14 18341336682559703172
2748010 2 18052260884159021852
353137 74 18336824178447035701
5084963 1 18059293158545527578
528886 8 18411415098967759699

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.9
2.31
0.69
0.87
0.02
0.03
-0.02
0.74
-0.62
-0.23
-0.15
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.444

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 230-2-ethenyl-1,3,3-trimethyl-cyclohexene (584957)
 OpenBabel03282619383D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.9550   -0.8270    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.2302    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.5801   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.2443   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    2.1128    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.0872   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -2.0139    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -1.3193   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    1.7368   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.2149   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -1.1278    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -0.1158    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.3619    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    1.4983   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    2.2907    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.9537   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    2.5174    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -1.7290    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -2.8736    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -2.3591    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.6316   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -2.1837   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -0.5383   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    2.7475   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.8382    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.2196   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -2.0215   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.8714    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.3975    1.0027 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  8  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  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  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 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>
584957

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.15
11 -0.3
27 0.15
28 0.15
29 0.15
4 -0.14
5 0.14
6 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
3 1 7 8 hydrophobe
6 1 2 3 4 5 6 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>
0008ECFD00000003

>  <PUBCHEM_MMFF94_ENERGY>
28.8742

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13422490716795321423
12524768 44 18055911000596218413
161256 15 18340502139462900981
16945 1 18195238043192730606
18185500 45 18118681024182993930
193761 8 18338231574663046160
20511035 2 18127104434329386584
21040471 1 17474670546592645598
22344851 341 18410860936332874808
23211744 25 18117868605523270678
23552423 10 18334016077204725501
23559900 14 17479178562365243286
241688 4 18339938008314397528
2748010 2 18340767044202621597
5084963 1 18199750408969684784
528886 8 17981886659423779147
66348 1 17979073782288923777

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
2.98
2.48
0.93
1.38
0.51
0.12
-0.22
-0.08
-0.06
-0.16
-0.36
-0.42
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.362

>  <PUBCHEM_SHAPE_VOLUME>
135.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 229-2-dodecyl-1,3-propanediol (534446)
 OpenBabel03282619383D

 49 48  0  0  0  0  0  0  0  0999 V2000
    6.2634    1.2255    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -2.5608    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.6156   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    0.5374   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.8201   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    0.3403   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    0.9947   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.2857   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -0.2172    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.1142    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    0.0788   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870   -0.0602    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    0.1297    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.4649   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -0.1322   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553   -0.2935    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3900   -0.4133    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.3074    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    1.4391    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.2921   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    1.4584   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.0020   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.7247   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -0.5872    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.1594    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    1.2416   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.8734    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.2075   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.5422   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -0.4360    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.8128    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.9415    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -0.7611   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    0.9964   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733    0.7884    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.9650    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.7151    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    0.4034    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -1.2913   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -1.7571   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101    0.7751   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619   -0.9719   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9061   -1.1861    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0926    0.5636    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5895    0.4781   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4003   -1.2852   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2033   -0.5247    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    1.4104    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -3.3233   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  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 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  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 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
 15 16  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 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>
534446

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.28
14 0.28
2 -0.68
48 0.4
49 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 2 donor

>  <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>
000827AE00000001

>  <PUBCHEM_MMFF94_ENERGY>
7.2482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16917350350762248189
10066227 49 18187929439665338451
11315181 36 12895077324131417303
11638347 137 17846221033761535502
125118 31 15123520181230095563
13533116 47 18272933787520368638
13885169 127 18113336380740907621
14216079 64 17313101943256013191
14251764 18 16272206401691440593
14251764 46 11963387457624573740
20165401 70 18340485569253480246
20281389 69 17704356563267826441
20397935 70 18343305830169690878
20621476 38 18261114032425118559
20621476 8 15864065482511875997
21130983 4 14908184161756319089
21150785 3 11458425743658107255
221357 26 8070032173118107622
22224240 67 17489871548993472863
23035841 295 17095242536497031009
23521765 1 18413393151089307157
246663 6 16515405166541068089
28498 318 16226041198285718325
328311 84 16805329907581228265
33532 11 18260268538559891227
5283156 175 18410578371194028425
5758199 1 13470693642371293333
59682541 35 16702300187706857587
59682541 52 11386363713050870728
59755656 215 16660363667008212251
6438161 24 14201386197680513848
8209 1 15068340129528510533

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
27.63
1.27
1.12
41.77
0.72
0.32
7.6
6.79
-2.9
-0.24
-1.7
-0.17
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.818

>  <PUBCHEM_SHAPE_VOLUME>
217.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 228-2-dodecoxyethanol (24750)
 OpenBabel03282619383D

 46 45  0  0  0  0  0  0  0  0999 V2000
    5.7501   -0.0516   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -1.3405    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.3415   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    0.3850    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.5071    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.4400   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.2155   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    0.3575    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.6408    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -0.4434   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.1188   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786    0.3580    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.7030    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4129   -0.5038   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    0.6842    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -0.1806   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.6500   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.2590    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.2744   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.7516    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    0.8056    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.4302   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.3065    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.8339   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.1320    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -0.5259   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    1.2512   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    0.7085    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.9327    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.5630   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9056   -1.3292    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688   -0.8086   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.4093   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.0568    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    1.2123   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1976    0.7590    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.6215   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.9780    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4322   -1.3474    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3203    0.0877    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4379   -0.8997   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    0.9569    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.5942   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   -0.5097   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708    0.3633   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966   -1.8721    0.2776 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 16  1  0  0  0  0
  2 46  1  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
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24750

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
15 0.28
16 0.28
2 -0.68
46 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 2 donor

>  <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>
000060AE00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.1875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 17418095395519957798
12091667 2 17894631462007971913
14123256 10 17418376891633647701
14251764 18 18202004313085216954
14251764 46 18410856568234998926
14428016 248 10953742179515163647
17834076 25 18342739623897517372
18006028 8 17346599677124064529
20621476 8 18259701199054402325
21095086 128 18187363238162665363
21150785 3 8502655904579869588
21315763 28 18410856564014404321
22224240 67 18408321107396251459
232437 2 18410856568773341943
23521765 1 18341895199320767805
246663 6 18410295813004591109
28498 318 18260265235571304374
33532 11 18187362108950568986
33684 2 18410855460128161795
5283156 175 18409449176709633652
59682541 35 12391508698336364847
67123 10 18413389855947343437
8209 1 18409449193351549613

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
32.18
0.87
0.64
6.33
0.06
0
4.74
0.28
-0.65
0.06
-0.1
0.02
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
566.654

>  <PUBCHEM_SHAPE_VOLUME>
206.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 227-2-Dodecanone (22556)
 OpenBabel03282619383D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.3298    1.3875    0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -0.5445   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.3598   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.2760   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -0.4571    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.5794   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.3969    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    0.2480   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -0.4253    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.6284   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146    0.4619   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    0.1592    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -0.6545    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.2568   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.1298    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.0878    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9274   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.8581   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    0.9983    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.0188    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -1.1976   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -1.1957    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.2698   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.1097    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.9905   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.8749   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.9325    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -0.9811    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -1.1618   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -1.2771    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -1.2624   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533    1.1939    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139    1.0038   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -0.1441    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156   -1.2874   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    0.0124    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -1.2698    0.9685 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 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 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
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22556

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
266
686
67
28
279
325
385
292
33
264
2
39
79
211
678
44
271
331
120
709
50
7
8
662
192
167
329
12
692
718
147
46
696
259
240
77
132
151
554
189
304
45
468
615
524
58
9
550
714
26
404
97
350
101
143
251
16
252
720
104
209
514
13
459
188
6
398
541
429
445
659
208
84
3
497
294
588
24
4
214
406
66
438
233
552
366
155
703
238
114
492
700
29
56
139
655
228
128
219
674
464
283
416
138
458
326
180
135
602
53
146
481
51
368
38
600
453
61
622
393
153
133
518
693
666
450

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
12 0.45
13 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000581C00000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.5659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18410573994126488151
11315181 36 18113339730635725337
12091667 2 18343582949954279583
13533116 47 17313093117583413530
14123238 8 17240482503013210711
14251718 22 18341895186161513907
14251764 18 18260265256961842250
14251764 46 17966969430677604411
17834076 25 18335420170775534022
20281389 69 18408038515960243384
20621476 8 18114180791925950206
20767249 213 18060700606696699864
21130983 4 18186241745256213412
22224240 67 16298103211839739082
23402539 116 18131063848815536173
23521765 1 18341895199262726030
33684 2 18407758136147140362
3545911 37 18131350812618233910
42788 4 18410855464423129093
4463277 17 18410855464977283372
8209 1 18410855468718102894

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
20.58
0.91
0.61
8.45
0.1
0
1.19
0.6
-0.61
0.01
0.04
-0.01
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.144

>  <PUBCHEM_SHAPE_VOLUME>
169.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 226-2-Decyn-1-ol (77763)
 OpenBabel03282619383D

 29 28  0  0  0  0  0  0  0  0999 V2000
    5.1197   -1.6186    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.3549   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    0.7550    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.2099    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.1940   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -0.8557   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    1.2684    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -0.3111    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.7190    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    0.2706   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.2766   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -1.0992    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.8713   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732    1.5093   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.2582    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    0.9744   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    0.7131    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.5822    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.3007   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -1.6450    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.3268   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    2.0474   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.7526    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211    0.1308    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841    0.4578   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124   -1.1140   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -0.2774   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    0.3042    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -1.6033    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77763

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 -0.2
11 0.48
29 0.4
7 0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 8 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>
00012FC300000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.7094

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8718825401238896162
12714333 28 12757151290174229612
13690532 89 18411419514041256424
14123238 8 9007063457029490501
14251718 22 10737286853357211041
14252887 29 16845585192679051796
14455015 7 18260554441505030779
15048467 5 8502658103798518327
15242439 84 17530964713486143193
15501527 24 12396300374378896295
17834076 25 11314024681984107613
187816 3 16298104293955557153
20605781 2 8862941675814818982
20645477 70 18408604747627180158
20767249 213 9727633904040044781
21130983 4 8502376650639542143
21354914 41 17967532385099968873
23218964 4 18410854356970491221
23272321 79 9511453429581805129
23402539 116 17561361790789482029
23402655 69 12179837316784465265
23590187 198 18272652363761330351
2916195 48 11527950045551937107
42 15 18060140950735443621
42788 4 18411982481586062037
5374978 207 16630806625605846304
57483677 66 18411697707784493143

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
14.46
1.14
0.62
4.61
0.15
-0.01
5.63
-0.18
-0.98
0.07
0
0
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.181

>  <PUBCHEM_SHAPE_VOLUME>
141.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 225-2-Decanone (12741)
 OpenBabel03282619383D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.0548    1.3675   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.3089    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.5180    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.5879   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.3796    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.2394   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -0.4460   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.6561   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728    0.4433   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.1379   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -0.6687    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    0.9280    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.9910   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -1.1873    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -1.1504   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -1.2220   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -1.2556    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    0.9995    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.0613   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.8953   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.8928    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.0793   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904   -1.1122    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -1.2786   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -1.3121    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    1.0692    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9802   -0.1676   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.0985   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -1.2904    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -1.2946   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    0.0031    0.0298 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 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 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
 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>
12741

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
11 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_CONFORMER_ID>
000031C500000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.791

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410012143310219659
11287383 113 18336267924489949859
13081056 2 18334292067677309660
13533116 47 17241036614024236010
14123238 8 18333732420680034055
1420 363 18113907056717826683
15242439 84 18186524306321514794
17834072 33 18130785702602010023
17834076 25 17775566433940621335
187816 3 15647054858962040053
20645477 70 18200315412060541678
20719005 15 18410856559639796066
20767249 13 18272932721751008391
212847 35 18272088318628282360
22485316 2 18334293175916015459
23402539 116 18272927228941394381
23557571 272 17240763926213061143
366044 4 18408885139671122363
42788 4 18410573985652552581
522135 26 18409449181194589442
8209 1 18411418405860533870

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
14.14
0.94
0.61
6.05
0.11
0
0.68
0.11
-0.55
0
0.04
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.768

>  <PUBCHEM_SHAPE_VOLUME>
143.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 224-2-Carene (79044)
 OpenBabel03282619383D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.6259   -0.1827   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9295    0.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5614   -0.5128    0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1896    1.6738   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -1.0580    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -0.4842   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.4095    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.2086    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.2953    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.8693   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.5523    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.8371    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    1.6354   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.7397   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -2.1381    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.2160   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -0.4577   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -1.4908   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -1.4586    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.1588    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.2108   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    1.6221   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.6220    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -0.4613    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184   -1.9597   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -0.6223   -1.3419 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  3  1  1  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 12  1  1  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  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 19  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 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>
79044

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.14
11 0.1
12 0.1
15 0.15
2 -0.19
3 -0.06
4 0.09
5 -0.19
6 0.09
7 0.09
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
7 1 2 3 4 5 8 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>
000134C400000002

>  <PUBCHEM_MMFF94_ENERGY>
24.8829

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18261970591064687797
12423570 1 11887680610174021626
12716758 59 18051982424207232958
13024252 1 17386296402109813752
16945 1 18335708255712136146
18185500 45 18041276560954826193
20653085 51 14923957768215951414
21040471 1 17904198127048481225
23402539 116 18340755001161997823
23552423 10 17969786267719994618
241688 4 18408321081763682505
2748010 2 18336537317750329293
29004967 10 16988563468177397362
369184 2 18338515244710670258
5084963 1 18272366498900567539

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.69
1.4
1.01
0.39
0.51
0.27
-1.13
0.24
0.45
0.01
-0.36
-0.15
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.094

>  <PUBCHEM_SHAPE_VOLUME>
120.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 223-2-butyloctyl alcohol (1-Octanol, 2-butyl) (19800)
 OpenBabel03282619383D

 39 38  0  0  1  0  0  0  0  0999 V2000
   -1.1118    3.0017   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.8396    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2351    0.0727    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.6110    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.1793    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -0.4088    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   -0.8618   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    2.3498    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.3919    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -1.0149   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.0052   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -2.4761   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.8953   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.4456   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -0.9942    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.4258    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    1.1655   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    1.0227    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.3637    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.2204    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4424    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.1525   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.2944   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.4342    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    2.8062    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    2.5538    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.9339    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6456    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -0.4745   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -0.5709    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.4951   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -2.0596   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8123   -2.5621   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -3.0383    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -2.9431   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    2.5978   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -1.3415   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -1.4183    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    0.1515   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  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 14  1  6  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  7  1  0  0  0  0
  4 17  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  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  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 11  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 13  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 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>
19800

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 13 hydrophobe

>  <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>
00004D5800000001

>  <PUBCHEM_MMFF94_ENERGY>
5.0995

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12841375 25 18410290350254551047
12916754 54 18272375244066074208
14123255 352 11097850800295847335
14178000 29 18340766065340494175
14350574 20 17775289361653704674
15501527 24 17895197722827524462
187816 3 17749111097016965699
20112054 13 9583524217464042819
20300324 65 18260834752719768196
20374829 77 18413103965934474931
20388580 30 18265615557968010829
20621476 21 17560817519427656030
20645477 70 17902212744963710063
20671657 53 18337673135021209205
20724930 31 17775286075576552786
20871998 22 18339913939576432417
20871999 31 18259978258883873447
21061003 4 16845283921770890416
21426921 1 18337954463668715268
23402539 116 18041284283532812682
23557571 272 18342460283630563172
23590187 135 18131630080541163894
2838139 119 13190332504593119422
2916195 48 11025796509335625063
3268164 11 18041279864175125652
328317 168 14056719058334351170
56616090 284 18186805802594097474
58807428 26 11599734977596058181
603831 33 17895470328485714250
621550 5 18060416923880466160
7364860 26 17979066416942530065

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
10.67
2.43
1.05
7.78
1.38
0.19
-9.8
-3.22
-2.74
-0.88
0.42
0.2
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.435

>  <PUBCHEM_SHAPE_VOLUME>
170.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 222-2-butoxyethanol (8133)
 OpenBabel03282619383D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.6145   -0.3419   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.1882    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.3490   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.5042   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.5095   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.3569    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.4034    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -0.5574   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.0041   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -1.0169    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    1.1672    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    1.1416   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.1466    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    1.1478   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.0359    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    1.0625   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.9816    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.0120   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    0.2744    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -1.2364    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.1738   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    0.7005    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  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
  6 17  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8133

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.68
22 0.4
5 0.28
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
1 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>
00001FC500000002

>  <PUBCHEM_MMFF94_ENERGY>
4.5519

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093258307745
14325111 11 18410855473023639182
190213 19 15626227926534901532
20719005 15 18410856568403894915
21293036 1 11963390743316512838
22485316 2 18342734126518830518
5460574 1 9223234043855836364

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
8.15
0.77
0.59
0.4
0.01
0
-0.62
-0.07
-0.07
0
-0.06
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
265.273

>  <PUBCHEM_SHAPE_VOLUME>
102.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 221-2-bromolauric acid (66980)
 OpenBabel03282619383D

 38 37  0  0  1  0  0  0  0  0999 V2000
    5.9268   -1.6846   -0.2041 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    1.9570   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.9861    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.4756    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.0477   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.2025   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.6834    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.3476    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.2146   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    0.3507   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.9448    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775   -0.1756    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.3967   -0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2120    0.4915   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.8872    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.5565    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -0.3315    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.1194   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.0553   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    1.2840   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.0470   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.5446    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.7601    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271   -1.4262    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.2089    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    0.8577   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.3181   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    1.4319   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.1942   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.9055    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -2.0044   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493    0.0028    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.2592    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.2848   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874    0.3028   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162    0.1010    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1848    1.5743   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    2.8058   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  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  6  0  0  0
 14 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>
66980

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
269
166
389
45
162
375
80
126
377
285
243
124
210
111
353
7
51
23
20
30
167
173
149
153
42
223
181
31
18
368
78
160
54
148
13
250
50
232
260
68
186
151
331
89
6
310
267
154
121
90
321
64
342
134
100
62
172
86
296
387
261
145
219
379
9
327
53
77
272
46
156
192
98
301
182
349
69
21
19
129
381
138
147
259
388
270
38
59
5
130
240
125
376
302
208
370
79
199
343
4
120
254
255
251
48
8
39
22
161
227
32
29
112
276
324
28
175
390
37
16
198
300
146
185
102
140
2
60
215
222
165
128
384
226
358
258
334
268
206
391
27
104
238
163
299
290
207
159
11
314
229
43
369
304
231
335
340
119
132
10
209
289
66
297
84
282
234
378
52
178
354
280
320
49
67
357
127
382
55
114
213
248
239
366
319
110
352
188
236
142
35
44
336
136
74
41
351
281
56
317
70
117
176
194
144
88
364
201
341
65
386
190
362
365
143
211
184
180
91
63
383
14
152
265
241
12
169
360
372
228
122
72
271
291
113
191
34
58
318
97
244
168
17
139
305
197
75
24
316
333
216
71
385
322
57
106
36
313
26
350
218
312
131
220
33
150
293
118
292
221
3
105
356
363
247
25
298
309
329
189
99
96
108
286
355
230
246
196
279
76
174
40
346
315
287
200
262
15
155
205
193
141
328
47
338
177
367
288
323
157
359
87
374
347
85
115
187
242
278
224
344
339
257
183
103
295
158
306
249
93
202
82
204
73
123
237
225
252
332
233
81
361
95
133
253
94
371
275
195
203
311
337
256
283
277
330
101
179
263
380
235
303
92
217
171
214
61
348
308
164
274
326
345
107
116
135
245
294
83
273
212
137
284
266
307
170
325
373
264

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
13 0.29
15 0.66
2 -0.65
3 -0.57
38 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 14 hydrophobe
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>
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>
000105A400000001

>  <PUBCHEM_MMFF94_ENERGY>
4.79

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18333733508224677171
125118 31 18260269633840017965
13167372 99 18200880577926742425
13533116 47 17095515146049573626
1420 363 17967254191404594731
14251732 16 18336830887724041827
14251764 46 18202563960293475823
15716309 27 18272932726747816751
17834072 33 17846495954338285031
17834076 25 17060338509465742791
20157964 124 18413389839347768422
20281389 69 18201719540064473833
20621476 8 18113617851174386679
21130983 4 18412547617762246105
21150785 3 14117798041664095081
21315763 28 18411982434341259391
220451 1 16056880222130106823
22224240 67 18113336419321799107
23035841 295 17131832058644890407
23521765 1 18341895173862317351
300161 21 18130784581346819247
34797466 226 15339123467654992512
42788 4 18410294696719386527
4463277 17 18411138026844379573
8209 1 18260832578907251255

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.9
22.55
1.29
0.78
29.21
0.23
-0.06
1.47
-0.52
-2.88
0.04
-0.41
0.07
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.684

>  <PUBCHEM_SHAPE_VOLUME>
197.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 220-2-Bornene (10047)
 OpenBabel03282619383D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.7226   -0.5361    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.8881   -0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6767   -1.1903    0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9086    0.7362   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -0.7132   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.8895    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.3611    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.0125   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.7568    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    2.0561   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -2.2666    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.4681   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.8467   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -1.3325   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.7227   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.7450    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.7010    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -0.4643   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.0783   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -0.8850   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -1.8210    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.2144    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.4292    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    3.0023   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    1.9672   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    2.1250    0.6562 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  6  1  0  0  0  0
  2 10  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  1  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  7  2  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 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>
10047

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
16 0.15
17 0.15
2 0.14
3 0.14
6 -0.29
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <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>
0000273F00000001

>  <PUBCHEM_MMFF94_ENERGY>
55.5375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13420230185323425834
13024252 1 11921686877229157123
137420 1 9475573057694607088
15557651 10 17110413335385072288
16945 1 11503913896254855082
5084963 1 8478110875147643390
528886 8 17907049469899721204
68250623 7 11055421286730207816

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
1.83
1.65
1.51
0.32
0.68
-0.04
-0.38
0.01
0.42
0.14
-0.16
-0.17
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.647

>  <PUBCHEM_SHAPE_VOLUME>
118.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 219-2-Benzenedicarboxylic acid (1017)
 OpenBabel03282619383D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.7290    1.4489    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -2.7686    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.6028   -0.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.3534   -0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.7330   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.6449   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.6044    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.1517   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.0975   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -0.2805   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2931    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.5806   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.6802    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.2192   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.7758   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -0.6746   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.8264    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -3.3924    0.4947 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 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  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
  8 10  1  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 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1017

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.15
11 0.63
12 0.63
13 0.15
14 0.15
15 0.15
16 0.15
17 0.5
18 0.5
2 -0.65
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>
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>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000003F900000001

>  <PUBCHEM_MMFF94_ENERGY>
40.8362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16481621799524912093
12524768 44 17623289368872122231
14128692 85 18199190589852217399
161256 15 18411137996304776965
16945 1 18191312567712065335
18185500 45 17904770972595899055
193761 8 18410573946934588903
20511035 2 18269829814254499501
20871998 184 17334216126900031244
21040471 1 18194681694503946380
2334 1 18338517564003760831
23419403 2 15535774317901590591
23552423 10 18336266756322044919
241688 4 17616249178628495833
2748010 2 18337675312305994727
5084963 1 17985842650721162893
66348 1 18050847719527756223
7364860 26 18201433632185420375

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.06
2.46
0.8
1.16
0.83
0.08
-0.49
-0.18
-1.05
0.2
-0.32
-0.2
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.026

>  <PUBCHEM_SHAPE_VOLUME>
123.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 218-2-amino-6-phenyl, 3-quinolinecarbonitrile (45588278)
 OpenBabel03282619383D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.6130    1.4079    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.6501   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -1.7199    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    1.6786   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.4598   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -0.9508   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.1316   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    1.1576   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.6178   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    0.4139   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    0.4651    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.9243   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    1.1121   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.2204   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    2.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -2.7061   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -1.4882   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -1.3383    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.7275   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
45588278

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.07
11 0.41
12 0.11
13 -0.15
14 0.48
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.62
20 0.4
3 -0.9
4 -0.56
6 0.31
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
6 2 5 6 7 10 11 rings
6 5 6 8 9 12 13 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>
02B79F3600000001

>  <PUBCHEM_MMFF94_ENERGY>
42.1122

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416219743513032
10967382 1 18338517409026066596
11132069 177 18410008836517880088
11471102 20 18339075982444925076
11543360 7 15769483318140820812
12382932 28 18412262826500992960
12390115 104 18198079134374689000
12500047 106 18412820304650423616
12932764 1 17417806300770051862
13140716 1 18336546010447651683
13214271 11 18411978100318454724
13380535 21 18410580565099468359
13380535 76 18340204094581743415
13897977 150 18411133623764409973
14325111 11 18410856568361722880
14897335 6 18411416193899674349
15196674 1 18410856572983692326
15219456 202 18412831278465853758
15536298 74 18342177748223970814
15775835 57 18409451375390179732
16945 1 18194402186669762534
18186145 218 18337671910380595124
20510252 161 18271812362235894545
20645477 56 18407760334996738405
20645477 70 18201720592104666734
21501502 16 18409724062710945394
2334 1 18410856594099975595
23402539 116 18267013049984473847
23402655 69 18271515400166660437
23463225 33 18335136475596136970
23557571 272 18201167653661743054
23559900 14 18343866598543014782
2748010 2 18411143532238209103
3312278 4 18342178881589019368
335352 9 18266458711651159358
4990 188 18059586793186667700
5104073 3 18408604759984438778
528886 8 18411413981980850608
53812653 166 18342172276182603696
69090 78 18339637850609692349
7364860 26 18269837519721461398

>  <PUBCHEM_SHAPE_MULTIPOLES>
279.11
7.1
1.99
0.61
1.42
0.3
0
-3.37
0
-0.51
0
0.1
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.332

>  <PUBCHEM_SHAPE_VOLUME>
158.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 217-2-amino-4-(2-methylpropenyl)pyrimidin-5-carboxylic acid (536162)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.3852   -3.0349    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -1.9902   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.3420   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.3355    0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    1.9126   -0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    0.3692   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.2352    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.8239   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.9552   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.6940   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    1.2714    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.2539    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    0.9242   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -2.0029   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.8426   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.0653    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    1.6468   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    2.7307   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.2912    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.6192    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.9436    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -2.2650    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    1.6481    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    2.8731   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -3.7192    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  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  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536162

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.14
11 0.14
12 0.16
13 0.72
14 0.63
15 0.15
2 -0.57
22 0.15
23 0.4
24 0.4
25 0.5
3 -0.62
4 -0.62
5 -0.9
6 0.34
7 -0.28
8 -0.18
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
3 1 2 14 anion
3 7 10 11 hydrophobe
4 3 4 5 13 cation
6 3 4 6 9 12 13 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>
4

>  <PUBCHEM_CONFORMER_ID>
00082E6200000002

>  <PUBCHEM_MMFF94_ENERGY>
44.4107

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

>  <PUBCHEM_SHAPE_FINGERPRINT>
13132413 78 17333657076640206352
13380535 21 18340218409702381717
13380535 76 18410008849112475807
13538477 17 17682105922497162088
14648413 74 18192717747930666353
14817 1 12058042919248417968
15076042 46 18046904063487411256
15490181 8 18263931097179201567
15852999 172 17970319629928154231
16945 1 18120371222620680255
193761 8 18409732829076917167
20510252 161 18126290971845190345
20511035 2 18265063444290936935
20871998 184 17764600102270136638
21501502 16 18411695457237252943
21524375 3 18342170098359605028
22344851 341 18410016494143973083
2334 1 18410014363839947391
23402539 116 17982164827492359303
23526113 38 17630347417932143732
2748010 2 18335713723495829815
305870 269 18408601448443274912
43471831 8 18334852865767862570
53812653 166 18265617580560003422
5706482 22 18267570467929885722
68419 9 17271685538933834901
7364860 26 18199187291338575975
81228 2 17691671707744134754

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.43
4.37
2.74
0.95
1.01
1.87
-0.28
-3.26
-0.18
-0.48
-0.14
0.58
-0.07
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.938

>  <PUBCHEM_SHAPE_VOLUME>
147.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 216_CID_248575
 OpenBabel03282619383D

 61 60  0  0  1  0  0  0  0  0999 V2000
    0.7984   -0.3333    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.8328    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -5.2232   -1.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -2.4691   -3.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    0.4175   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.2496   -2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.8334   -2.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.7129   -1.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0275   -1.5942   -3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.9732   -4.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -1.2238   -5.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -2.2430   -1.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4187   -2.7132   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -3.4031   -6.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -2.7842   -7.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -3.0494   -2.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7686   -2.7198   -7.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -4.0962   -7.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -4.9830   -9.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -4.4441   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -4.3747  -10.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855   -4.0737  -10.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    1.1676   -2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.8534   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.0403   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    1.2518   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -0.5507   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.4890   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -0.5245   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.6415   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -1.6270   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -1.3799   -5.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.1048   -4.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -0.6867   -5.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -0.7872   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -2.4597   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -2.8146   -5.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -3.2530   -4.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -4.4666   -6.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -3.3786   -6.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -3.3501   -8.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -1.7708   -7.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -3.2422   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -2.1875   -8.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -2.1015   -7.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277   -3.9594   -7.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -4.6266   -6.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -5.9436   -8.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -5.2134   -8.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -5.0369   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -4.3221   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.3920    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -2.0863    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -2.7252   -4.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.4601   -3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -5.0761  -11.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -3.4598  -10.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -4.9747  -10.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878   -3.6905  -11.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204   -3.3118   -9.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -4.6042   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 52  1  0  0  0  0
  2 12  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  1  0  0  0  0
  3 61  1  0  0  0  0
  4 16  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  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 12  1  0  0  0  0
  8 29  1  6  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 11  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 16  1  0  0  0  0
 12 36  1  6  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  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 20  1  0  0  0  0
 16 43  1  1  0  0  0
 17 18  1  0  0  0  0
 17 44  1  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
 18 47  1  0  0  0  0
 19 21  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
 21 22  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
 22 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
248575

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAADEAIAgAAAQAAHEAABAAHQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyloctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
317.29299411

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H39NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
317.5

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(C(C(CO)N)O)O

>  <PUBCHEM_CACTVS_TPSA>
86.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.29299411

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  36  3
16  43  3
8  29  3

$$$$
NMPC 215-2-allyl-5-ethoxy-4-methoxyphenol (596924)
 OpenBabel03282619383D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.5655    0.6205    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -2.0014    0.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    2.1858    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -0.1712    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.3521    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.9636    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.2252    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.4692    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    1.1445    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.4062    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    1.3130   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.6586   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.9055   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -2.5606   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    0.1222   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -2.2536    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.3864    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.3130    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.4324    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    1.0758   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    2.3912   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.4951   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.4275   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    1.1316   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.1737   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    3.0197    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -1.7965   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -3.0222   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -3.3327   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -0.0743   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    0.9654   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  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 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  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>
596924

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 -0.29
14 0.28
15 -0.3
16 0.15
19 0.15
2 -0.36
22 0.15
26 0.45
3 -0.53
30 0.15
31 0.15
4 -0.14
5 0.08
6 0.08
7 -0.15
8 0.28
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
00091BBC00000001

>  <PUBCHEM_MMFF94_ENERGY>
48.9944

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18267868272235274725
11206711 2 18411699893938878913
12138202 97 17895475946239887203
12616999 72 18337096952094454367
13380535 76 18335143119947701274
14576447 43 18058150899673082047
14617773 55 18058736784440335457
14911166 2 18339079405581352157
14993402 34 17988639744220353871
15163728 17 16878240700639986430
16945 1 18340769337783775129
18186145 218 18267306615061962017
20645476 183 17387695135783035170
20645477 70 18411411779280384383
21501502 16 18268995284580773497
21637258 2 15554729970962252885
23114952 82 18115579340609720431
231179 274 17385438843222477172
2334 1 18338519633898358017
23402539 116 18271814535874864196
23402655 69 18337942429639571197
23419403 2 17253368710370893600
23493267 7 17386283310991675121
23552423 10 18263929825853207186
23557571 272 16950290641257071679
23559900 14 18261382300741599282
23598291 2 18057892342282828467
25 1 18261105309688950961
25147074 1 18268994180816422185
2748010 2 18265333910865502249
3060560 45 18270109240278401222
3071541 37 18333729122034627818
57096353 35 18413107268637458837
58051976 378 18409730668597370236
7364860 26 18269844120922431226
8030462 33 18341611507987997281
81539 233 18114180856598704050

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.04
2.16
1.06
1.02
0.79
-0.26
-1.27
-3.88
-1.27
-0.04
0.33
0.01
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
591.704

>  <PUBCHEM_SHAPE_VOLUME>
169.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 214-2-Acetylcyclopentanone (98471)
 OpenBabel03282619383D

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.6946    1.9917   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    1.0740    0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -0.2644   -0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4347   -1.5008    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -1.2949    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.1851    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.7869   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.0309    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -1.0086   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -0.3778   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -2.4261   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -1.5697    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.5274   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.9325    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.5849   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.3752    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -1.2740   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -1.8944    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.6031    0.0532 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  8  1  0  0  0  0
  3 10  1  6  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  6  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
  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>
98471

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.57
3 0.12
6 0.06
7 0.45
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
000180A700000001

>  <PUBCHEM_MMFF94_ENERGY>
8.1832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337939130545518650
16945 1 18338800138159776846
18185500 45 18411418367237528643
20653091 64 18335142020040161722
21040471 1 17832988621600308900
23552423 10 18408326592074633375
241688 4 18265330616620279042
2748010 2 18339075982524033438
29004967 10 18260549991718393434
5084963 1 18273217533764307883

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.09
1.69
0.69
1.08
0.28
0
-0.63
-0.21
-0.32
0.02
0.04
0.03
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.981

>  <PUBCHEM_SHAPE_VOLUME>
103.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 213-2-Acetyl-2-hydroxy-.gamma.-butyrolactone (11073541)
 OpenBabel03282619383D

 18 18  0  0  1  0  0  0  0  0999 V2000
    1.9074    0.2987   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.4199    1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.8085    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.8342   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.0341    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2343    1.4912    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.5820   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.6272    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.1750   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.4588   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.7191    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    2.2180    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.7660   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    2.3566   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.3766    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.2651    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    1.5335   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    0.0217   -0.6307 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 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11073541

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
15 0.4
2 -0.68
3 -0.57
4 -0.57
5 0.4
7 0.28
8 0.66
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_CONFORMER_ID>
00A8F80500000001

>  <PUBCHEM_MMFF94_ENERGY>
10.7296

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10981196069731496090
13024252 1 16087876347774619082
137420 1 11462365044132161204
14128692 85 17988350559450442238
16945 1 18335987488731943885
18185500 45 18201715150148818382
21040471 1 17977383059907477180
23211744 25 17554318503289099889
29004967 10 18335983081968728851
5084963 1 17912099543943884308
68250623 7 18048896095052378009

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.48
1.51
1.15
1.09
0.06
-0.19
0.17
0.49
-0.72
0.02
0.27
-0.16
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
376.367

>  <PUBCHEM_SHAPE_VOLUME>
107

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 212_CID_258809
 OpenBabel03282619383D

 84 88  0  0  1  0  0  0  0  0999 V2000
   12.2362   -2.5903   -3.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4793   -0.8078   -7.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212   -3.1197   -7.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9867   -3.9937   -7.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746   -5.3461    2.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845   -4.9079    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290   -1.6152   -1.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5719   -1.2081   -2.6853 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8537   -2.1622   -3.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404   -1.3622   -0.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3348   -1.7701   -4.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7770   -0.8927   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3643   -1.4785   -3.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8914   -2.3310   -5.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9515   -1.9414   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335   -2.7514    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9196   -1.9421   -5.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259   -0.6915   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780   -2.0311    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -3.2248    1.8090 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0631   -3.0023   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   -2.2094    2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   -2.1612   -6.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4467   -2.8099   -6.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5555   -3.6053   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -1.4723   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    0.1616    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -4.0096    0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5122   -3.3793    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3453   -3.8152   -6.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -3.6239    0.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1757   -1.5124   -6.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -3.2018    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868   -4.5543    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -5.0679   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -4.6919    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813   -0.2397   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531   -0.7205   -4.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084    0.1863   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -0.9774   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373   -0.6850   -3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -1.9136    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -2.2165   -4.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840   -0.8849   -5.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    0.3671   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765   -0.6719   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961   -1.4739    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2926   -3.0271    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -2.9002   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -3.7827   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497   -3.4247   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775   -1.2430    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1687   -2.5875    3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955   -2.6814   -7.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -3.7883   -5.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -3.6315   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -4.0742   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -4.2534   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -1.6235   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    0.4848    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343    0.3980    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.8033   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -4.7482    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -4.3561    3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.6316    3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774   -4.1431   -5.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -4.5400   -6.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -2.7604    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4395   -1.5294   -7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1061   -0.4657   -5.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0294   -1.9446   -5.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -3.7355    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -2.1440    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7651   -3.4075   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -4.7112   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -5.8645   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -5.6317   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.2066   -6.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -3.8983   -6.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -4.2394    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -5.1473   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -5.4931    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6328   -3.3776   -7.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -4.9448    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 74  1  0  0  0  0
  2 23  1  0  0  0  0
  2 78  1  0  0  0  0
  3 24  1  0  0  0  0
  3 79  1  0  0  0  0
  4 30  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  6  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  6  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  6  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10  7  1  6  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  1  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  6  0  0  0
 14 11  1  1  0  0  0
 14 30  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 20  1  1  0  0  0
 16 42  1  0  0  0  0
 17 24  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 26  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  1  6  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 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 14  1  1  0  0  0
 23 54  1  0  0  0  0
 24 23  1  6  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 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 16  1  6  0  0  0
 28 35  1  0  0  0  0
 28 63  1  0  0  0  0
 29 33  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 28  1  6  0  0  0
 31 33  1  0  0  0  0
 31 36  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 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  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>
258809

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
963

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgBEBIAAQAAQAAFgAAJAAPI6PSPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydro-1<I>H</I>-picene-4<I>a</I>-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)

>  <PUBCHEM_IUPAC_INCHIKEY>
PRAUVHZJPXOEIF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
504.34508925

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H48O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
504.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.34508925

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

>  <PUBCHEM_BOND_DEF_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  27  3
11  38  3
13  41  3
14  32  3
16  42  3
20  34  3
23  54  3
24  55  3
28  63  3
31  68  3
7  21  3
8  37  3
9  25  3

$$$$
NMPC_211-28-O-beta-D-glucopyranosyloleanolate(14189384)
 OpenBabel03282619383D

102107  0  0  1  0  0  0  0  0999 V2000
    8.6568   -1.4087   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -0.0157    0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612    0.0131   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.1373   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.9444    2.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446   -3.1565    1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -4.1040   -0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -1.6892   -3.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -0.1647    0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1323    0.3265   -0.5457 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3918   -0.6194   -0.8002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802    1.0977    0.8562 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9995   -0.9701    0.6086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7694   -0.7088    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.6897   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -1.6524    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -1.6605    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    2.4447   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4538    0.8504   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.6571    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.1895   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.8344    0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2150   -1.3394   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    1.5950    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753   -0.7953   -0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1523    1.5631   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -1.8761   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4676   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    2.2571    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    3.9583   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    2.7078    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    4.7940   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.1310    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -1.6783    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    4.1910    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    0.5104   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    6.2362    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    4.8554   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -1.2702    0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8715   -1.6936    1.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6187   -2.9565    1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0161   -2.3682   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1316   -2.8358   -0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5318   -2.1279   -2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    1.2167   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    0.0053    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -1.2227    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.1088    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -2.5936    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.9097    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.3589   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.5446   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.0420   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -0.3314    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.5548    2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    1.1840   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    0.3570   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -1.0380   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -2.1672   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.7874    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.5448    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    1.1571    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.1635    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.9960   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -2.2206   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.7304   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.6998   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276   -1.3667   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    0.2102   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    3.0347    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    1.9272    2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    2.7573    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    4.3477   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    4.1230    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    2.5999   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    2.3572    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   -3.6183    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -3.2367   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -3.7108    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.3324    2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.6741    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -2.0540    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    4.7366    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    4.3209    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    6.2613    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    6.8618    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    6.6986   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    5.3023   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    3.8690   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    5.4675   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288   -1.3088    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.9991    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.8838    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -3.8386    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -3.1116   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766   -2.1369   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.1315    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -3.0401   -3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -1.3487   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2038   -3.9576    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687   -4.7294   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.8817   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 91  1  0  0  0  0
  2 36  1  0  0  0  0
  2 39  1  0  0  0  0
  3 36  2  0  0  0  0
  4 39  1  0  0  0  0
  4 42  1  0  0  0  0
  5 40  1  0  0  0  0
  5 97  1  0  0  0  0
  6 41  1  0  0  0  0
  6100  1  0  0  0  0
  7 43  1  0  0  0  0
  7101  1  0  0  0  0
  8 44  1  0  0  0  0
  8102  1  0  0  0  0
  9 10  1  6  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  6  0  0  0
 10 19  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  1  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 12  9  1  6  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 46  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 18  1  0  0  0  0
 15 26  2  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 25  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  1  0  0  0
 18 30  1  0  0  0  0
 18 51  1  0  0  0  0
 19 26  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  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 31  1  0  0  0  0
 22 36  1  6  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 28  1  0  0  0  0
 25 63  1  1  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
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 35  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 35  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 40  1  1  0  0  0
 39 92  1  0  0  0  0
 40 41  1  6  0  0  0
 40 93  1  0  0  0  0
 41 43  1  6  0  0  0
 41 94  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 42 95  1  0  0  0  0
 43 96  1  6  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14189384

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
100 0.4
101 0.4
102 0.4
12 0.14
15 -0.28
18 0.14
19 0.14
2 -0.43
22 0.06
25 0.28
26 -0.29
3 -0.57
36 0.66
39 0.56
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.28
5 -0.68
6 -0.68
64 0.15
7 -0.68
8 -0.68
91 0.4
97 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 17 33 34 hydrophobe
3 32 37 38 hydrophobe
6 11 13 17 21 25 28 rings
6 12 15 18 20 22 24 rings
6 18 22 30 31 32 35 rings
6 4 39 40 41 42 43 rings
6 9 10 11 13 14 16 rings
6 9 10 12 15 19 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00D8834800000001

>  <PUBCHEM_MMFF94_ENERGY>
176.4033

>  <PUBCHEM_FEATURE_SELFOVERLAP>
101.602

>  <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18186519878278927818
11062273 23 18268994190108555185
11115154 58 18261110807838316777
11135609 149 18194952175208788269
11297750 10 18343293799238781977
11331351 85 18201164338670171121
11607047 403 18123182674703048408
11763715 3 18263666059048458581
11991303 11 18045216047384248261
12106331 60 18409450267463164998
12539747 363 18272660064210931800
131258 43 18336836406488407652
13690498 29 18413106139008390164
13692115 27 18339919424745242593
13782708 43 18202001002388715890
14068700 675 18408323306382506045
14114206 34 18113328701017615913
14856354 85 18269273452823641156
15131766 46 14639716415860120044
15361156 5 18411420600699897305
15444296 121 18411422796493847825
15444296 8 18410296917655413637
15448158 91 18202565090123219118
15876981 60 18260558787780436853
15968369 26 17395296175319043217
16114785 44 16556511370829354929
16989713 51 18272931601012587990
16992752 21 18336839640635224124
17686467 74 18411415142598337064
19841028 212 17843112873926835719
21033650 10 14707198916788087687
21223535 225 13623797307085794830
21639891 77 18202000993060556921
21796203 349 17975729317558414483
3388396 114 17898314906891285460
3504750 166 17899408693780153248
397830 11 17846488241426270008
4144715 1 18055076463525359944
42767 28 16298654075650045495
44280117 145 18337677413288547660
4756326 101 13973139605858477403
504843 32 17975130942778512917
5080951 261 18200307715494717857
508180 173 15285355141343005149
513202 73 18343021086411416959
6058803 2 17897169022870060288
613672 6 18265595754042679235
6673363 416 18339654412732456740
6691757 9 18128542566281498825
6697151 62 18267007544600836551
6700243 42 17913805793102242140

>  <PUBCHEM_SHAPE_MULTIPOLES>
858.54
18.52
6.21
2.33
18.67
8.23
-0.6
-24.9
-1.78
-12.7
-0.26
-1.5
-1.25
-1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1822.578

>  <PUBCHEM_SHAPE_VOLUME>
471.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 210-22-Tetracosahexaene (129702098)
 OpenBabel03282619383D

 62 61  0  0  0  0  0  0  0  0999 V2000
    6.4084    0.4730   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218   -0.6720   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    1.8777   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -2.0416   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.3258    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   -3.1853    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.2738   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -3.0606    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.7252    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -3.0674    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.7113    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.0781    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.9338    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.0869   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.9294    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.1944    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    1.1898   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.4109    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686    0.4020   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0583   -1.1783   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.3767    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6818   -1.1603    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -0.3837   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9658   -0.1564    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.2819   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.4532   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -0.4621    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.6927    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.9313   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    2.5955   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -2.2496   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -2.0162   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    3.3530    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    1.7105    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -4.1359   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -3.2234    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.2536   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    2.9117   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -2.1729    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -3.9219    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    3.7457    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    2.0819    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -3.9411   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    3.3827   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -1.2056    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.2646    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.2265   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -2.9956   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -2.0165    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    2.6071   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    0.5164    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.8562   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -0.2532    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.0662   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096   -0.9731   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4819   -2.1832   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5172   -1.8137    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -1.0408    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.2734   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681   -0.1993   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0580   -0.3502    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5839    0.8617   -0.0290 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 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  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 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  2  0  0  0  0
 10 43  1  0  0  0  0
 11 13  2  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
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  2  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  2  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
 19 21  2  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 57  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
>  <PUBCHEM_COMPOUND_CID>
129702098

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
10 -0.29
11 -0.29
12 -0.29
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 0.14
21 -0.15
22 -0.29
23 -0.15
43 0.15
44 0.15
45 0.15
46 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 24 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_CONFORMER_ID>
07BB18D200000002

>  <PUBCHEM_MMFF94_ENERGY>
8.4365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11204353 107 18261961846180179347
12522641 24 17703504484389488600
12838863 1 18188767229466954626
14202775 3 18265336287439203275
14216079 64 18413390951380762565
15328684 2 17274556347299930643
16067689 302 18412546505033491887
17134984 74 18408041802258746476
19841028 212 18410290312006456555
20771845 140 16487257655790007076
20771845 171 17967538995450679628
21133410 52 17681272158816505338
21360442 67 18261114131910512226
2835820 82 18410575041756214658
33532 11 18342738546330445477
439807 62 18409168805375994423
57828716 16 16845301505736188009

>  <PUBCHEM_SHAPE_MULTIPOLES>
493.91
32.08
4.16
0.89
94.6
1.29
-0.03
13.87
-5.49
-10.77
0.79
-0.89
0.09
-0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
925.969

>  <PUBCHEM_SHAPE_VOLUME>
304.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 209-22, 23-dihydroxy spinasterol (441837)
 OpenBabel03282619383D

 80 83  0  0  1  0  0  0  0  0999 V2000
   -8.4105    0.5637    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.0091   -0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6704   -1.0752   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7183    0.3983   -0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1112    0.5226    0.2554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5725   -0.3456   -1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0742   -0.9883   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.3809   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.5585   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -2.3537   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.7812   -0.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6120   -1.8892   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    0.2893   -0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9040    1.7327   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -0.0932    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -2.0185    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -2.0485    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717   -0.7254    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.7241    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    1.7891    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013    0.4938   -0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0616   -0.1857   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    1.8158   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.4435   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9595    0.1440    0.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2810    0.9175    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -1.3837    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    2.4353    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.4522   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -1.7823    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.8920   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    0.4933   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.0480   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.4909   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    2.2232   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    1.6855    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    2.5018   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -3.1078   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -2.8076    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603   -0.8992   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -2.2766   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -2.2831   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.0335    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.6842   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.6752   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.1250    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.9960    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.7622    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -2.9183    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.0752    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -3.0162    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -1.6329    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4276   -0.7288    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.5913    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.0243    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    1.7369    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862    2.0126    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709    2.6260   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2172    0.3792   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -1.2758   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    0.0558   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.1635    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    2.1964   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.3111   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.5184   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.0571   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3226    0.6666    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.5134    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    0.7433    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -1.8516    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -1.8297   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    2.7838    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    2.7443   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    2.9550    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811    1.0100    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228    0.6116   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -0.6077    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -1.4993    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -2.8684    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -1.3162    2.8276 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  6  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  6  0  0  0
  4  5  1  1  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  6  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  2  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 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 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  6  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  1  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  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 51  1  0  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  6  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 27  1  0  0  0  0
 25 68  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  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
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441837

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.14
17 -0.29
21 0.28
3 0.14
4 0.14
51 0.15
67 0.4
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
0006BDED00000001

>  <PUBCHEM_MMFF94_ENERGY>
91.535

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.845

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410575084947986982
10319926 262 18339632438407749891
10939801 23 18338234968674075924
11315181 36 18343586256699484505
11719270 70 18342459214336934318
12236239 1 17821731645340068991
12596602 18 18335416877205557650
12838862 33 18410002231448912373
13533116 47 17822006489900183082
13673619 4 13551188896788000246
13685833 64 14056719046145437308
13782708 43 13984657066909087288
13914758 101 16588301653401502965
14251764 18 18333731334259114646
14347424 109 18410005521562776650
14394314 77 18333730221673161432
15183329 4 18335993016602605012
15352257 5 12757149078366786544
15461852 350 17489303135366839047
15849732 13 18410575098207637020
16090146 7 12247403466132053028
18603816 31 15068628244445696481
18608769 82 18341056307147621059
19841028 212 17458618970614943866
20105231 36 9583514335541425701
2026 5 14058097774220197984
20281389 69 18409166606273903396
20554085 129 17632005377950343026
21033648 29 17845637266723713608
21130935 74 18408040710905193106
21150785 3 13183021817345925468
22224240 67 18413389843115176295
23035841 295 13406793332898569817
23559900 14 18271806861095282481
23569943 247 16589414299208193146
24771293 8 18273219681596778117
335352 9 18410577305266803093
34797466 226 11600003263218345578
350125 39 18412261748765167772
4073 2 17896042212456265010
4093350 32 16845295977749644694
5104073 3 18410300245532205888
59755656 520 16877664595576588907
7226269 152 17847064397966295842

>  <PUBCHEM_SHAPE_MULTIPOLES>
611.52
22.83
2.24
1.25
13.49
0.27
-0.34
-6.55
-6.77
0.37
-0.1
1.22
0.28
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1259.351

>  <PUBCHEM_SHAPE_VOLUME>
351.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_208-2,4-dihydroxy-4-prenyloxychalcone (85503051)
 OpenBabel03282619383D

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.5980   -0.4534    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    1.2585   -1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    2.3856    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325   -2.3542   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    0.8933    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.0098    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.2528    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.7577    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -0.4228    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    0.1517   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.3062    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.8745    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.3645    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -0.7405   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -0.8419   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.1745    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    0.3322   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.5731    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -0.7027    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -0.5440   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -1.5789    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781   -1.4995   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   -1.8560   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    0.4282    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    2.7883   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.1254    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.4460   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    1.0462    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    2.0195   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.8993    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    2.4450    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.7472   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -0.5073    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.7738    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212   -0.4771   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -2.3201    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -2.6924   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826   -2.2464   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5071   -1.4905   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    1.2359    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.8533   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    0.1013    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    1.7933   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0190   -2.1582   -1.0293 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 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 44  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 15  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
 12 30  1  0  0  0  0
 13 18  2  3  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  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
M  END
>  <PUBCHEM_COMPOUND_CID>
85503051

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.42
11 -0.15
12 -0.15
13 -0.18
14 -0.28
15 -0.29
16 0.47
17 0.08
18 -0.14
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.08
23 0.14
24 0.14
25 0.15
26 0.15
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
4 -0.53
43 0.45
44 0.45
5 0.03
6 0.08
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
3 14 23 24 hydrophobe
6 5 6 8 9 11 12 rings
6 7 17 19 20 21 22 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
12

>  <PUBCHEM_CONFORMER_ID>
0518AC4B00000001

>  <PUBCHEM_MMFF94_ENERGY>
73.0864

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18339645517607266622
10299344 5 16272208600630124718
11297750 10 9581873868614384776
11315181 36 18407478856210233809
11386260 185 17385739002340868964
11963148 33 18411694366585696078
12082328 90 18343019952455745780
125118 31 8718536217529729430
13668630 136 18412824707366370407
13673619 4 17704070686055204232
13685833 64 17917713496408467056
14028597 1 14476973246342615942
14178184 131 17774437312503398535
14251764 18 13758351176969815280
14729087 3 10953457435856928078
14849402 71 14692273110944939194
15064986 266 17749394785067696753
15183329 4 17095239211643821640
15716309 27 17060618910347188657
1577012 14 18040996181585244456
15849732 13 18408886244194570918
15979999 66 17894351107612486756
17093844 174 15554448462211236305
1754908 1 15339109123213537430
18335252 114 15068623799624010390
18335252 98 18060421318586434022
18643901 69 18260267473987997311
18681886 176 18408317813493971976
19427546 20 18262235504711737749
2026 5 18342461413350062686
21150785 3 17967814951130235068
21267235 1 18413390951280087585
21304253 13 9439394723533236258
21307412 95 18115580613128678715
22288116 15 15575005008797594443
23424782 7 18272087210901084520
23559900 14 18115015433622753993
23569943 247 17908713826643833994
23576562 1 16371869502787476910
246663 6 17561367279578143390
2838139 119 14201404880355377702
300161 21 10953455228433863057
3004659 81 18041272253624971841
3178227 256 15554447401644444566
445580 160 18335986445197777075
504843 32 12829502457817252616
54039377 194 18343022224577945447
58083652 198 15123212317694821760
636775 72 8574443019444186951
636775 8 18409737282689172726
7226269 152 8214142953876626647
9953998 17 12463571777189973771
9995097 26 18272656762213815622
999808 66 18131072636223983559

>  <PUBCHEM_SHAPE_MULTIPOLES>
470.43
26.45
1.92
1.11
31.23
0.04
0.26
15.63
7.69
-1.59
0.07
-1.02
0.08
1.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
993.784

>  <PUBCHEM_SHAPE_VOLUME>
263.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 207-2-[2-(2-methoxyethoxy)ethoxy]-ethanol (8134)
 OpenBabel03282619383D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.5796   -0.3550   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    0.4668   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.2108    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    0.4864    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.3756    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    0.4029   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.5467   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.2897    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.1370   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.1307    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.0299   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -1.0156    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.0448    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.0533   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.2168    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -1.1726   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.8909    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    0.4049   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -0.9349   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    0.7318    0.8323 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  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  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
  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 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>
8134

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
20 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <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>
00001FC600000005

>  <PUBCHEM_MMFF94_ENERGY>
13.6258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093258301249
14325111 11 18410575093258340230
190213 19 16415482657414468846
20719005 15 18410575093511599787
5460574 1 9295290538382117028

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
7.83
0.75
0.58
0.35
0.01
0
0.49
-0.02
-0.01
0
0.02
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
256.313

>  <PUBCHEM_SHAPE_VOLUME>
98

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 206-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,4-diol (5281857)
 OpenBabel03282619383D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.6502    0.8506   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -0.7237    1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.0408    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    1.6208    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.3506    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.1042    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.5248    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.0406    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -1.3957    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    2.3843   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -2.1781   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.4703   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.6502    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.3319    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.5119   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -3.2067    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.0753   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -0.9128   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.9901    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    1.7286    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.6490    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.2981   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    2.7660    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    2.7681   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.9834    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -1.5226    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    3.3714   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    2.5172   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    1.8503   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    1.1016    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.9736   -2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -2.9551    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -3.2670    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -4.1966    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.0845   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.2736   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -2.8173   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -1.6787   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.3352   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -0.2196    2.5355 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 14  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 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  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  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  2  0  0  0  0
  8 13  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
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  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
 16 34  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5281857

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
453
410
153
204
561
529
59
732
111
319
250
190
112
31
663
37
11
710
425
142
109
119
497
138
650
628
140
33
601
469
210
448
446
264
490
78
101
148
181
541
130
479
452
507
305
95
46
193
348
26
127
221
115
743
10
114
281
122
328
36
266
90
510
88
701
549
17
129
334
284
741
126
273
231
576
578
38
629
538
2
639
253
396
703
568
302
41
374
361
512
79
474
93
442
674
275
441
640
7
160
465
47
216
156
215
159
28
52
665
430
24
252
372
91
201
145
15
345
3
212
744
261
622
560
256
48
227
289
306
317
207
147
525
4
678
623
108
341
276
43
42
128
152
413
22
5
526
82
72
455
487
232
355
67
488
80
163
32
44
368
736
35
146
656
13
185
324
51
574
676
189
323
521
14
188
214
6
711
171
330
699
222
456
248
325
563

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.14
11 -0.28
12 0.08
13 -0.15
14 0.08
15 -0.15
16 0.14
17 0.14
18 -0.15
2 -0.53
25 0.15
26 0.15
3 0.14
30 0.15
31 0.15
38 0.15
39 0.45
4 -0.28
40 0.45
5 0.14
6 0.28
7 -0.29
8 -0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
0050984100000001

>  <PUBCHEM_MMFF94_ENERGY>
30.7988

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18196097857022430410
11067466 332 18336274487405687014
12553582 1 18343017800513645544
12596599 1 17917993871188358647
12633257 1 18409163328992544746
14178342 30 18196361534077075712
14251705 54 18337390431346358946
14251757 17 17756952685640792333
14251757 5 16397483317341025990
15209289 33 17988074608234223328
15375462 189 18131629002108604320
15635459 17 18335130969210992155
19433438 48 17916850370631877506
20442098 301 17917425372257944800
20645477 70 18262784281092987077
21427221 339 17559414482202036931
22445834 79 18131629002098009025
2255824 54 18126847333340222848
23557571 272 16515399690210105669
238 59 17902752483948091078
5262128 65 16370736893751087548
5282274 181 18047490081784701979
6287921 2 17775007856032357918

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.48
2.98
1.6
2.25
1.2
-0.51
1.24
1.79
-2.52
-0.07
0.77
0.05
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
723.976

>  <PUBCHEM_SHAPE_VOLUME>
210.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 205-2,6-Heptanedione (100532)
 OpenBabel03282619383D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.5303    1.3095    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.3101   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.1007    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.7568   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.7414   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.0799    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.0803   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.6837   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -0.6985    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.7513    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.7703   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.4037    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -1.3872   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.3791   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.3860    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -1.3335    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.0161   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -1.2777   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.2494    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -1.3899   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -0.0120   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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 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
  4 13  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
  7  9  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>
100532

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.57
4 0.06
5 0.06
6 0.45
7 0.45
8 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
000188B400000001

>  <PUBCHEM_MMFF94_ENERGY>
5.378

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9511461125794155239
12162725 195 18410857659156873984
12932764 1 18411414016335463462
14325111 11 18410856563934769862
14390081 3 18410854365032944089
190213 19 18410852165888310723
23402539 116 18272079496738835911

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.1
1.13
0.6
0.01
0.26
0
-0.6
0.02
0.01
0
0
-0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.439

>  <PUBCHEM_SHAPE_VOLUME>
110.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 204-2,6-Dimethyl-2,6-undecadien-10-ol (103851)
 OpenBabel03282619383D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -4.4152    1.6204    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -0.2921    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.5314    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    0.5009   -0.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3972   -1.9174    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -1.0505    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.3148    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -1.5107    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -0.3258   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -1.0848   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -0.1015    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    0.8964   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    2.2435    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    0.8051   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.1522   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -0.6980    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    1.3680    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.9858   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    0.8987   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -2.9597    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -1.8999    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.3400    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -1.6903   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.1803    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587   -0.7056    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    0.2914   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.1743   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.1127   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.4715   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.7388   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.0991    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.2817    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    2.2780    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.4935    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    3.0173    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.1796   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.5244   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.0429   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  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 15  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
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  6  0  0  0
  5  6  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  7  2  3  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  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
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
103851

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 -0.29
12 -0.28
13 0.14
14 0.14
22 0.15
3 0.14
31 0.15
32 0.4
4 0.28
5 0.14
6 -0.28
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
3 12 13 14 hydrophobe
4 5 6 8 11 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000195AB0000000C

>  <PUBCHEM_MMFF94_ENERGY>
12.4119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17418093256067094421
12616999 72 17418093195869045735
12633257 1 16153981469554501624
13675066 3 12179838424780558563
14123255 52 18339078315097495984
14251732 16 18409451419194343411
14251764 38 17313657145009923045
14251764 75 17316792037170577100
14252887 29 9223234035914663996
14415576 193 18341894026504630155
14528608 73 18413105078483693165
14774955 27 17822577217200795964
15239154 128 18341892957432540849
15342168 16 17823139080801512180
15775835 57 18341330084920120104
15885798 251 9439411228337823155
17834072 14 16588022386159204541
17834072 33 18413100672174256063
18186145 218 17967814890621222651
20645477 70 18338797810266877650
22959321 54 18411700997787470968
22959321 60 18040720315440138002
23253445 4 13335019460437473796
23559900 14 18266734684358688483
23590187 173 18343015588716206104
3060560 45 17775568628690022070
31174 14 17313934226498586250
4072396 5 13912312470129042507
42 15 8286198357708086587
43658 37 18270394022659777456
44154327 71 17822580498956723756
449060 62 18261115158001474916
474 4 17967256420265696676
4990 188 14764624209635276631
548570 60 18040433304303407837
633830 44 18412544305788579718
81539 233 18333449837470203974
94968 8 11240004464560605744

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
10.59
1.88
1.12
10.32
0.19
0.41
5.08
1.06
-1.72
-0.31
-0.73
-0.02
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
523.192

>  <PUBCHEM_SHAPE_VOLUME>
178.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 203-2,6-dimethyl-2,6-octadiene (5365898)
 OpenBabel03282619383D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -0.5431    0.2907    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.1862   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.1183    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    0.7247   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.0440   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.5589   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.7088    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.7668    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.4366    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    0.3927   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.3297    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.3233    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.8502   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.7557   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    1.8038   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -2.1973    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -1.6830   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -1.9502    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.7409    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.8424    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    0.6367    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.3699   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -1.6361    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -1.9095   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.9271    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    1.1983   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    0.3303    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.5324   -0.6465 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  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  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
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  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>
5365898

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
15 0.15
19 0.15
2 0.14
3 -0.28
4 -0.29
5 -0.28
6 0.14
7 -0.29
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 6 hydrophobe
3 5 8 9 hydrophobe
4 1 2 3 4 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>
0051E08A00000003

>  <PUBCHEM_MMFF94_ENERGY>
7.8343

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18202002126989236497
12500047 106 18341325673429635434
12932764 1 18340778129518558600
14123238 8 18260831514076920205
14144814 61 18411986831876178145
14325111 11 18411139142749776066
15775835 57 18411702097151262442
17834076 25 18272934929327405196
190213 19 17676210160639081489
1986462 14 8790618012800405040
20279233 1 17561091318848791566
20528008 55 18273492377269360889
20645477 70 18338234864861520910
22485316 2 18409163320428528650
23402539 116 18272643537851632525
3248919 1 17531251711505836342
42 15 18187649080862386873
449060 50 18408605885345172636
58051976 100 18336548317198368063
581208 293 18187363238326059194
69090 78 18411415107700326879

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
8.15
1.26
0.73
0.71
0.55
-0.02
-1.04
0.5
-0.19
0
-0.03
-0.02
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
375.895

>  <PUBCHEM_SHAPE_VOLUME>
132.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 202-2,6-dimethyl-1,3,5,7-octatetraene (12304092)
 OpenBabel03282619383D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.0675    0.4966    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.9228    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    0.1138   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.0817    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.6511   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    1.4023    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.5855    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.9466   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.5853   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5580   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    2.0000    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -0.9642   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.7372   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    2.4565    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.2390   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.2389    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -2.0063    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -1.9692   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -1.9687    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.6369   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    0.0600    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.6702   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -2.6423   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.0185    0.0003 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
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  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  9  2  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 10  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
12304092

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.14
10 -0.3
11 0.15
12 0.15
13 0.15
2 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.15
4 -0.14
5 -0.15
6 0.14
7 0.14
8 -0.15
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 6 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>
00BBBEDC00000001

>  <PUBCHEM_MMFF94_ENERGY>
19.6199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412262809442696160
12932764 1 17418084447152226956
13296908 3 18342741797367240574
14144814 61 18412262822279787600
14325111 11 18410856547002872480
14445660 50 18341621394823604985
177051 138 18413390942742997902
190213 19 17775850107866831976
20201158 50 18335422404201037962
20279233 1 18202003205083894358
20281407 28 18342177782035005137
20645477 56 18261390005923425445
20645477 70 18199746955816368798
20828058 44 18411978049095228288
20871998 184 18201721769141834127
22169311 21 18339914944297826284
22485316 2 18409727352740010856
23402539 116 17676196971174375668
3248919 1 17489592207966726216
3312278 4 18342460326474546216
93112 12 18409166584572213604

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
7.59
1.59
0.62
2.13
0.45
0
0.9
0
-0.88
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.793

>  <PUBCHEM_SHAPE_VOLUME>
126.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 201-2,6-dimethoxylp-cymened (6428964)
 OpenBabel03282619383D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.8872    2.4921   -0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.0462    0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.7089    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.3815    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.3720    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.9148   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.2300   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -0.5096   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945    0.0851    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    1.2205   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -1.0662    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.5579   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.3973    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -2.8133   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.7711    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -2.3852    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    1.6967   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.5419   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.8488   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -1.0849   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    1.1602    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.0627    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -0.2475    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.2418   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    1.0299    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.3174   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    3.0205    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    3.5661    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    4.3507    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -3.3808   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -2.1758   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -3.5180   -0.8608 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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  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 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  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
 12 24  1  0  0  0  0
 12 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>
6428964

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 0.08
12 0.14
13 0.28
14 0.28
16 0.15
17 0.15
2 -0.36
3 0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 8 9 hydrophobe
6 4 5 6 7 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>
0062192400000002

>  <PUBCHEM_MMFF94_ENERGY>
57.8935

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192993939833865446
116883 192 17909823232783392343
12423570 1 10354323559845929670
12553582 1 18193559960774176275
12759256 9 18337665425006241251
13140716 1 18048318035187608400
14817 1 17404037928277456845
161256 15 18338239241617506422
16945 1 18409729607571480457
17357990 137 17558022526557050849
18186145 218 18124040280170010045
193761 8 18049159969490499316
20339313 130 18339371755499847339
20511035 2 17608936726498435472
20588541 1 18261116304684039338
20645477 70 18336254743742214551
20711985 344 17760642568884665419
20871998 184 17765997194748840670
20871998 22 18267026050803025250
21041028 32 18194135022713973609
21524375 3 17758392263735267496
21639500 275 18265602355243765709
22112679 90 18055091877218265296
2334 1 18336544906651254936
23419403 2 14356962647075717987
23557571 272 17480021896283770630
23598291 2 18131351860943948615
241688 4 18192994803254134920
25 1 18262525917071519604
2748010 2 18192139413225042764
3071541 250 18264785280465122422
4175511 71 18268161863631062953
63268167 104 18408602569762087603
6992083 37 17986681359487544099
7364860 26 18340206392035578480
7832392 63 18270688571506426481
81228 2 17687176496156251384

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.75
3.1
0.93
3.61
1.37
0.05
-1.43
0.11
-3.19
-0.03
0.65
-0.03
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.643

>  <PUBCHEM_SHAPE_VOLUME>
164.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 200-2,6-dimethoxybenzoquinone (68262)
 OpenBabel03282619383D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.4608    0.8285   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    0.8393   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    2.1210   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -3.1614    0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    0.1384   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    0.1429   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.9034   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -1.1885   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.1818   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -1.9451    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    1.2453    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.2581    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.7550   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.7429   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.3873    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.8062    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.9079    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.4011    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.9165    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.8241    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  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
 11 15  1  0  0  0  0
 11 16  1  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
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68262

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.54
11 0.28
12 0.28
13 0.15
14 0.15
2 -0.36
3 -0.57
4 -0.57
5 0.09
6 0.09
7 0.54
8 -0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 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>
00010AA600000001

>  <PUBCHEM_MMFF94_ENERGY>
37.1998

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17821728338167947349
161256 15 18049450235917021045
16945 1 18122057594327233383
20871998 184 17839184352622487662
21040471 1 18409734001417995958
2334 1 18409730694093075198
23559900 14 18342470262021175716
2748010 2 18409174306912972815
7364860 26 18055069852663050566
81228 2 18049441744724719050

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.51
2.61
0.8
0.02
1.83
0.13
-2.36
0.97
-0.01
0.21
0
-0.25
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.43

>  <PUBCHEM_SHAPE_VOLUME>
127.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 199-2,6-dimethoxy-4-(2-propenyl)-phenol (524975)
 OpenBabel03282619383D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.7301   -2.3830    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    2.4064    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.0230    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -0.0230   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -0.0109   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.0293    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    1.2027   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.2131   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.2017   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    1.2141   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.0119    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -0.0071    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.5779   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    3.5882   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.8483   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.8977   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.9196    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    0.8407    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.1045   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.1246   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743    0.8916   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957   -0.8829   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -0.0134    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.9488    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.6664   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -3.6687    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -4.4189    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    3.6670    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    3.6690   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    4.4407    0.0895 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 11  1  0  0  0  0
  3 24  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  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 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>
524975

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
11
9
8
7
3
5
6
4
12
2
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.08
11 0.08
13 0.28
14 0.28
19 0.15
2 -0.36
20 0.15
24 0.45
3 -0.53
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 5 7 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>
2

>  <PUBCHEM_CONFORMER_ID>
000802AF0000000B

>  <PUBCHEM_MMFF94_ENERGY>
47.4187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337952401904630071
10967382 1 18410572885645130678
11471102 20 18410289216330534973
11471102 22 18335432261514589547
13140716 1 18266171927651609665
13380536 305 18339086007046345500
14251717 144 18410852179306222527
14790565 3 18338248136442802044
15490181 8 17908976948332868014
15501101 241 18260270728903008989
15906896 17 17480019035064775255
16945 1 18410564093889241431
193761 8 17690836766465789116
20511035 2 17752496622326006282
20559304 39 18412268315759535785
20645477 70 18334849516410666463
20871998 22 18124878949733299455
21041028 32 18122060905789086635
21501502 16 17978503470851130492
21524375 3 17985267627889083213
21665062 11 18196956399985182001
2255824 54 18411420652334138605
2334 1 17905884030455314863
23530152 11 18121786285559178935
2748010 2 18051678958924049052
31174 14 18335423448415797239
54173680 148 17473544646822927047
7364860 26 18411141337725958255
81228 2 17328004487282298896

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.08
3.62
0.7
7.78
0.06
0.02
-0.08
-1.02
-3.43
0
0.23
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.439

>  <PUBCHEM_SHAPE_VOLUME>
159

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 198-2,6-dihydroxy-4-methoxybenzoate (68074)
 OpenBabel03282619383D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.5575    2.3993   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.3997   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.0010    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -0.0005   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.0002    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.0002   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    1.2079   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -1.2081   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    1.2080   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.2079   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    0.0002    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.0003   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    2.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -2.1484    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.0263   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -0.8665    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    0.8935    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    2.2564   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -3.1244   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    0.0019    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68074

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.14
12 0.63
13 0.15
14 0.15
18 0.45
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.09
7 0.08
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 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>
0

>  <PUBCHEM_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>
000109EA00000001

>  <PUBCHEM_MMFF94_ENERGY>
36.0584

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410292510454302459
10857977 72 18411973667854228473
11206711 2 18408318861513452045
12423570 1 10916070140576789941
13380536 305 18338242677317036669
14993402 34 18408890658650889069
15310529 11 16732979838385191805
161256 15 18126851490715071263
16945 1 18410854365291283487
193761 8 17690000029247516133
20588541 1 18335146379827755223
20645476 183 17677344925332367806
21040471 1 18339079276679410318
21501502 16 18051418357462120371
23235685 24 18409448085492541399
2334 1 17978228593181478797
23402655 69 18195510516952477581
23463225 33 18261950743715098394
23552423 10 17973168326837511479
23559900 14 18342466959011665044
241688 4 17905615401905128249
2748010 2 18121499326230789693
5084963 1 18060146465446915587
528886 8 18411136952453670211
53812653 166 18342732984210510833

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.07
1.88
0.75
1.28
0
0.04
0
0.01
-0.15
-0.02
-0.42
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.769

>  <PUBCHEM_SHAPE_VOLUME>
125.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 197-2,6-Dibromobenzoquinone (88175)
 OpenBabel03282619383D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.3001    2.8770    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -2.8782    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.0011    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.0013    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.0006   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    1.2719   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -1.2605    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    0.0008   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.1797    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -2.1782    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
88175

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.54
11 0.15
12 0.15
2 -0.11
3 -0.57
4 -0.57
5 0.54
6 0.12
7 0.12
8 -0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
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>
0001586F00000001

>  <PUBCHEM_MMFF94_ENERGY>
18.4176

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233872660226439
13380535 76 17836642294418112940
16945 1 18410575089142662533
18185500 45 18339923718868558751
193761 8 17762336912239994980
20871998 184 16398606571478630132
21040471 1 17906171007322379585
2334 1 17978228592864993671
23552423 10 17973454199844987022
23559900 14 17766015161621452932
241688 4 17906173953659070713
2748010 2 18048320230037170143
5084963 1 18130790126107121009

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.94
3.4
2.74
0.63
0
1.48
0
-2.35
0
0
0
0
-0.04
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.999

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 196-2,6-Bis(tert-butyl)phenol (31405)
 OpenBabel03282619383D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.0004   -1.7068    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.3885    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.3591   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.3693    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    0.3618   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.3429    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    0.6206   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2738    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.3140   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    0.4724    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.6309   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.7540    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.7423   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.7566   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    2.4470   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.0834    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    1.2548    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.2427   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -0.6916    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.6879    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -2.1291    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.7503   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -0.7536   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.1500   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.1093    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.7733    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3676    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.3070   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.1448   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.2504   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.0746    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -1.7205    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.5617    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.3546   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    2.3558   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    3.5333   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.9812   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  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  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  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 14  2  0  0  0  0
  7 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
  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
 10 27  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 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31405

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
14 -0.15
15 -0.15
2 0.14
3 0.14
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.14
5 -0.14
6 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
00007AAD00000001

>  <PUBCHEM_MMFF94_ENERGY>
74.1505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18261108565089681617
10353120 184 18335710428849569405
10618630 7 18409730642790474124
10967382 1 18410009922827886993
11132069 177 18273209802960312072
11206711 2 18334859376832561157
12032990 46 18410865368628458067
12382932 28 18341609382021286442
12553582 1 18409731755018491043
12932764 1 18343586213681122542
13140716 1 18193277613881291689
13172582 1 18343024414562600263
13221675 6 18410580569352153159
13296908 3 18413112766111162518
14115302 16 17676496029340981703
14144814 61 18410292493100502987
14181834 199 18118958337458052268
14252887 29 18201729469738692122
14289901 80 15625934378357876455
14614273 12 18043523924041161525
15309172 13 18202006529267671231
15375358 24 18410846672635805672
15848700 24 18343297050633824605
16945 1 18260552237870231608
193761 8 17545882629263522291
20201158 50 18333728039507547603
20645477 70 18269833297631297407
20871998 184 18199746942688581204
20871998 22 18342464741837959508
21501502 16 18121221969932608546
21501925 9 18340759463717251849
21524375 3 17472416547951429301
22721475 48 18408887347199487569
22802520 49 17985278365301821262
2334 1 18266461095147180521
23388829 49 18340761623996273804
23402539 116 18341601629958829350
23419403 2 14394119654572578014
23463225 33 18336546027632418464
23552423 10 18263645228619901429
23557571 272 18270683056989996844
23559900 14 18339359657309814214
2748010 2 18410852196048410709
3312278 4 18260555519161916386
34934 24 18410846646966202617
528886 8 18410569583094829057
7364860 26 17984983945061993928
74978 22 18338516451617793687
8030462 33 18188496774436873270
81228 2 18265621974290961560
8809292 202 18187369809204120179

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.67
2.12
1.03
0.06
0.7
-0.15
-1.45
0.02
-0.06
0.11
0.09
-0.41
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.687

>  <PUBCHEM_SHAPE_VOLUME>
177.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 195-2,6,6-Trimethyl-1-cyclohexene-1-ethanol (592706)
 OpenBabel03282619383D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.8705   -0.0905   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -1.1497    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -0.9088   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.1667    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    0.2808   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    1.5478   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    1.3796    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -2.1510   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.7987    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    0.0233    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.6969    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.0035   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.8034   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.7280   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.1083    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    0.4084   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.3197    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    1.9137   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -1.7298   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -2.4905   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -3.0531   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.1321    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -1.1041    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -2.6809    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -0.8812    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.8238    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    3.2909   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    2.6059    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    3.2637    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.9232   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.8366   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -0.0811   -0.9216 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  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  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  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  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
 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
M  END
>  <PUBCHEM_COMPOUND_CID>
592706

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.14
12 0.28
2 0.14
32 0.4
4 -0.28
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 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>
00090B4200000001

>  <PUBCHEM_MMFF94_ENERGY>
21.4268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336815481354331445
11680986 33 18048596220499081321
12423570 1 17624107787769846307
12524768 44 17905878528792255529
13024252 1 18040437702244326439
14614273 12 18118116974654992397
161256 15 17615420580621239857
16945 1 18339065069249426467
193761 8 17835516398832520421
20511035 2 18047760578840256253
20645476 183 17748543740553724938
20871998 184 18341900726685370966
22344851 341 17833273021444506123
22802520 49 18055936319623821710
23402539 116 18270668797466225484
23552423 10 17901942264116476260
23559900 14 18272083856731878282
241688 4 18052543162357966065
2748010 2 18049430737097799965
353137 74 18193272983906780037
528886 8 18272363148973944879

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.69
2.46
0.96
2.94
0.68
0.17
0.12
-0.58
-0.54
0.08
-0.11
-0.45
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.758

>  <PUBCHEM_SHAPE_VOLUME>
145

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 194-2,6,6-Trimethyl-1-cyclohexene-1-actaldehyde (61124)
 OpenBabel03282619383D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6441    0.0429   -1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.0893    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -0.5993   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.0604    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.7033   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.7977   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    1.3608    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.2126   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -1.6885    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.3497    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    2.5215    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.5471   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.3633   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -0.4452   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    0.5699    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.0077   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.6313    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.1801   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.8277   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -2.7217   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -2.9827   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -2.1875    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.9212    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -2.4388    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.2886    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.3740    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    3.1646   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    2.2303    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    3.1199    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.2450    0.2007 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  8  1  0  0  0  0
  2  9  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  7  2  0  0  0  0
  4 10  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  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  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
 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
M  END
>  <PUBCHEM_COMPOUND_CID>
61124

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.2
11 0.14
12 0.45
2 0.14
30 0.06
4 -0.28
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_CONFORMER_ID>
0000EEC400000002

>  <PUBCHEM_MMFF94_ENERGY>
18.9377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338505383471163341
12423570 1 11599733929629176067
12524768 44 18122895701434150465
13024252 1 16877955956998016394
13380535 239 17620466252360861270
161256 15 17976269258759691385
16945 1 18269822164880633637
193761 8 18051119599584515817
20511035 2 18263644142109109629
20645476 183 17822293440010798886
21040471 1 18194950851503746833
23552423 10 18045493364046210108
23559900 14 18057033624477339754
241688 4 17765430942176312001
2748010 2 18193544791260137133
353137 74 17833829374185820132
369184 2 11599998834511172006
4369600 1 18340756049133913864
5084963 1 17900530186333287706
528886 8 18200019647553004803
66348 1 18337665420690330797

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.08
2.46
1.09
0.99
0.63
0.11
0.03
-0.68
-0.31
0.15
0.07
-0.38
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.045

>  <PUBCHEM_SHAPE_VOLUME>
142.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 193-2,6,6-tetramethyl-1-cyclohexene-1-butanal (579157)
 OpenBabel03282619383D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -3.9138   -0.9455    1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.1667   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.2101    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.0421   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.1246   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    1.3111    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    1.2737    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.2546    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -2.0869    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.8433   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    0.6165   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    2.6984    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    0.6109   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8323    0.9827   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.7488    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -0.6460   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -2.0301   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.0758   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.5224    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.7981   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8286    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.7080    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9673    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.3400    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -3.0333    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -1.6204    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -2.7992   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -2.0807   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -1.2316   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    1.6159   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.0584   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    3.0320    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    2.7848    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    3.3995   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    1.3477    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    0.2651   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    1.9796   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    0.9823   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.5935   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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  6  2  0  0  0  0
  3  8  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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  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 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 32  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 15  1  0  0  0  0
 13 35  1  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
579157

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.14
13 0.06
15 0.45
2 0.14
3 -0.28
39 0.06
6 -0.28
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 9 10 hydrophobe
6 2 3 4 5 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>
2

>  <PUBCHEM_CONFORMER_ID>
0008D65500000009

>  <PUBCHEM_MMFF94_ENERGY>
26.35

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18130785633740108508
10608611 8 18334571352363189037
11471102 20 18342734109170201869
11615757 297 18131071558524496793
116883 192 17552634747160069421
12500047 106 17749663000894678855
12654215 9 18337944606671109884
12932764 1 18260831484181064667
13296908 3 18409168792501693847
14251717 144 18272360962624581980
14993402 34 18131348596773610700
15219456 202 18335420179602838953
15757776 16 18341043013352992604
16945 1 18059859497586951844
18175812 5 18187361038928270605
18186145 218 18262243226634732397
20201158 50 18338232674432954927
20279233 1 18113897144070255967
20606313 2 18342171159533298172
20645477 70 18343293739482928511
21524375 3 17981035641835158776
21639500 275 18201434847724832593
21730867 7 18411984688850936673
23402539 116 16588021299363640734
23419403 2 16541932155465295780
23557571 272 17530682104785818261
23559900 14 17968653796903579234
25 1 18340770437627906868
2748010 2 17839465836474073232
2838139 119 16299538096115502646
2871803 45 18263916812756798071
3060560 45 18130776846136846604
6049 1 18260832609578696645
77492 1 16845575318211777129
81228 2 17334492705397941769
81539 233 18334289885997154756

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.63
2.23
1.17
5.28
0.44
0.05
0.12
0.5
-1.24
-0.28
0.72
-0.3
0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.289

>  <PUBCHEM_SHAPE_VOLUME>
181.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 192-3-(4-hydroxyphenyl) methylpropenoate (79706)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.7984   -0.1297   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -0.0797   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    0.1627    1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.1033    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.0545    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.0255   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -1.1683    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.2334    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    0.0178    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.2134    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.1883   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.0351   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -0.1082   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    1.0402    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -0.6947    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    0.7940   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.9765   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -2.0916    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.1907    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -2.1729   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    2.1096   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -0.9328   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -0.2348   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    0.8529   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -1.0047   -0.6429 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 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  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  2  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
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79706

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 -0.15
12 0.08
13 0.28
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
25 0.45
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
0001375A00000001

>  <PUBCHEM_MMFF94_ENERGY>
25.3841

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18410009957894461672
11471102 20 18335138696099458244
12251169 10 9583516525172269329
12500047 106 16660364804989942571
14251717 144 18411698772815037310
14252887 29 10663829580769262996
14576447 43 18201715167418566286
14911166 2 18408328791688550734
14993402 34 18201720656423479366
15477762 27 18343021073515874494
17834072 33 18060415858759854469
18186145 218 18334861627368816449
190213 19 18131631201105180347
19422 9 17775007890328181681
200 152 18343580733408296009
20279233 1 17458064859081328387
20645477 56 16226046683085516949
20645477 70 18187921720949607539
21119208 17 18342455949907983911
21256008 61 18131349717712731864
212847 35 16008739200017803932
22485316 2 15554449578422606996
23402539 116 17418096481540106544
23402655 69 18335136475364061053
29717793 49 17489871522696421045
3060560 45 18408882941016904766
4047638 21 15647054858998703550
4072396 5 18114449116461776610
42 15 12247680487179905463
522135 26 18410851049434203639

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.42
1.08
0.94
7.22
0
-0.08
-0.17
2.98
-1.02
-0.04
0.64
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.11

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 191-2,6,10-trimethyl,14-ethylene-14-pentadecne (19775)
 OpenBabel03282619383D

 56 55  0  0  1  0  0  0  0  0999 V2000
   -1.1225   -2.2545   -0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3838   -1.1439   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.1233   -0.2339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2925   -0.0660   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    1.0814   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.6779    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    1.4752    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -0.9070   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -0.4291    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    0.7753   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -3.0629    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    2.8527    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    0.3747   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.2003    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -0.5636   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    0.7779    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817    1.6213   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -1.1772    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -2.9381   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -1.6154   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.6647   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    2.8673   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.3692    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.5562    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    1.6032   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.6641   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.0427    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.5148    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    2.2646    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.7732    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.5423   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.0405   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -1.3012    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.1848    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    1.4815   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -0.0498   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -2.4661    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -3.4467   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -3.9228    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    2.1875    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    3.6732    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    3.2834    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -0.2671   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -0.4716    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804    1.0168    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -1.3599   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    0.1126   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313    1.4334    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592   -0.1052    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    1.3091    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.3589   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954    2.2293   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    2.2459   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -1.8852    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253   -0.4043    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982   -1.7162   -0.0942 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 11  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  6  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 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 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  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 37  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 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
19775

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
35
36
410
519
9
44
2
473
38
378
612
251
103
588
204
209
30
185
174
626
206
600
608
248
188
622
4
434
546
218
20
337
610
64
320
572
482
280
120
240
61
118
29
169
437
1
553
53
86
599
134
359
349
585
322
245
12
232
87
279
117
228
426
18
176
182
24
298
15
351
141
225
567
55
385
8
477
67
570
163
215
271
144
355
393
189
325
219
11
190
97
514
498
611
107
5
252
158
292
275
284
512
58
465
94
48
10
145
591
386
108
319
164
543
250
269
151
238
413
297
113
184
256
135
43
195
148
270
104
352
296
98
26
17
412
165
129
335
187
31
22
487
78
92
123
205
375
377
50
19
263
499
537
85
45
65
453
316
72
346
6
159
457
27
25
362
192
220
233
318

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
1 18 hydrophobe
3 13 16 17 hydrophobe

>  <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>
00004D3F00000003

>  <PUBCHEM_MMFF94_ENERGY>
13.483

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18334575793554844668
10429389 143 14333404532609180522
10674148 151 18260547810851005538
11036077 3 18187364324452190539
11211813 89 18409448068929948356
11458722 120 18410294730831133652
12107183 9 18411138047744112442
12403260 363 18126563659846061327
12596602 18 15357987806391751229
12760667 363 18412819175960261254
13464513 79 11241969304444891953
14123256 10 9439401328538049354
14251732 17 18413110567388509511
14251752 14 18186801362072296444
14251758 9 18336255803939331068
14251764 18 18410856607021593150
14251764 30 13912593953284439465
14420673 8 18261111876826543122
14466204 15 18411700959074859729
14767858 380 9223226347564696674
14951699 99 18057032739102758480
15531645 54 18412826897556838438
20286276 3 17975419332377587658
20567600 254 18259696797366980229
20765182 114 17773887389681300702
20832881 197 18408322211819759064
21279426 13 18411418401797604006
21365058 27 14273742828199144032
21403212 168 18411696561144256635
21521721 280 11314319342784646212
21524375 3 18341054137745934111
21774942 28 16701190664246922025
23402539 116 17989202676925522621
2838139 119 17989203751026204953
335352 9 18411419531347648646
5207 217 9799688208148926220
532947 4 18342746178155651574
5385378 56 18339369548303408187
59755656 215 18339644443068195238
59755656 520 18411412943332534095
6138700 20 18411982438103600251
6328613 192 18338242686303103988
7226269 152 18273496779658591624

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
16.1
2.91
1
5.24
0.36
0.07
-0.67
-3.23
0.01
-0.35
-0.27
-0.08
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
670.398

>  <PUBCHEM_SHAPE_VOLUME>
239.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 190-2,6,10-Trimethyl tetradecane (85785)
 OpenBabel03282619383D

 53 52  0  0  1  0  0  0  0  0999 V2000
   -2.4361    1.0694   -0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8547    2.4811   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    2.5548    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    1.9012    0.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6265    1.8484   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.3010    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -1.1158    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.1081   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -2.1116   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    1.2081   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.4133    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    3.3414    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209   -2.3083    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -1.1299   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.8243    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -3.2695   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -2.6407   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    0.5143   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    2.9661   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    3.0910    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    2.1639    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    3.6186    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    1.4523    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    2.2948   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.8030   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    0.8797    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.2363    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.0714    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -1.5080    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.3630    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.4185   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -1.7909   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -3.0799   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    1.8211   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    0.2343   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    1.6790   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.7138   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.7276    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.3481    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    3.3584    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    3.9023    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    3.8730   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.8330   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -0.8333   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -3.7477    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -2.0859    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -3.0375    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -4.2497   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -3.4155   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -2.8757   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -2.9698    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -3.1291   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -2.9812   -1.1540 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 10  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  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  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  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  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 32  1  0  0  0  0
  9 33  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 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  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 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  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 45  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 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85785

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 17 hydrophobe
3 13 15 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00014F1900000001

>  <PUBCHEM_MMFF94_ENERGY>
13.3397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17832424580693779760
107951 10 17023756597994852657
11458722 379 18122064200087038102
12038231 1 17907860961311109006
13122387 1 18338237046757362346
13402501 40 18411424990114249822
1420 336 18410009948713949810
14251705 54 17615975842572690978
14251745 187 18270113488170128050
14251757 5 18264230087761032990
14916288 52 18412268354345481342
14931854 50 18049161068822922870
19930381 70 18051691336983775663
20397935 3 18266486285330540214
20621476 13 18340481184402197734
21141583 151 18268153067654299562
23559900 14 18340479054352094160
58250162 1 18048019784538437026
6433294 58 18411985784568835148
8809292 202 18410296895579196284
9709674 26 18266455584603737584

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.85
6.93
4.91
1.15
3.41
0.81
-0.13
1.03
1.8
1.2
-0.66
-0.49
0.28
1.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.062

>  <PUBCHEM_SHAPE_VOLUME>
226.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 189-2,6,10,14,18-pentamethyl-2,6,10,14,18-Eicosapentaene (5366013)
 OpenBabel03282619383D

 67 66  0  0  0  0  0  0  0  0999 V2000
    3.1929   -2.8190   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -2.3088    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -2.2141   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.7072   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -2.3192   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.9255    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -2.6923   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    0.3839    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.1380    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -0.9033    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -0.2445    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.6843    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.1599    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    2.3206    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.3091   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -3.0530    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    1.1918   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    1.2887   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.9518    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4715    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    2.6064    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    1.0772   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.9644   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    3.5663   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    2.0596   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -3.4061   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -3.5124   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.6514    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -3.3215    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.8452   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.1791   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -1.0690   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311   -2.1834   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -3.4397    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.4396    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    1.5004    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.4485    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.5992    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -1.0219    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    0.0984    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -0.7249   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    0.4703    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    3.1341    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    2.7054    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.2256   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -1.6000   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.3186   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -3.5870   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -3.7646    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -2.7452    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787    1.8959   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    0.5793   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.7652   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.1672    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    2.8268    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    3.4492   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    2.5782    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380    0.0821   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.1701    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    2.7774   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    1.5608   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    3.9445   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    3.2039   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    4.4164   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    2.2665   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    1.6319   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    3.0070   -2.1182 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
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  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
 11 12  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 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 19  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
 16 48  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 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  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
 23 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 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366013

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
143
76
58
32
82
111
397
28
9
141
211
107
15
40
81
266
262
165
228
14
87
181
176
267
103
131
349
49
350
17
182
191
196
320
56
233
130
92
168
327
356
89
70
172
364
227
30
147
216
222
179
330
220
371
163
261
338
351
212
125
188
269
174
271
149
275
231
242
369
6
11
170
44
379
85
235
153
282
67
372
200
109
62
134
158
77
264
16
37
292
42
178
368
29
279
215
283
104
192
202
119
166
309
95
352
123
343
195
55
265
99
394
296
194
60
65
113
106
226
374
363
94
302
307
217
205
139
335
355
224
52
354
35
39
323
299
273
298
257
326
207
118
97
53
333
360
25
84
177
171
259
290
142
313
272
12
148
193
300
13
382
68
124
173
61
88
24
23
138
391
218
301
110
120
305
247
377
221
73
236
38
304
244
66
151
5
128
325
160
164
252
239
245
36
54
90
51
154
276
96
308
146
71
186
156
246
206
237
210
64
213
254
201
286
284
132
10
175
291
225
105
83
310
312
332
288
20
133
318
187
33
294
203
248
280
255
63
169
375
180
316
189
116
314
114
389
8
229
4
86
293
344
366
278
50
209
155
328
112
18
348
240
214
161
260
393
157
263
319
353
199
311
268
121
127
295
241
219
190
297
185
347
167
144
376
45
277
315
386
150
208
340
198
41
140
322
378
365
303
258
57
250
388
256
162
115
31
129
345
93
69
234
184
359
346
19
274
287
337
1
91
251
126
285
232
223
331
384
289
204
249
78
230
270
101
367
243
152
383
108
135
22
362
336
75
306
339
387
48
357
100
390
98
334
329
370
122
197
7
159
381
358
59
183
342
21
46
361
47
324
145
395
72
80
238
281
26
43
341
137
392
102
317
253
321
136
117
373
396
74
385
3
27
380
34
79

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.14
10 -0.29
11 0.14
12 -0.29
13 0.14
14 0.14
15 0.14
16 0.14
17 0.14
18 -0.28
19 -0.29
2 0.14
20 -0.28
21 0.14
22 -0.29
23 0.14
24 0.14
25 0.14
3 0.14
34 0.15
37 0.15
4 0.14
40 0.15
5 -0.28
54 0.15
58 0.15
6 -0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E0FD00000002

>  <PUBCHEM_MMFF94_ENERGY>
22.9277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

>  <PUBCHEM_SHAPE_FINGERPRINT>
11112241 14 17845635062493257529
11595378 159 16660078901975808839
12100795 323 18192427700025536533
12422481 6 18269814541830655354
12596602 18 15141259753235382623
13402501 40 18409450254229499261
14251757 17 18337392643333520985
14251764 38 18338234968135446997
144659 178 18338811000354536936
15475509 84 17975130938488813986
15721738 202 17416942068004717807
16067690 210 17022625290444933957
17093844 170 18411698747446166936
17921350 177 18187910803427278864
20554085 129 17170375344488922373
20764821 26 18262250992294566597
21475661 188 18410291449502863770
238918 7 18340755005615077776
328310 1195 18272930496757826914
3459 110 18340205301578538071
445580 2 18411132502925521782
508706 21 18259981587541777535
550186 83 17822284661504159432
574716 61 17346586461799383703
57828716 16 14996290215519926865

>  <PUBCHEM_SHAPE_MULTIPOLES>
514.49
11.84
4.55
2.05
3.79
0.02
-0.56
-2.72
1.38
-0.61
-0.47
0.48
-0.42
3.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
975.231

>  <PUBCHEM_SHAPE_VOLUME>
315.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 188-2,5-dimethylheptane (16662)
 OpenBabel03282619383D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -1.4013   -0.1009    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0419    0.2058   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.4792    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -0.1196    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.7639   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -1.5924    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.3871    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -0.6581   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    0.5934   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.1822    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.0911   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    1.2918   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.5680    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -0.1915    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -0.6085    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    1.8208   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    0.5367   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -1.8111    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -1.9310   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -2.2034    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9238   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    1.8093    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.5893    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -0.5403   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -1.7253   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.1292   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.7346    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    1.3355   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.3941   -0.3604 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  6  1  0  0  0  0
  1 10  1  1  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
16662

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
6
12
2
3
7
10
8
9
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <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>
0000411600000001

>  <PUBCHEM_MMFF94_ENERGY>
7.8935

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16702016470124085641
12897270 3 18413393137571298434
12932741 1 18342745138804317474
12932764 1 18040429984140551323
14325111 11 18409163294975171033
14390081 3 18333726922800304201
15775835 57 18040433291523780168
177051 138 9943806694416994913
18186145 218 18341610361400709477
20201158 50 18060143098388052830
20279233 1 18202003239644293990
20645464 45 18410568504815438091
20645477 70 17561086869315635182
20651381 32 17560804320596872486
20653085 51 18129948884127719537
21293036 1 18343015597379772501
3248919 1 17775006790811415786

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
6.07
1.3
0.88
1.69
0.12
-0.12
-1.39
-0.73
0.02
0.05
-0.42
0.09
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
327.133

>  <PUBCHEM_SHAPE_VOLUME>
123.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 187-2,5-Dimethyl-4-hydroxy-3(2H)- furanone (19309)
 OpenBabel03282619383D

 17 17  0  0  1  0  0  0  0  0999 V2000
    0.0407    1.4669    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.7964   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.7604    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6481    0.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097   -0.7439    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    0.5919    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.7049   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    1.0660   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    1.2325   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.7400    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.9740   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.1162   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    0.4504   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.7823    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.4935   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9354   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.5725   -0.2340 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  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19309

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
17 0.45
2 -0.53
3 -0.57
4 0.34
5 0.49
6 -0.06
7 0.09
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
00004B6D00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.7485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9259956795936904944
16945 1 18339637944735196785
18185500 45 18410851032143532178
21040471 1 18411975841086691529
23552423 10 18334295379213061294
241688 4 16610267408632421803
2748010 2 18411700984591202550
29004967 10 17760933943903060993
5084963 1 17913479139189918305

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.7
1.87
0.67
0.21
0.58
-0.02
-0.84
-0.37
0.11
-0.07
-0.11
-0.07
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.216

>  <PUBCHEM_SHAPE_VOLUME>
98.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 186_CID_225415
 OpenBabel03282619383D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.6824    1.8580   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.5608   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -1.6825    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.8347    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.2898    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.0058    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    1.5256   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.1218    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.6269   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.3855    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.2294    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -0.3411   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.0690   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.7883    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.8999   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.7631    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    3.0008   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    1.4780    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.2228   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.0254   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -0.6938    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    0.0092    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -0.1687   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -0.9622    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.1564   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -2.9873    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -3.1884    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -3.2715   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    3.5028    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    3.4191   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.2426   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.9318    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    2.1839    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    2.0777    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -0.8484   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    0.4578   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.7905   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  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
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  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
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
225415

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.54
14 -0.15
15 -0.15
16 0.14
17 0.14
18 0.37
19 0.37
2 -0.84
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.63
4 0.42
5 -0.12
6 0.1
7 -0.12
8 0.18
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
0003708700000001

>  <PUBCHEM_MMFF94_ENERGY>
69.2279

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339909473232340882
10366900 7 17988633078399591729
10411042 1 17977668937732737539
10498660 4 18411134701901609893
10646746 165 18411138030849099172
10759866 29 18261391088175582266
11132069 177 18334861597573148645
11595378 159 17968362499120300488
11640471 11 17749395806304328077
12107183 9 17684637741504784922
12173636 292 18265613174519728557
12236239 1 17603584144648640875
12390115 104 18128549171719465313
12403259 415 18060423560105565104
12596602 18 16877948273628890008
12670546 56 18334001805577300114
12788726 201 16883317335200361962
13214271 11 18343017826483747127
13965767 371 17391354009405821309
14739800 52 18264752407513758080
14790565 3 17981611468697405713
15183329 4 18338528431025426606
15209294 21 18113615681625110254
15961568 22 18192992849630558476
19862831 5 13901899007812173919
200 152 15574988520223179787
20510252 161 18341615863512090433
20645477 56 18411424973218944335
20645477 70 16917078715550773902
21033648 29 17917139598514921464
2297311 6 18339655532431290158
23114952 82 17701829782098554838
23227448 37 18270113638204028108
23402539 116 18410007779845272678
23557571 272 18342185495833432391
23559900 14 18270966739516691806
3268164 11 18340198678411666823
3472631 163 18408041788767540909
350125 39 17832710076192207651
3545911 37 18410297986400552326
4028521 119 18343301444306246789
4340502 62 16371299814383698657
441001 317 18411417327786845296
474 4 17313393339612406988
5104073 3 18335984185780911211
5281201 14 17988933288350721228
7097593 13 17681813138486998746
7808743 9 18409167675488950264
9925002 15 17338710895895573263
9981440 41 18261110764187245531

>  <PUBCHEM_SHAPE_MULTIPOLES>
375.18
10.33
2.41
1.05
7.55
0.71
0.03
3.3
-0.45
-3.29
0.06
1.24
-0.09
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
795.227

>  <PUBCHEM_SHAPE_VOLUME>
210.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 185-2,5,8,11,14-pentaoxohexadecan-16-ol (90255)
 OpenBabel03282619383D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.4084    2.5208    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    1.5752   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.6514    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.1347    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.6655   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -3.2271    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.3747   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    2.9191   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    2.9158    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.9716    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    1.1009   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.3332   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.2823    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.6665    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -2.4909   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -3.2936    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -2.9359   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    3.3113   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.4098   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.5668   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.9652    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    3.9415    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    2.8671   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    1.9879    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.2779    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    1.1457    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.7272   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -0.7048   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.3827   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -0.0011    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.2750    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -2.4031    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -1.9293    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -2.5535   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -2.8851   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -4.3412    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -2.8758    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -2.8785   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -3.7016   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -3.2050   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -3.7476    2.2406 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  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  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  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 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
 15 16  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
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90255

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
17 0.28
2 -0.56
3 -0.56
4 -0.56
41 0.4
5 -0.56
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

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

>  <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>
0001608F00000001

>  <PUBCHEM_MMFF94_ENERGY>
32.1406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

>  <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 18338524143550831922
12539773 59 17702682062956621531
12596599 1 17702130090480321958
13122387 1 17545043701701898003
14251705 54 18409459076187511240
14251757 17 17898817272335566461
14251757 5 17404043430542844614
14916288 52 18050293570067877964
152267 14 18195240027573902486
19026451 147 18122881352007313795
19930381 70 18048887586880816715
4283 87 18341331196915742831
9795274 37 18041851597004455714

>  <PUBCHEM_SHAPE_MULTIPOLES>
314.64
7.23
5.76
1.13
1.71
0.3
0.02
3.24
-0.86
-0.91
0.13
0.55
1.06
-2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573.325

>  <PUBCHEM_SHAPE_VOLUME>
200.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 184-2,5,5-Trimethyl-1-hexen-3-yne (572126)
 OpenBabel03282619383D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.8153   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.4307    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -0.7308   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.7513    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.0142    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.0328    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -1.2581   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    1.2241    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.4487    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.9901   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.9758    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.7655   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.2266   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.7629   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2620    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.7865    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.7839    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.8438   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.8439    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -1.1179   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    1.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    2.1692    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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  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  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
572126

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.2
22 0.15
23 0.15
5 -0.2
6 -0.06
7 -0.07
8 0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 3 4 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>
0008BADE00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.9666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059849606113680539
12932741 1 17917712379173612199
12932764 1 18041001717560620773
14325111 11 18410573998263206345
14390081 3 18335420183771426565
170605 34 18266461082478575940
19973954 147 18343588434142570705
20279233 1 17275095124671032631
20715346 28 17704068486641194247
21524375 3 17905889532852512908
230 275 16056871455626965466
23552423 10 18408888429705306519
29004967 10 17418092117821451418
3248919 1 18131627868284470049
5084963 1 17703517614019777702
8030462 33 17749112192407614707

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
5.44
1.31
0.97
2.46
0.22
0.01
-0.09
0
0.21
-0.01
-0.81
-0.26
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
347.312

>  <PUBCHEM_SHAPE_VOLUME>
118.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 183-2,4-Mesitylene diamine (76547)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4342    1.1524   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    1.1515    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.1447   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.4474   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.4468   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.9475   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.9481   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.6453   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.6423    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.7213    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.7229    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    3.0619    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    3.0205   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.0641    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -1.4943    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.8023   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.4904   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -1.4964    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -1.4920   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -2.8038   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1466   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.6471    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    2.1457   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.6458    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  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
  9 13  1  0  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
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76547

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.14
11 0.14
12 0.15
2 -0.9
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.14
4 0.1
5 0.1
6 -0.14
7 -0.14
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 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>
00012B0300000001

>  <PUBCHEM_MMFF94_ENERGY>
55.7558

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265052620730667141
12423570 1 12389864979823570850
12524768 44 18341618057602127023
16945 1 18410575084663189348
18185500 45 18410856594004867679
193761 8 18410856559639900004
20871998 184 18129095636923610326
21040471 1 18410573967977019108
21501502 16 18410856563940226503
2334 1 18410575119023057634
23552423 10 18261115175086671446
241688 4 18410012104644964843
2748010 2 18411698789852325854
66348 1 18411700971685045668

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.19
2.61
0.6
0
0.84
0
-1.06
0
0
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.418

>  <PUBCHEM_SHAPE_VOLUME>
126.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 182-2,4-Di-tert-butylphenol (7311)
 OpenBabel03282619383D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.3959   -1.9893    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.8640    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    0.4144   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.0064    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -0.2351    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    0.5838   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    2.3742   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.6003   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.6831    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.0196    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.0324   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.9596   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -1.3962    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -1.6050    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -2.1954    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    1.6528   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    2.9991   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    2.6555   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    2.6654    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.6790   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.3383   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.3845   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.4009    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.8392    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.3166    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    0.4650    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -1.1001    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.2508    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.1131   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    0.4520   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.2283   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    2.3657   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.3678    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    2.3586   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -2.2464    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -3.2793    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.9551    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  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  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  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  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  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
  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 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
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7311

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 0.08
14 -0.15
15 -0.15
16 0.15
2 0.14
3 0.14
35 0.15
36 0.15
37 0.45
4 -0.14
5 -0.14
6 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
00001C8F00000001

>  <PUBCHEM_MMFF94_ENERGY>
62.9606

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335139744087536629
10967382 1 18410855455838514720
10980938 120 18411139108469243482
11543360 7 15697713817434055745
12251169 10 18260819449529694792
12491281 212 18408610283222638409
12654215 9 18190174598862829012
12932764 1 18059858342024516837
13140716 1 18122344841671470385
13380535 21 18337124443784619898
13380535 76 18338507629454482186
13583140 156 17023452161880429577
13618510 140 18407759252596141773
13705890 14 15410897383466201316
13897977 150 18410855507557437911
14144814 61 18410572890003551009
14289901 80 15502378971158080877
14897335 6 18340757221602132350
15219456 202 18260272906520006139
15309172 13 18409736187756803195
15775835 57 18202004317802339665
16945 1 18410575123323065829
17844478 74 18115041752817833825
18186145 218 18131638876074705105
20233049 118 18333454257392621452
20510252 161 17909272725366012690
20645477 70 18339636725407778663
20671657 1 18410575080785044414
20715346 28 17894916217717340975
21501502 16 18337953359914555917
21524375 3 18340763844452232754
21639500 275 18338502106316197093
22854114 111 18412547583012046273
230 275 18413668023973322568
2334 1 17762055844995170021
23402539 116 18198603592551148165
23493267 7 17676216757550644784
23557571 272 17344334811972404702
23559900 14 18199202831728050852
25 1 18410022030530644054
2748010 2 18193271897264119612
276578 36 18341061764942940666
305870 269 18337101272435655426
3248919 1 18040996220028901057
53812653 166 18342178894842984968
63268167 104 18340771446660151057
6333272 397 18338514278084799553
7364860 26 18200872868687201654
74978 22 18338517568298669660
7832392 63 18053099528158625625
8030462 33 18413388718028942981
81228 2 17691969683901339835

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.88
2.22
1.04
1.42
0.25
-0.01
-1.88
0.02
-0.63
0.01
0.08
-0.13
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.005

>  <PUBCHEM_SHAPE_VOLUME>
177.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 181-2,4-Dimethylstyrene (16694)
 OpenBabel03282619383D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.2678    0.9543    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.3011    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.0889   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    1.0604   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -1.4505    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -1.3443    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    2.2071    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.0241   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4452    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -0.6159   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    2.0366   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -2.4373    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -2.2472    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    2.2405   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    2.2739    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    3.1031    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.8708   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1639    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.8741   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -0.4031    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -0.7158   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.6603   -1.6784 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  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 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
  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
  9 10  2  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>
16694

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.3
11 0.15
12 0.15
13 0.15
2 0.03
20 0.15
21 0.15
22 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 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>
0000413600000001

>  <PUBCHEM_MMFF94_ENERGY>
29.2204

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408890602879793300
12032990 46 18338244867597584683
12423570 1 11257626491436395033
12897270 3 18410573985199040943
14128692 85 17987793163158811847
14993402 34 18201997776409009607
15310529 11 14548746075289448842
16945 1 18409454699652616946
193761 8 17905890279664580306
20201158 50 18334292080541086347
21040471 1 18049443948021492080
21293036 1 18335420217946405926
21501502 16 18193556662380912218
23402539 116 18341321254261670534
23402655 69 18266160774560805485
23552423 10 18117563916143031274
2748010 2 18194686955991838942
29004967 10 18335707169159347843
5084963 1 18202286896390304298
528886 8 18411133654034896507
68250623 7 18123191195121084554

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.13
1.77
0.69
0.44
0.7
-0.02
-0.7
-0.7
-0.38
0.08
-0.15
-0.04
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.88

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 180-2,4-dimethylhexane (11511)
 OpenBabel03282619383D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.7027    0.3567   -0.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1267   -0.4393    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.5824    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.3449    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    1.8113   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.2376   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.7956    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.0492    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.1108   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.0084    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -1.4578    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -1.2097    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.8490    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.9192   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    1.9231   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.2547    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    2.4319   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -2.2015   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -0.6121   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -1.4219   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.6459    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.4379    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.3116   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -1.6104    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.6197   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.9763    0.1808 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  9  1  6  0  0  0
  2  3  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  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
  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11511

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <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>
00002CF700000002

>  <PUBCHEM_MMFF94_ENERGY>
15.2313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.554

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18059865007708109488
16714656 1 18336549291807667385
18185500 45 18339363070954291563
23552423 10 18265336294503727607
24536 1 17898571135848794697
29004967 10 18260552268167072384
369184 2 17275102833926364955

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.73
1.53
0.88
1.26
0.4
-0.05
-1.02
0.1
-0.09
-0.28
-0.3
-0.11
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
290.379

>  <PUBCHEM_SHAPE_VOLUME>
110.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 179-2,4-dimethylbenzaldehyde (61814)
 OpenBabel03282619383D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.0624   -1.0233   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    1.0599    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.2068   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -0.1265    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.0197   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.3932    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -1.3531    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    2.3872   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.2503   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.1136    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    1.9419   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -2.3550    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.2884    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    3.2026   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.4219   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    2.5923    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.5703   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.1721    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -1.1831   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.7774    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  2  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
  3  6  1  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 11  1  0  0  0  0
  6  7  2  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
  8 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
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61814

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.42
11 0.15
12 0.15
13 0.15
2 -0.14
20 0.06
3 -0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F17600000001

>  <PUBCHEM_MMFF94_ENERGY>
26.7009

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340195358306845346
11206711 2 18336268946539341732
12032990 46 18338243755211617490
12423570 1 10206832007932256360
12897270 3 18410572859880653670
14128692 85 18129096891333362575
16945 1 18409172108042431554
18185500 45 18340205288350471631
193761 8 17905890271048323898
21040471 1 17905890627546284320
21501502 16 18120937205106050578
23402655 69 18194946480161223381
23552423 10 18044664092035128370
241688 4 18411418435951802441
2748010 2 18050291667402653526
29004967 10 18335988639777761667
5084963 1 18201722834072027818
528886 8 18411695478685741755
68250623 7 18048599218302026746

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.86
1.89
0.62
0.71
0.85
0.01
-0.99
-0.22
-0.65
-0.01
0
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.644

>  <PUBCHEM_SHAPE_VOLUME>
115.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 178-2,4-Dimethylaniline, N, N-di(trifluoroacetyl)- (85902818)
 OpenBabel03282619383D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.2399    1.4642    0.7326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.5891   -1.1499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.7054   -0.7394 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -1.4638   -0.7333 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.7052    0.7394 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.5887    1.1493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.9079    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.9083   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.0002    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.1972    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.1971   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.1971   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -1.1970    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    1.1487    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.1491   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -2.4771    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    2.4769   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.4679   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -1.4678    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    2.1380   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -2.1378    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.0002    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -2.6919    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.3115   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -2.4303   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    2.6936   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.3105    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    2.4290    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85902818

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.12
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.57
18 0.14
19 0.14
2 -0.34
20 1.08
21 1.08
22 0.15
23 0.15
24 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.57
9 -0.24

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 8 acceptor
6 10 11 12 13 14 15 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>
051EC5E200000001

>  <PUBCHEM_MMFF94_ENERGY>
71.1813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18057871477157767815
10608611 8 18408884040496831748
10616163 171 18411985797200821734
10756046 5 18409729543537328900
10759866 29 18409175437106335788
10967382 1 18123189000666849542
11578080 2 17416665016274447217
12403814 3 18260834804217431193
12553582 1 17909822472669743326
12788726 201 17560534892935622873
13140716 1 18341052926111170746
13224815 77 18409448128669126232
13296908 3 18410011031377998098
13583140 156 17605280575268484049
14223421 5 18336550516279535122
14289901 80 18336264638998126674
14787075 74 17539130962249747962
15375462 189 18199476634763983882
15375462 6 18337109085318750932
15420108 30 15178401938985052616
15442244 35 18337951169723847490
15490181 8 17913784816180773760
16945 1 18334012791639120519
17492 89 18409728461201172466
18186145 218 18341898446411125652
200 152 18271517675887170078
20510252 161 18341053011720437682
21267235 1 18411709802586569422
21501502 16 18411982464020941070
21524375 3 18125152745693268973
221490 88 18335991930350672202
2334 1 18413107294660268550
23366157 5 18040435495522471918
23463225 33 18411982429972588518
23558518 356 18187090563167697522
23559900 14 18342166723238075010
2748010 2 18343584036206420212
312423 11 18410300215636583814
335352 9 18122343480541072086
350125 39 18410298012497403528
352729 6 18129666283626724102
5104073 3 18411417315466264802
58051976 100 18410016520282704230
69090 78 18337107861216310673
7097593 13 18189893115750351698
74978 22 18336546010943146666
7832392 63 18337107861538057428
90525 40 18202001014883026486
9709674 26 18411139125976582606

>  <PUBCHEM_SHAPE_MULTIPOLES>
371.81
7.08
2.94
0.93
3.55
0
0
0
0
0.36
0
-0.5
0
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
798.899

>  <PUBCHEM_SHAPE_VOLUME>
204.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 177-2,4-Dimethyl-1,3-dioxane (13009)
 OpenBabel03282619383D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.0592   -1.0190    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.9539    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.2887   -0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1534    1.1309    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.7850   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.3513   -0.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4487   -1.0321    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -1.1787    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.2593   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.7340   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    1.0783    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.7507    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.9624   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.2828   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -2.0486   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.5187   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -1.1321    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -2.1937   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -1.2638    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.7120   -0.1333 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  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  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  6  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
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13009

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
6
7
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
5 0.28
6 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
000032D100000001

>  <PUBCHEM_MMFF94_ENERGY>
10.8375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.258

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340753893345194202
16714656 1 18123193402855327732
18185500 45 18336547131497152714
21040471 1 17690564087307956484
23552423 10 18260271828330331438
23552449 1 18267862787830984844
241688 4 18409166588809126320
29004967 10 18191586556502769859

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.83
1.74
0.65
0.09
0.56
0.02
-1.46
-0.2
-0.05
-0.05
-0.01
0
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
292.01

>  <PUBCHEM_SHAPE_VOLUME>
93.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 176-2,4-Dihydroxy-2,5-dimethyl-3 (2h)- furan-3-one (538757)
 OpenBabel03282619383D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.0856    1.4055   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    0.4619   -1.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -1.6068    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -1.9964   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.4269   -0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4076   -0.8865    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.6934   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.6370    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    0.6160    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    1.5230   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.6026    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.1321    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.5539    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.9181    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    2.1884    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.1387   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.1309   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.1814    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
538757

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.14
17 0.4
18 0.45
2 -0.68
3 -0.53
4 -0.57
5 0.62
6 0.49
7 -0.06
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
5 1 5 6 7 8 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>
0008388500000002

>  <PUBCHEM_MMFF94_ENERGY>
10.4306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.485

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12283014353836739073
13024252 1 14998223263212230072
16945 1 18410012109293366172
21040471 1 18411422829677011112
23552423 10 18189619504821264870
2748010 2 18408606950285844671
29004967 10 17976272235161582083
369184 2 16516512451669617048
5084963 1 18058151839621683139

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.76
1.79
0.86
0.64
0.65
0
-0.74
-0.15
0.45
-0.06
-0.52
-0.19
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
377.73

>  <PUBCHEM_SHAPE_VOLUME>
105

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 175-2,4-Difluorophenol (123051)
 OpenBabel03282619383D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.6522    1.7820   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.8444    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -0.5363   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    0.7979    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.1122    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -2.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    2.1508    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -2.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  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  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123051

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.15
11 0.15
12 0.15
13 0.45
2 -0.19
3 -0.53
4 0.08
5 0.19
6 -0.15
7 -0.15
8 -0.15
9 0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
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>
3

>  <PUBCHEM_CONFORMER_ID>
0001E0AB00000001

>  <PUBCHEM_MMFF94_ENERGY>
15.3886

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339364179187781238
16945 1 18338516442742957446
18185500 45 18122904493084674774
21040471 1 18194683661667559200
23402655 69 18268130004255005157
23552423 10 18189059707173729462
2748010 2 18339081458565111814
29004967 10 18262524804727757051
5084963 1 18202005455694243170

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.8
2.77
1.67
0.58
0.48
0.08
0
0.14
0
-0.41
0
0.01
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
347.932

>  <PUBCHEM_SHAPE_VOLUME>
93.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 174-2,4-Deimethyl-1,3-Cyclopentanedione (580975)
 OpenBabel03282619383D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.8080    1.3534   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -0.5300    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -0.9467   -0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5706    0.9431   -0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3228   -1.5411   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    0.5527   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.3920   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.2697    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    1.8303    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -1.3023   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.4084   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.8845   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -2.3614    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.8992    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.8033    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -2.3506    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    2.7680    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.3409    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    2.0737    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  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 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  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 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>
580975

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.57
3 0.06
4 0.12
5 0.06
6 0.45
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 anion
5 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>
8

>  <PUBCHEM_CONFORMER_ID>
0008DD6F00000002

>  <PUBCHEM_MMFF94_ENERGY>
10.9419

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8051010591375632711
137420 1 11723019295049765951
16945 1 18114751408195547751
18185500 45 15598638577138856807
21040471 1 18118966884247343964
21922407 69 15647878457231815388
241688 4 16538203209050830506
24536 1 17678443380165697061
2748010 2 18339355370141460964
29004967 10 18272377446920099250

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.32
1.87
0.92
0.08
0.35
0.19
-0.35
0.52
0.18
-0.04
-0.22
0.09
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.392

>  <PUBCHEM_SHAPE_VOLUME>
104.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 173-2,4-bis(1-phenylethyl) phenol (102877)
 OpenBabel03282619383D

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.8187   -2.8022    1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.6104   -0.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146   -1.4551   -0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3514   -1.4046   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -1.8163   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -1.0751   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.8601   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.0757   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -2.4655    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.8671    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.7908   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.7896   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -3.1966    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    1.1870    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.7908   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    0.1711    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.9678   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    2.5248    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    3.1285   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    1.4612    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    2.2579   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    3.4954    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    2.5045    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -0.9984   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -2.1325    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.2607   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -3.4425    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.2001   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.5187   -2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.8433   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -1.2574   -2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.5498   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -2.8605   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -4.0257    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.4369    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.5427   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.6317    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.8199   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    2.8104    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    3.8842   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.6535    2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    3.0714   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -3.5588    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    4.5368    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    3.5092    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 43  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  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
 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
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102877

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.53
10 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
3 0.29
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
43 0.45
44 0.15
45 0.15
5 -0.14
6 -0.15
7 -0.14
8 -0.14
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 11 hydrophobe
1 12 hydrophobe
6 4 5 6 9 10 13 rings
6 7 14 15 18 19 22 rings
6 8 16 17 20 21 23 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>
3

>  <PUBCHEM_CONFORMER_ID>
000191DD00000011

>  <PUBCHEM_MMFF94_ENERGY>
73.1459

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18193280908660219867
10165383 225 17898323612467142477
10366900 7 17896625945513844827
10764073 3 17700388314619116114
11221954 11 18198913693437446100
12156800 1 10822249792758224281
12160290 23 17390799121232972210
128993 33 18340219552095331621
13122387 1 16682889056599879169
13140716 1 18338233769681342017
13583140 156 18188495645282461251
13965767 371 17049918197140430387
14123250 116 18201726214375073409
14466204 15 18339069480692666296
14713325 29 17035330349673751420
14787075 74 17762330719224780343
14955137 171 18122071896553174115
15238133 3 17612325047456815055
17980427 23 17772441582976305146
18981168 100 18333730242984058331
192875 21 17977923997974158804
20465049 17 18124063176787935837
20510252 161 17542222805995002426
20567600 299 17621305845843844057
20587220 17 11074222892990104370
20600515 1 17629467597712620234
20715895 44 17827044554946450143
21041028 32 17397826778460751019
2132832 1 17981848009224611911
21524375 3 18054501676119266086
21665062 11 17977388226800535867
21864079 5 18130230346325075369
22749437 52 18267011937398091805
23557571 272 17616266109553542278
23558518 356 18267868461240034029
350125 39 18336273421911231067
35225 105 16444762772347576705
392239 28 18191603049684128467
474 4 18336541737113077119
5048184 11 18339370759157521037
5252454 2 18335997375910443261
526903 126 18196930196194036035
5895379 119 17702657744413701226
5939293 188 18124878962612432893
7226269 152 18265908964881029614
7832392 63 18341896234038790190
81228 2 17757570911422593419
9981440 41 18050267456614166362

>  <PUBCHEM_SHAPE_MULTIPOLES>
467.46
6.61
4.62
1.69
2.55
0.38
0.38
4.42
-0.47
-1.54
-1.32
-0.05
-0.27
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1016.663

>  <PUBCHEM_SHAPE_VOLUME>
254.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 171-2,4a,5,8a-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (565569)
 OpenBabel03282619383D

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.1965    0.4989    1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.8332    0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5987   -0.6207    0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6361    0.7957    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0797   -1.5143   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.1460   -0.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4219    1.6190   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -1.5488   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.5561   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6447    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -1.3174    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    1.7687   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    0.5232   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.2181   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.7620    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.8059    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -1.1780   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.5477   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2563   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    1.1221   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    2.6199   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.0293    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -2.1765   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    1.2020    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6672    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    1.7165    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -2.3753    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -1.2972    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.8491    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    2.0537   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    2.5853   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    0.5190   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.8170   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    0.7826   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -0.6744    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.6642   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.6518   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -1.9183    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.3094    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  1  0  0  0
  2  7  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 11  1  1  0  0  0
  4  2  1  1  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  4  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  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 13  2  0  0  0  0
  9 15  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 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
 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
M  END
>  <PUBCHEM_COMPOUND_CID>
565569

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 -0.29
15 0.14
3 0.14
32 0.15
39 0.4
4 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 6 8 rings
6 2 3 7 9 12 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>
0008A14100000003

>  <PUBCHEM_MMFF94_ENERGY>
47.0446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.344

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18041272287799970311
10863032 1 18040992895608130606
11315181 36 18269845225441384454
11578080 2 14834687212292029555
12138202 97 18188484666760425543
12423570 1 11702256061499274728
12491281 212 17701831977080109001
12524768 44 17976254965282668437
12716758 59 18263358097218676159
13024252 1 15792030990005949516
13299463 15 18340212894769097724
141345 1 13752755512644569859
144361 1 18336273353128112844
14761567 1 18127127463912268894
14817 1 11639197085514011425
15219456 202 18272926163446899144
15775835 57 17968942959391461412
15881359 60 18127952303781033550
16945 1 18335975411373415965
17844478 74 18410019870225456079
18534176 82 17823154430772177350
20201158 50 18342458110303057102
20645476 183 16950281814756575367
21061003 4 17846221093621714409
21501502 16 18264769857037063446
22344851 341 18190451667329785531
22802520 49 18409728426550432775
23402539 116 17967531293861985862
23419403 2 17987785427569310129
23493267 7 18113902636927395178
23559900 14 18266734693934540118
2748010 2 18272359910399733804
3286 77 17774728678688680579
353137 74 18191588536514601645
5084963 1 18335989679223046780
528886 8 18060138687340361195
77492 1 16370996399864583432

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.18
2.01
1.42
1.64
0.02
0.55
-0.73
-1.09
-0.96
-0.05
0.17
0.21
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.064

>  <PUBCHEM_SHAPE_VOLUME>
173.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 170-2,4,7-Trinitrofluorenone (8521)
 OpenBabel03282619383D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.3518   -3.1130   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    3.4457    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.9952    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332   -2.1194    0.0036 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5058   -0.0001    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    0.7301    0.0023 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4644   -1.4454    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.6245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.9014    0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0093   -0.2764    0.0012 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5917    0.2566   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    0.3500   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -1.0984   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -0.9453   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -1.9043   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    1.2355   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -1.5216   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.4470   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.1955   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -0.5309   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    0.8330   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.0866   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    1.2207   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -2.5816    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.5090   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -2.2171    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    1.5823   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    2.0866   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  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 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  6   2  -1   4  -1   6  -1   8   1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
8521

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.91
13 0.09
14 0.09
15 0.4
16 0.13
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 0.13
21 -0.15
22 0.13
23 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 0.91
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <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_CONFORMER_ID>
0000214900000001

>  <PUBCHEM_MMFF94_ENERGY>
120.3144

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.39

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338517555361293031
10616163 171 18338798901198483727
10906281 52 18265354904602282859
10967382 1 18266740357993869351
1100329 8 18265052624857030283
11680986 33 17977103788464955713
12107183 9 17541934292015085786
12166972 35 17749111122781306717
12236239 1 17822007618912124586
12390115 104 18128269912650389160
12403259 226 18413101762700674192
12403259 415 18202272602998067584
12403260 363 18408603647893915252
12788726 201 18335417946077505384
12838862 33 18338778092150805165
13140716 1 18265619955761476795
13288520 33 18411983554831975014
13583140 156 14189573010164524837
138480 1 15384154632038007877
13862211 1 18410852191737697031
14178342 30 18121486965114601544
14787075 74 18187928434093903547
14790565 3 18411145752863323809
15196674 1 18410574010931875876
16087824 20 18266177237545756933
16945 1 18266740169210526119
17492 89 18266176132852795618
19591789 44 18411417332050092579
200 152 18202282519744958419
20028762 73 18058448892873194799
20510252 161 18343021060567792760
21236236 1 18340769243331664408
21267235 1 18410301327753460491
21421861 104 18044094545275730771
221490 88 17975136749526401947
2297311 6 18342186557185986452
2334 1 18266459991255858123
23366157 5 17754464456409763338
23402539 116 18271520978907080791
23557571 272 18272938180601889116
23558518 356 18117569430959790425
23559900 14 18338792424440880344
23566358 2 18197216940847907431
2748010 2 18339077219564129349
283562 15 18410856534049457657
335352 9 18410574010984636847
34934 24 18410569545015447967
350125 39 18410857663731799448
474229 33 18411418418840745054
5104073 3 18270112410539324600
5486654 2 18410015459041043495
59755656 215 18337673018556354903
9709674 26 18340212903760342078

>  <PUBCHEM_SHAPE_MULTIPOLES>
417.3
9.84
2.97
0.57
3.53
1.37
0
-2.57
0.01
-1.45
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
946.97

>  <PUBCHEM_SHAPE_VOLUME>
219.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 169-2,4,6-tris(1-phenylethyl) phenol (86688)
 OpenBabel03282619383D

 61 64  0  0  1  0  0  0  0  0999 V2000
    0.9640   -2.7484   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -0.8822    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -1.0139   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    0.8420    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -1.4479    1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5730   -1.7214   -1.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6748    2.1820    1.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5681   -1.5572   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.3357    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.2042    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -1.0552    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -2.1483   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    3.2393    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.1848    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.9623   -2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.9877    2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.2267   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -2.0010   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -3.2882    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -1.3735   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    3.9445    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    3.5229    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    0.5842   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.6434   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.6766    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -1.7620   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    4.9332   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    4.5116   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551   -0.3508   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -2.9135    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    5.2166   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.5431    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -2.6639   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    2.5493    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.8887    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.6320   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.4485    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.7906    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -0.1407    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -0.8535   -3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.5065   -3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.0512   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    1.5321    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    2.9427    3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    1.3215    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.9897    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -3.0080    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -3.8865    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -0.4637   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.7331    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    2.9886    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -2.7820   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    1.5920   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   -2.3711   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -4.5728    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -1.1659   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    5.4816   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    4.7307   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -0.0720   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -3.2151    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    5.9857   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 52  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  6  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  6  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  1  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  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
 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 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  2  0  0  0  0
 18 47  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 20 26  2  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 21 50  1  0  0  0  0
 22 28  2  0  0  0  0
 22 51  1  0  0  0  0
 23 29  2  0  0  0  0
 23 53  1  0  0  0  0
 24 29  1  0  0  0  0
 24 54  1  0  0  0  0
 25 30  2  0  0  0  0
 25 55  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86688

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.53
10 -0.15
11 -0.14
12 -0.14
13 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.14
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 -0.15
3 -0.14
30 -0.15
31 -0.15
35 0.15
36 0.15
4 -0.14
46 0.15
47 0.15
48 0.15
49 0.15
5 0.29
50 0.15
51 0.15
52 0.45
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.29
60 0.15
61 0.15
7 0.29
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 14 hydrophobe
1 15 hydrophobe
1 16 hydrophobe
6 11 17 18 23 24 29 rings
6 12 19 20 25 26 30 rings
6 13 21 22 27 28 31 rings
6 2 3 4 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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>
000152A000000001

>  <PUBCHEM_MMFF94_ENERGY>
107.0588

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17327120595887161672
10190108 129 18199211558147165123
10764073 3 13539979323765268482
11045515 52 18410575131928824700
11049842 53 16899044864860523673
11421498 54 18334010592711467106
11763715 3 18190484768837914854
11991303 11 18051978021976544031
12156800 1 17771663167578192845
12160290 23 17986088743762330387
12633046 712 17825355662000245839
12717326 69 11959179717505061805
12788726 201 18261668194944024435
14022347 108 18340193211140371362
14251757 5 18337102380974970327
14294032 229 18196099837076785064
14955137 171 17986960845794754347
151778 21 17254824799280186129
15198563 99 18410581668864269157
15276724 80 18343589555418925572
15444296 121 18338251422672357203
15664445 248 18120649399632642352
1813 80 18200020888582535522
18785283 64 17614835640619950971
20101258 96 18409459102052247809
20642791 239 18118127097881956480
20721686 124 16747893305515812837
20739085 24 18199470046400397851
21120745 212 18271541848042668664
21365058 113 18265901439602389919
21641784 216 18339094743167867172
22182313 1 17488438842313836050
22907989 373 18270110202393747604
23559900 14 18119520192944223783
24771750 20 17253440509349944876
255183 451 18126284388203937039
26353 1 17984395667923571636
3388396 114 18046930413819493068
469060 322 18410866455244466201
46939830 39 18333734637453553637
5081480 168 18196922482485786893
513202 73 18269571454381092427
59444896 2 17551844507801309273
6608658 132 18190485864360719084

>  <PUBCHEM_SHAPE_MULTIPOLES>
632.1
10.21
6.72
1.97
8.94
10.78
0.54
-11.6
-2.91
-7.63
-1.44
0.4
0.27
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1383.092

>  <PUBCHEM_SHAPE_VOLUME>
342.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 168-2,4,6-Tri-O-galloyl-D-glucose (194754)
 OpenBabel03282619383D

 69 71  0  0  1  0  0  0  0  0999 V2000
   -0.4308    2.0090   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.1378    1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    5.5483    0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    1.3283    0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.7119    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    2.4500    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.1172   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    0.6000   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    3.0466   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -2.6574   -3.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.4899    1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -3.9115   -1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -4.3675   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -2.6675    3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -4.7965    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -1.7513   -0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.9096    3.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322   -2.5478    1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    3.3835   -0.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1874    3.4995    0.5068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3305    4.1466    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3445    2.6826   -0.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6835    3.9428   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138    3.1353    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    1.5096   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    0.0824   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    0.3859   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    2.3862   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.9786    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.5459   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -0.6307   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    1.0876    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -1.9722   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -1.8874   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -1.1908    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -2.0486   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -2.6006   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.6893    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    0.2645   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -3.3310   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -2.4732    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -3.5433    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.9567    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.5319    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -1.3549    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    3.8222   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    4.5595    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    3.8640    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    2.7876   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    4.7583    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9409   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    3.2708    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    4.1535    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    6.0189    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.0172    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.1467   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.3678    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -1.8844   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    1.3254    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5711   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -2.0631   -4.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.8451    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -4.1745   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -4.0319   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -1.8161    3.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -4.7507    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.3153   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.2195    3.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -2.6547    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 52  1  0  0  0  0
  3 21  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 33  1  0  0  0  0
 10 61  1  0  0  0  0
 11 34  1  0  0  0  0
 11 62  1  0  0  0  0
 12 37  1  0  0  0  0
 12 63  1  0  0  0  0
 13 40  1  0  0  0  0
 13 64  1  0  0  0  0
 14 41  1  0  0  0  0
 14 65  1  0  0  0  0
 15 42  1  0  0  0  0
 15 66  1  0  0  0  0
 16 43  1  0  0  0  0
 16 67  1  0  0  0  0
 17 44  1  0  0  0  0
 17 68  1  0  0  0  0
 18 45  1  0  0  0  0
 18 69  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  6  0  0  0
 20 22  1  0  0  0  0
 20 47  1  6  0  0  0
 21 23  1  0  0  0  0
 21 48  1  1  0  0  0
 22 24  1  0  0  0  0
 22 49  1  6  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 34  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 37  1  0  0  0  0
 34 37  2  0  0  0  0
 35 41  1  0  0  0  0
 35 57  1  0  0  0  0
 36 40  2  0  0  0  0
 36 58  1  0  0  0  0
 38 44  1  0  0  0  0
 38 59  1  0  0  0  0
 39 43  2  0  0  0  0
 39 60  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
194754

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
63
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 -0.53
15 -0.53
16 -0.53
17 -0.53
18 -0.53
19 0.28
2 -0.68
20 0.28
21 0.28
22 0.34
23 0.28
24 0.45
25 0.63
26 0.09
27 0.63
28 0.63
29 0.09
3 -0.68
30 -0.15
31 -0.15
32 0.09
33 0.08
34 0.08
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 -0.15
4 -0.43
40 0.08
41 0.08
42 0.08
43 0.08
44 0.08
45 0.08
5 -0.43
52 0.4
53 0.06
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.45
62 0.45
63 0.45
64 0.45
65 0.45
66 0.45
67 0.45
68 0.45
69 0.45
7 -0.57
8 -0.57
9 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 16 donor
1 17 donor
1 18 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 26 30 31 33 34 37 rings
6 29 35 36 40 41 42 rings
6 32 38 39 43 44 45 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
45

>  <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>
1001

>  <PUBCHEM_CONFORMER_ID>
0002F8C200000001

>  <PUBCHEM_MMFF94_ENERGY>
117.5437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
101.544

>  <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17112386945919780970
11513181 2 18198911494635568262
12422481 6 18200613482590215923
12633257 1 18262512585424688528
13947930 73 17970376809271144529
16112460 7 17696767562219577841
19319366 153 17541383874866379020
20764821 26 18268729258522578005
21033648 29 17559933486487889938
42626532 9 17834993817330208798
463206 1 18408322168232575232

>  <PUBCHEM_SHAPE_MULTIPOLES>
820.43
10.16
6.93
2.62
6.55
2.65
-0.29
-2.15
4.42
-4.37
0.68
0.52
-2.36
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1776.278

>  <PUBCHEM_SHAPE_VOLUME>
444

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_167-2,4,6-Octatrien-1-ol(21501486)
 OpenBabel03282619383D

 41 40  0  0  0  0  0  0  0  0999 V2000
    3.4455   -0.9689    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.3712   -0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    1.1068    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.1889    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.0311   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.1730   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.0806    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -2.1695    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    1.6210    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -0.0555   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -3.3312    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    2.8785    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    0.0110    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.1144   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.0204    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.3449   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -0.1115    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.3168    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -1.0664   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.6880   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.2951   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.2355    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -2.3675    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -2.0972    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.7822    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.7494    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.2169   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.1807    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -3.4129   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -4.2724    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    3.7329    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    2.7693   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    3.1020    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    0.1746    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    0.1415    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -0.4307   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.4859   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -1.2740   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854   -0.9274    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146   -0.2814   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7254    1.0096    0.6820 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  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  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
  9 26  1  0  0  0  0
 10 13  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
 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 14  1  0  0  0  0
 13 34  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 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 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21501486

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
13 -0.15
14 -0.14
15 -0.29
16 0.14
17 0.42
2 -0.56
22 0.15
27 0.15
3 -0.68
34 0.15
35 0.15
4 0.7
41 0.4
5 -0.28
6 0.14
7 -0.15
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
0148162E00000001

>  <PUBCHEM_MMFF94_ENERGY>
24.8655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.484

>  <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17845648137117583181
10912923 1 18060695100765125191
12107183 9 17765720126693211521
12403259 415 18040429958787414341
12596602 18 18412831291936279755
12616971 3 18131060507563426239
12788726 201 17418104187038211265
13073987 5 18410579487885480307
13533116 47 18335424517351340979
13631057 29 17910383219405285791
13675066 3 17821726131008268775
13760787 19 18131348660818558719
13760787 5 18343292657209256927
13955234 65 18408316675628319010
14252887 29 17749106677774997818
15048467 5 18131635616580019777
15142526 21 17982723371031024112
17844677 252 18336268938318749741
17859628 70 18337390427220872250
20281389 69 18337397037903261801
20645477 70 18261390014328652754
21618674 25 18261955253752311466
23081809 10 17846494821352992697
23532345 1 18409168844109977456
23557571 272 17095521764440909837
268830 7 18341890762672409017
300161 21 17846494855195948233
3421961 26 18262233310041036594
4340502 62 18334292102327042610
449060 50 18260261992733923804
5104073 3 17896029967151556913
542803 24 17917712426687433637
6025842 7 18411136935669667190
621550 34 18113891672234649868
7495541 125 12973891428983492509
77188 2 18122342373094013890
8272917 22 18411699894281283058
9971528 1 17894634733849937781
9999458 23 18409731786016627334

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
14.44
2.45
1.17
18.27
1.13
-0.63
-5.13
3.75
-6.71
0.62
0.55
0.08
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.189

>  <PUBCHEM_SHAPE_VOLUME>
206

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 166-Norbornane, 2-isobutyl (565405)
 OpenBabel03282619383D

 31 32  0  0  1  0  0  0  0  0999 V2000
    0.4684    0.4836    0.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2963   -0.5642    0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1044   -0.7855    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7521   -0.0762    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.4788   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.4666   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.7295   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.5488   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.0712   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.7784    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    1.4811    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.9305    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.0557    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -1.4445    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.8868    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.6912    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -1.5841   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.4797   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    2.3984    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    1.7353   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.5343   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.3248   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.0596   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.5176   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    0.1420   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.7807    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -1.8142    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -0.3865    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    1.5268    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    2.0226    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.0712   -0.5519 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  6  1  0  0  0  0
  1 12  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 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4 15  1  0  0  0  0
  4 16  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 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  9  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 11  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>
565405

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
6
5
7
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 9 10 11 hydrophobe
7 1 2 3 4 5 6 7 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>
0008A09D00000002

>  <PUBCHEM_MMFF94_ENERGY>
40.1084

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336262431448330827
12423570 1 12545263236344296690
12897270 3 18409731793878743261
12932764 1 17560797736454218799
15775835 57 17703789236642094259
16945 1 18272081721036042294
17844478 74 18339372932621183571
19973954 147 18409169883376037741
20511035 2 17913481338218364229
20653085 51 17899716827408296124
20653091 64 17894625955037082824
21040471 1 18272359919148021294
230 275 18130495409714666232
23235685 24 18411980299215025156
23552423 10 18337392621632064615
2748010 2 18126843798465333687
29004967 10 18410007706698751770
3248919 1 18334568023731561247
5084963 1 18201721756014208843
528886 8 18411140255446901758
8030462 33 18201712929946054013

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.07
1.45
1.07
2.2
0.22
-0.14
-0.03
-0.21
0.02
0.14
-0.21
-0.04
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.433

>  <PUBCHEM_SHAPE_VOLUME>
131

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 165-2,3-Pinanediol (62044)
 OpenBabel03282619383D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.7175   -1.8301   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    1.2350   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -0.5029    0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5217   -0.1176   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.3075   -0.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4869    0.9415    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.7602    0.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2306    1.4518   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.4943   -0.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891   -0.7555   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.2178    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -1.2458    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -1.3004    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    2.1272   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.0911    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.4173    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    2.4894   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    1.3015   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.1731   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.2869   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -1.8206   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.6829   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.1808    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.2656    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.3157    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.4618    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -2.1798    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -0.5127    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -2.6109   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    1.9399   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  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 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  6  0  0  0
  7 12  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  6  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>
62044

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
7
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
29 0.4
30 0.4
7 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 4 10 11 hydrophobe
7 3 4 5 6 7 8 9 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>
0000F25C00000001

>  <PUBCHEM_MMFF94_ENERGY>
50.1328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16807555185286012852
12423570 1 14427904150822338734
13024252 1 15936700267897405800
137420 1 10178049263154625504
14817 1 13298662497425088998
15557651 10 18195503940270558001
16945 1 17823419301246975220
21040471 1 17970337131608863141
241688 4 15891651850204046331
2748010 2 18188766274686118613
29004967 10 17775566438003428200
369184 2 17968088703681946584
5084963 1 18337960102949920347
528886 8 17967808332216457920
68250623 7 17677635187632512445

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.9
1.61
1.34
0.37
0.13
-0.01
-0.44
0.3
-0.63
-0.19
0.26
-0.1
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.774

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 164-2,3-Dimethyldodecane (521959)
 OpenBabel03282619383D

 44 43  0  0  1  0  0  0  0  0999 V2000
    3.8015   -0.5064    0.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5279    0.1949   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    0.2912    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.4972    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    0.2318   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.4155    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.9378   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.3033   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.6911    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.3985   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -0.3116    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.4134   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393   -0.2947    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6632    0.4390   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.5842    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.2459   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    1.2264    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -0.2506    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.5205   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.5691    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.2726    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.2611   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.4340    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.4597    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.9683   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -2.3819    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -2.5833    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    1.3464    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.3354   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    2.3622    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    1.6460    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    2.1466    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -0.5873   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.9278   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.9495   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -1.3615   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -0.3119    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    1.4473    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794    0.4577   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -0.3605    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4400   -1.3200   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5764   -0.0846   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6474    0.4961   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    1.4581    0.0328 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 15  1  1  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  9  1  0  0  0  0
  3 10  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  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 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  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  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>
521959

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
242
355
169
11
105
361
6
332
413
269
401
135
211
131
397
126
281
165
168
415
9
399
118
371
220
18
15
88
2
180
196
69
284
160
183
68
274
295
23
244
296
73
307
414
111
125
154
403
258
318
278
156
137
108
249
294
177
382
420
251
70
289
421
422
279
299
389
370
14
149
323
38
106
82
179
195
61
8
356
271
36
410
163
29
101
287
57
164
122
7
223
12
222
85
328
153
315
393
33
405
170
212
99
24
157
71
423
143
292
26
187
372
324
380
13
218
151
83
322
429
320
17
197
416
104
241
233
178
298
229
232
239
96
49
20
326
93
243
174
185
262
41
124
191
100
91
182
253
367
3
138
424
132
359
286
319
150
293
392
97
5
30
291
261
290
173
51
428
377
84
316
54
72
334
116
267
400
425
159
270
396
266
221
16
362
381
90
283
216
313
325
346
198
202
32
44
349
47
263
94
161
139
103
338
39
37
268
110
305
34
28
365
10
175
148
213
339
384
383
25
246
252
426
419
120
147
254
121
395
145
309
342
277
310
302
215
210
155
128
375
404
140
257
190
376
335
31
327
378
329
265
407
27
127
368
207
369
119
374
188
259
89
43
418
48
236
248
50
115
55
144
387
357
114
364
35
203
46
308
260
331
353
193
186
192
341
21
273
107
337
4
113
133
226
386
189
336
411
417
264
66
112
354
304
56
275
53
351
81
224
52
87
209
314
40
231
385
205
227
136
176
394
199
75
58
373
297
77
146
379
123
19
340
390
280
402
360
60
230
301
366
247
22
358
129
352
76
245
78
288
391
102
237
184
130
201
142
117
427
172
80
59
317
86
235
255
194
285
344
63
74
303
234
330
64
45
134
62
409
250
67
333
238
363
388
240
300
312
141
282
225
306
321
200
214
256
181
79
350
162
228
412
219
42
345
408
311
171
348
65
204
398
95
167
98
109
272
206
166
343
276
152
406
217
158
208
347

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 7 hydrophobe
3 3 9 10 hydrophobe

>  <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>
0007F6E700000001

>  <PUBCHEM_MMFF94_ENERGY>
7.2585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18040716970778757507
125118 31 17095521782053848149
12916748 109 17095521768767564181
13533116 47 18339079294102431594
14123238 8 18410576184174713195
14123256 10 18412265038720458068
1420 363 11959730482319609029
14251718 22 18260547827429416067
14251732 16 18341331188710988483
14251764 46 16845574214183525647
17834072 33 18272367581174453006
17834076 25 18410575088963327467
20281389 69 18334292042313785065
20621476 38 8934730997616703328
20645477 70 18340488851225120382
20767249 213 17167864171040756245
21130983 4 17240486913939459637
220451 1 17703789219715796719
23035841 295 12175621776846165077
23402539 116 8070024450792757083
23521765 1 18341894090849881849
29717793 49 16845580811733489636
300161 21 18411132558544046234
34797466 226 17632301193864760652
3545911 37 18408042918369923262
42788 4 18410573981194081049
4463277 17 18412261731901725161
522135 26 18201720635602809434
59755656 215 12391521883928525341
6025842 7 18271808995625723230
8209 1 18410855460128168293

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
19.89
1.21
0.85
26.68
0.18
-0.14
-3.39
-2.15
-2.01
0.12
-0.84
-0.11
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.435

>  <PUBCHEM_SHAPE_VOLUME>
189.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 163-2,3-dihydrokaempferol-3-O-glucopyranoside (14354979)
 OpenBabel03282619383D

 54 57  0  0  1  0  0  0  0  0999 V2000
    0.4946    0.9459    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.1495   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -2.8197    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.9157   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.4669   -0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    1.1119   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.5087    2.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -2.2528   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -3.7227   -3.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.3611   -7.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    0.7097   -2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -1.6337    1.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8213   -1.5326    0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3803   -0.4187    1.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4340   -0.1133    0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6257    0.9119    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5695    0.0971   -1.8678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6445    1.0316   -2.6906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2347    1.2475    2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.2647   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.9011   -2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -1.3231   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.1145   -4.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -2.5308   -4.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -0.2656   -3.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    2.0467   -2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -0.1053   -6.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -2.5268   -5.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.3154   -6.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.3132   -3.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    1.9998   -2.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    0.8112   -3.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.7401    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -2.2703    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -0.4784    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.0304    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    1.7194    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.5086   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    2.0273   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.3075    3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.5001    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -2.6618   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -2.5888   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.2614   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    2.5409    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -1.1967   -3.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    2.9922   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.8425   -6.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -3.4506   -6.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.2461   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    2.8847   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -4.4486   -4.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -0.4557   -8.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    0.7514   -1.9802 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 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  1  0  0  0  0
  4 43  1  0  0  0  0
  5 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
  9 52  1  0  0  0  0
 10 29  1  0  0  0  0
 10 53  1  0  0  0  0
 11 32  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  6  0  0  0
 12 33  1  0  0  0  0
 13 15  1  1  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 36  1  1  0  0  0
 16 14  1  6  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  6  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  1  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
 26 31  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
14354979

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
654

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chroman-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
VWBWQPAZMNABMR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
450.11621151

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H22O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
450.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
186

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.11621151

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <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>
16  19  3
18  21  3
15  2  3
17  2  3
21  25  8
21  26  8
22  23  8
22  24  8
23  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
12  3  3
30  32  8
31  32  8
13  4  3
14  5  3

$$$$
NMPC 162-2,3-dihydrobenzofuran (10329)
 OpenBabel03282619383D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.5300   -1.1970   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.2268   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    0.7216   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0675    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -0.6651   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.4191    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -1.4087   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.6878    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.7170    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.0199    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.5642   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -0.1148    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.1552   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    2.5035    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -2.4925   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    1.2095    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.2685    0.0437 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  3  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  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  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>
10329

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 -0.14
4 0.28
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 4 5 rings
6 3 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>
0000285900000001

>  <PUBCHEM_MMFF94_ENERGY>
25.3337

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.326

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410573989446437933
18185500 45 18410854330652067698
21040471 1 18338799047464781060
23402655 69 18196073470916042549
23552423 10 18261114079811845790
2748010 2 18266458698354670652
29004967 10 18334299755494397392
369184 2 18410287004042510864
5084963 1 18272090521445098360

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3
1.58
0.61
0.32
0.02
0
0.01
-0.1
-0.14
0.03
0
0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.848

>  <PUBCHEM_SHAPE_VOLUME>
99.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 161-2,3-dihydro-6-nitro (85460)
 OpenBabel03282619383D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7403   -1.5915   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.1867    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.6314    0.0192 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1877   -1.4923   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -0.2787   -0.0194 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.5688   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.7775    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.1471    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.1362   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.9199   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    1.7717    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    0.0756   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    1.4191    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -1.0133    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.9380    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.0138   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    0.4496   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.9748   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    2.8206    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    2.2192    0.0912 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  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  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 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
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
85460

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.13
13 -0.15
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.52
4 -0.52
5 0.91
6 0.08
7 0.08
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_CONFORMER_ID>
00014DD400000001

>  <PUBCHEM_MMFF94_ENERGY>
43.0063

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.646

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131353015910005142
10608611 8 18411412925487961136
11132069 177 18410849954159508000
11769659 78 18410569595695095494
12032990 46 18410862052945393031
12932764 1 17418085546764055534
14144814 61 18411138030363815562
14325111 11 18410573963803351628
14911166 2 18409157801843940021
16945 1 18411141329041201481
193761 8 17690561209505606412
200 152 17989198283648609119
20201158 50 18411981360209279191
20871998 184 18273779345704448255
21501502 16 18266464393761022805
23402539 116 18201429269189711981
23402655 69 18196072375862899405
23463225 33 18409449163513592910
23552423 10 18189054368286436637
23559900 14 18340201900375441218
2748010 2 18338512074861515741
3312278 4 18408888451090439866
528886 8 18411694391837326859
7364860 26 18124596637327714768
8809292 202 18187932840946776819

>  <PUBCHEM_SHAPE_MULTIPOLES>
239.08
5.47
1.7
0.6
1.51
0.14
0
-1.13
-0.13
-0.07
0.05
-0.11
0
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.436

>  <PUBCHEM_SHAPE_VOLUME>
130.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 160-2,3-dihydro-3,5-dihydroxy-4H-Pyran-4-one (6429124)
 OpenBabel03282619383D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.0164   -2.0078   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7366    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    0.7414    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0743    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    0.0578   -0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1546   -1.2866    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.8569   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.0810    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.2537   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -0.0601   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -1.9056    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -1.1742    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -1.8986   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    0.7854    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.6950    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429124

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
13 0.15
14 0.4
15 0.45
2 -0.68
3 -0.53
4 -0.57
5 0.34
6 0.28
7 0.49
8 0.09
9 -0.07

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
006219C400000002

>  <PUBCHEM_MMFF94_ENERGY>
10.5748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11814169354458887875
18185500 45 18410290324036536255
21040471 1 18410014350960294150
241688 4 16825025132145125779
2748010 2 18410859858185553863
29004967 10 18187657872613138041

>  <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.39
1.93
0.61
0.06
0.13
-0.01
-0.47
0.06
-0.01
0.07
-0.04
0.03
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
330.802

>  <PUBCHEM_SHAPE_VOLUME>
91.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 159-2,3-Diamino-2-cyanosuccinonitrile (2795571)
 OpenBabel03282619383D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.3911    1.7999   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.8001   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.3221   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.3226   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.4397    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.4399    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.0178    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.0179    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.3876   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    2.2315   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -2.2317    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -2.3878    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
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  3  0  0  0  0
  4  8  3  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
M  END
>  <PUBCHEM_COMPOUND_CID>
2795571

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.9
10 0.4
11 0.4
12 0.4
2 -0.9
3 -0.56
4 -0.56
5 0.16
6 0.16
7 0.49
8 0.49
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
002AA83300000001

>  <PUBCHEM_MMFF94_ENERGY>
12.9749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13830132784635220467
14325111 11 18410855477550682563
15310529 11 16515395257835225350
16714656 1 18408885118264305364
20096714 4 18337672039514417841
21040471 1 18338517550870737667
23552423 10 17972879438741752390
24536 1 17905871922942533253
29004967 10 18407764737422086768
5084963 1 18201154451122127017
5460574 1 9295289443160162305

>  <PUBCHEM_SHAPE_MULTIPOLES>
144.71
3.6
1.35
0.57
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.977

>  <PUBCHEM_SHAPE_VOLUME>
82.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 158-2,3,5,8- Tetramethyl decane (545611)
 OpenBabel03282619383D

 44 43  0  0  1  0  0  0  0  0999 V2000
   -0.5778    1.7812   -0.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5951    0.7336    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.2860   -0.5735 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7146    1.1901   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -1.3434    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    0.4876    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -0.0196   -0.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2562    2.7704    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.4242   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -0.6058    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.7485    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -2.2350    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -1.0449   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -1.1039    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    2.3675   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    0.1976    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    1.2767    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -0.8482   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.5167   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    2.0094   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.0037   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -0.3530    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    1.1815    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    0.8308   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    2.2640    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    3.4976    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    3.3298    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.1472   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.2969   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    0.9611   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.4292    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    0.1683    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410   -1.5479    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -0.1468   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -0.1222    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -2.6534    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.6883    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -3.0736    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -1.8871   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -1.4448   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.6024   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -2.0091   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195   -1.3537    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -0.3380   -0.3843 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  8  1  0  0  0  0
  1 15  1  6  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  6  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  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 13  1  0  0  0  0
  7 24  1  6  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 14  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 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>
545611

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
3 5 11 12 hydrophobe

>  <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>
0008534B00000003

>  <PUBCHEM_MMFF94_ENERGY>
20.9049

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18342183271061225190
11127187 94 18113894953367916399
11357001 24 18199752457479681161
12186901 62 16588290693130266775
12251169 10 16415760842409430953
12363563 72 18342176686892347118
12553582 1 18059861696256844988
14123255 352 9727628415204066690
14178342 30 18125727781879664576
14251731 5 17971199363605825739
14251764 30 17023764427931399171
19766037 51 18188501288352555811
200 152 16805323258834586924
20112054 13 12031786968050311368
20281475 54 18190184666545635023
20645477 70 18124024887471113671
20671657 53 18040437706729477572
20711983 138 18411702131806211817
20871999 31 17458337529222062517
21061003 4 18343299305702599265
21499 59 8142095247096227905
22959321 94 18407759222731746466
23402539 116 18338230475678705208
23403322 49 18334009484446114186
23526113 38 18193811920993688965
23557571 272 18271248214509031544
23559900 14 18335127705610834168
3086196 2 18342456993870250248
328317 168 9799696969908675043
5902787 121 18335983185127097706
81228 2 18128539262549574201

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
8.52
2.28
1.3
6.61
0.89
-0.37
-5.74
0.77
-0.94
0.87
-0.42
0.01
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.161

>  <PUBCHEM_SHAPE_VOLUME>
188.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_157-2,3,3,4-tetramethoxy-5-(3-methoxyprop-1-enyl)stilbene(91744096)
 OpenBabel03282619383D

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.5143   -2.9317    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -3.2896    0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007   -0.9156   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331    1.4193   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    2.4522    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -0.5969   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.8661    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.2939   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.4831   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -2.0553    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.9753    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.3699   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    0.7327    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    0.4959    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.4210   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.2120   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.9040    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    0.0146   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    1.1860    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    2.1308    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    1.3424   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    2.5321   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -3.1936    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -4.1168   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -2.0851   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    2.6411    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    3.5588    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.4735   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -1.1582    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.9726   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.0846    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    2.4071   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -1.1268   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.6518    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    3.0623    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    0.3822   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    3.4670   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    2.5249   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -4.0468    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -2.3331    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -3.4487    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -5.0678   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -3.6458   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -4.3151   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.8450   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -2.6772   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.7088   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114    2.6611    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    3.5121   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058    2.6851    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354    3.4422    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154    4.4954    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066    3.5864   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  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
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91744096

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.08
11 -0.15
12 -0.18
13 0.03
14 -0.18
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.29
22 0.42
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.56
6 0.03
7 0.08
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
0577E76000000001

>  <PUBCHEM_MMFF94_ENERGY>
120.6684

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18409451410214947418
10411042 1 17760368787070744218
10554248 39 18127964210132226205
10595046 47 18413669098010539109
10835480 77 18333731300179438149
11135609 187 18410575101912111425
12107183 9 17621323433681420713
12236239 1 18343581832714091775
12788726 201 17489029224450431761
12925494 130 17908419509630758928
13167823 11 18339921494687727955
13248334 5 18337674088974181346
13540713 4 18189921814774935066
13540713 5 18339344345467496254
13631057 29 18269833293584509623
13726171 33 17846229847350723745
14190465 44 17975410532486217296
14528608 73 18412546509054080893
15250474 111 18271511023653430423
1577012 14 18411980278057070116
20511986 3 18340192004713015973
20554085 129 18130496523161002160
21033648 144 18113614586577567095
21298829 104 18409169926152436628
21781055 127 16414085067199860179
23559900 14 17487052246403244511
3004659 81 18128817434907170691
3411729 13 18334013878914803602
4073 2 18334581252394636459
5080951 261 16371007473155222427
5104073 3 18113905935673412291
543368 44 18412829092755170705
5758199 1 18409450314765736580
6058803 2 18126561224626140483
6327066 14 18337112375707259524
67856867 119 18340762646230106586

>  <PUBCHEM_SHAPE_MULTIPOLES>
526.3
19.7
4.56
0.99
1.51
2.53
-0.01
-22.97
2.51
6.68
-0.57
-0.66
0.48
-2.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1099.639

>  <PUBCHEM_SHAPE_VOLUME>
300.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 156-2,2-Dimethyl-propyl 2,2-dimethyl-propanesulfinyl sulfone (551399)
 OpenBabel03282619383D

 37 36  0  0  1  0  0  0  0  0999 V2000
   -0.7948    0.3333    0.1846 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -0.3786   -0.6802 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9045    1.7115   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.0017    1.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.7437   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -0.1028   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.1207   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.5847   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.6428    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242   -0.9729   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -0.2212    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.3674   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    1.0377    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.3132    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    0.1021   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -0.5260   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.6313   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.6536   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    0.7048    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -2.0249   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -0.6547   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -0.9144   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    0.5279    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -1.2161    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -0.0625    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.5525   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198    1.6306   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    2.0679    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.0626    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.0712    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6901    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -1.5809    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.4109    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -2.0672   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.1811   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.0914   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -0.6150   -2.0803 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  8  1  0  0  0  0
  2  5  2  1  0  0  0
  2  9  1  0  0  0  0
  6  8  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  9  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
  9 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
 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>
551399

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.27
2 0.23
3 -0.65
4 -0.65
5 -0.5
8 0.11
9 0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
4 6 10 11 12 hydrophobe
4 7 13 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>
000869E700000001

>  <PUBCHEM_MMFF94_ENERGY>
32.2335

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18412269436777388733
11132069 177 18272930544207818740
11401426 45 18408316700902022781
11615757 297 17917713499975538249
13675066 3 18113617884779776828
14123238 8 18131348643596283532
15375358 24 18113057142481860802
15775835 57 18343581858911208598
17834072 14 18040999522610721432
17834072 33 16415190221924000413
17834072 8 11819263451833114315
18186145 218 18060142046031082480
190213 19 16774078466366237957
200 152 18410570673736940681
20279233 1 18259988193227579754
20281475 54 17846781771585175103
20645477 70 18337668620931934150
22485316 2 18412821386923913053
22854114 59 18341894095482563272
23402539 116 17967806141746265733
23557571 272 18271533022369873237
23559900 14 17167865236456669458
26918003 58 17530961393101786120
296302 2 18413109459118122369
3286 77 18339635655923679968
5104073 3 18409446947104669185
5374978 207 18408598150304102136
57812782 119 17385722499810433022
633830 44 17489317373167606940
69090 78 14779547919476499648
90127 26 18412271627021045968

>  <PUBCHEM_SHAPE_MULTIPOLES>
298.78
10.19
1.37
1.21
0.94
0.01
0.13
0.04
-0.48
0.03
-0.06
-0.02
-0.02
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.35

>  <PUBCHEM_SHAPE_VOLUME>
194

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 155-2,2-Dimethylbutane (6403)
 OpenBabel03282619383D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.4312   -0.0043   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.6324   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.1510    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7253   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    1.4912   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    0.0218   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.6964   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5971   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.4425    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.1965    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.1920    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.6414   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7915   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.3020   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    2.0743    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    1.9149   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.6472   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -0.0385    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.4953   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.0701   -0.3075 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  7  1  0  0  0  0
  2  8  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 12  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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6403

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <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>
0000190300000001

>  <PUBCHEM_MMFF94_ENERGY>
10.8061

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16743923505276132339
139733 1 12180113263932609231
20096714 4 17684931302065791716
21040471 1 17906449926867356884
24536 1 17459210520101090254
29004967 10 18337113478827805443
5943 1 17698761242850914825

>  <PUBCHEM_SHAPE_MULTIPOLES>
123.48
2.1
1.15
1.13
1.03
0.45
0.51
-0.34
-0.31
-0.27
-0.22
-0.26
-0.1
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
215.439

>  <PUBCHEM_SHAPE_VOLUME>
85.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_154_CID_5367592
 OpenBabel03282619383D

 78 78  0  0  1  0  0  0  0  0999 V2000
    6.2672    1.6006    0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.2614   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    1.0269    0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8459    1.6882   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -0.7619    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.1174   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.7287   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    0.0766    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.2533    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    1.0219    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.9809    2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -2.2275    1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.0268    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -2.4667   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -4.4271    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -3.0756   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -2.3150   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.8845   -2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.5959   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    2.4253   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    2.1292    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    2.6534    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.1662   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.9702   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    2.0284    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    4.0561    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    1.1259    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -0.2123    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -0.9799    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -1.0605   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.7709    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    2.1592   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    2.5124    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -0.5975    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408   -1.7624    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -0.7501    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765   -0.0991   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -0.7098   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    1.0191   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    1.2770   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -0.0474   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.9025    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    1.3934    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.8845    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.5794    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.4348    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -2.9350    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.7660    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -1.2628    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.4529   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -4.9318    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -5.0504   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -4.4108    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -4.1223   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -3.0728   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -2.3742   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -2.8130   -3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.7156   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    1.6571   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    2.0375   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    3.4719   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    2.3761   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    1.1492    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    2.7965    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -0.0032   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    0.9699   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    1.6865    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    3.0170    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    4.0389   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    4.6148    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    4.6375   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    1.6311   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.3849    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -1.7756    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -1.4467    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -1.7994   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -0.4571   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -1.5876   -0.1432 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  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 31  1  1  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  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 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  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 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 23  2  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 24  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 25  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 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 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  2  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 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
M  END
>  <PUBCHEM_COMPOUND_CID>
5367592

>  <PUBCHEM_CONFORMER_RMSD>
2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.3
10 0.14
11 0.14
12 0.14
13 -0.28
14 -0.29
15 0.14
16 0.14
17 0.14
18 -0.29
19 0.14
2 -0.04
20 0.14
21 0.14
22 -0.28
23 -0.29
24 -0.29
25 0.14
26 0.14
27 -0.29
28 -0.28
29 0.14
3 -0.05
30 0.14
31 0.1
4 0.09
42 0.15
5 0.09
50 0.15
58 0.15
6 0.09
65 0.15
66 0.15
7 0.14
72 0.15
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 10 hydrophobe
1 15 hydrophobe
1 26 hydrophobe
3 2 5 6 hydrophobe
3 28 29 30 hydrophobe
4 14 16 17 18 hydrophobe
4 19 20 23 24 hydrophobe
4 21 22 25 27 hydrophobe
4 9 11 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E72800000002

>  <PUBCHEM_MMFF94_ENERGY>
28.6213

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

>  <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 17315361581474984038
11112662 9 18271818908204111165
11244481 83 17196303920083218751
12156800 1 17976580304781602527
12166972 35 10882276165508734841
14840074 17 17530972405292723900
15297060 5 17917717911740895219
15406563 42 16661192647578800151
35225 105 17988628702012422973
3610482 184 18335996362888732516
460360 51 17096903834253043442
469060 322 16515682285914817790
4918590 53 12179836222665141700
4918855 1 18266183833470571318
563151 248 18273218586342538494
59755656 520 18409731746945267936
9896288 288 18197220252310617936

>  <PUBCHEM_SHAPE_MULTIPOLES>
611.52
12.74
4.54
2.85
19.15
1.79
2.04
-4.75
-3.14
-3.65
-0.31
-1.95
0.62
-1.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1178.499

>  <PUBCHEM_SHAPE_VOLUME>
373.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 153-2,2-Dimethyl-1-aza-spiro [2.3] hexane (565856)
 OpenBabel03282619383D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.4341    0.0078    1.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    0.0040    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.0016    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    1.0753   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -1.0778   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.0018   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -1.2567   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    1.2508   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.9200    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9324    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.4402   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.4599   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.9247    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -0.0106   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    0.0064    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -1.3205   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -2.1595   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -1.2844    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.1513   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.3349   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    1.2593    0.0432 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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 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
  7 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
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
565856

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 0.01
3 -0.03
4 0.08
5 0.08
7 0.09
8 0.09
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 3 7 8 hydrophobe
4 2 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>
0008A26000000001

>  <PUBCHEM_MMFF94_ENERGY>
22.4313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337950224329908751
137420 1 8059429500279923529
20096714 4 18115026303377494717
21040471 1 18266456507900393469
23552423 10 18334860502272319382
24536 1 18337658776396893077
29004967 10 18413393141723880034
369184 2 18411417310786220314
5084963 1 18271813483459702688

>  <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.85
1.31
0.82
0.35
0
-0.18
0
0.4
-0.37
0.21
-0.1
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.898

>  <PUBCHEM_SHAPE_VOLUME>
97.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 152-2,2,6-Trimethylcyclohexan-1-one (17000)
 OpenBabel03282619383D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.2178    2.0120    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.0865   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.3115    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    0.0623   -0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1706   -2.0918    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -1.2996    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.8303    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.8622    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.0013   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.8508   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -1.9022    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.2101    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -0.0787   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -2.3373   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -3.0452    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.1662    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.8809   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.8569    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    1.0059    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    0.3301    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.5460   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    0.9987   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -0.5078   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    1.0623    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.2951   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    1.8108   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  9  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  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  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
  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>
17000

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
2
1
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0000426800000005

>  <PUBCHEM_MMFF94_ENERGY>
17.5185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17458638838167815903
13024252 1 14346341467830460564
16945 1 17822021925010324759
18185500 45 18198047084911527023
21040471 1 18409455803490782506
23235685 24 18408606954739158328
23552423 10 18121219783572806231
241688 4 16895670961937921450
2748010 2 18409739464590334374
29004967 10 18114754732547863513
5084963 1 17678170705619206238
528862 383 18261116210020614307
528886 8 18411419496776939488

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.83
1.93
0.97
0.68
0.45
0.31
-0.8
0.01
0.29
-0.35
-0.5
-0.03
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.647

>  <PUBCHEM_SHAPE_VOLUME>
119.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 151- 2,2,6-Trimethyl-2H, 5Hpyrano(3,2-c)quinolin-5one (72819)
 OpenBabel03282619383D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5681    1.1298    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -3.2566    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -1.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.6648   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.2198    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.1117    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    0.8060    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.8357   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.0397   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.6561   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.2509   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    1.2498    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -2.0394    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    2.2008    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    0.5335   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -2.3289   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    2.7524    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    1.9185   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -1.2550   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.7299   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.8793   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    2.3423   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    1.0035   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.0023    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    2.3411    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.8772    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    2.8832    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -0.0763   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -2.1417    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -3.3851    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -2.1424   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    3.8308    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    2.3425   -0.0021 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 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  2  0  0  0  0
 10 20  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 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72819

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
13 0.62
14 -0.15
15 -0.15
16 0.3
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
27 0.15
28 0.15
3 -0.48
32 0.15
33 0.15
4 0.42
5 0.05
6 0.01
7 0.03
8 -0.29
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

>  <PUBCHEM_CONFORMER_ID>
00011C7300000001

>  <PUBCHEM_MMFF94_ENERGY>
56.9031

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.493

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198318824263131976
10411042 1 17401769022174260746
10498660 4 18337113466048606756
10608611 8 18341890788257648528
10616163 171 18410298025023726374
10967382 1 18266458694202192929
11132069 177 18410006645747046520
12173636 292 18411415094567544405
12553582 1 17978234081897014719
13027679 85 17977950420997702205
13140716 1 18338232661316211155
13380535 21 18340216210325555372
13380535 76 18266736892176911511
138480 1 16969704387219476871
13897977 150 18121779422502152637
14178342 30 18336533993587891944
14420673 8 18122045535077711362
14790565 3 17976843170087467025
15196674 1 18410856538180777351
15309172 13 18339089189643576649
15442244 35 18264485092490151706
16752209 62 18337951298103556398
16945 1 18266740379605972806
18186145 218 18131074788092392896
193761 8 18266740190722747079
19591789 44 18267028258547856787
20510252 161 18270964655908569873
21029758 11 18052811731190294591
21501502 16 18408884031753851338
21524375 3 18268709415894749399
2334 1 18410856568256162887
23402539 116 18127116696598563279
23463225 33 18190460454780001904
23557571 272 18199482110915728110
23558518 356 18334012787397518114
23559900 14 18272371945868696996
238 59 17250299853375237701
2748010 2 18411144631855377367
3091708 16 9198313604581386363
335352 9 18050285860380139863
350125 39 18337959986927696354
352729 6 18339360751862057203
43471831 8 18335979779450419923
458136 41 18123773970743628273
5104073 3 18411136900771547808
69090 78 18339356362568945993
7097593 13 17898267451934008626
7364860 26 17836925603261482423
81228 2 18265050421506866825
84936 182 17912917284221601529
9709674 26 18343301431474222686

>  <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.09
3.22
0.78
1.92
1.14
0
-2.52
0
-1.94
0
0.65
-0.25
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
776.786

>  <PUBCHEM_SHAPE_VOLUME>
191.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 150-2, 6,10-Dodecatrien-1-ol,3,7,11-trimethyl- (5932616)
 OpenBabel03282619383D

 52 52  0  0  1  0  0  0  0  0999 V2000
    2.2475   -0.5957    2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.7056   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.9011    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    0.0558    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    1.0665   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    1.7134    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    1.8509   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -1.4282    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    0.4307    1.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1900    0.6192    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    1.1016   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    2.9946    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.0501    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.8708   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -2.3837   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772   -1.2883    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    1.0485   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.5761    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -2.8076   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -1.6391   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.6978   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.6461   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.4994   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    0.7663   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.1610    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    2.8848    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723    0.3227    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    0.1596    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.5530   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -2.0371    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -1.6015   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    1.3200    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -0.2488   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    0.1572   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    1.8989   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    1.2883   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    3.8534    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    3.0852    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    3.0808    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -1.7453   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -2.0794    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    2.0976   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.3160    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -3.6445    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.1031    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -2.1456    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.2623   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.6158   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -3.8794   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -2.6853   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    1.4709   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947   -0.9192   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  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 13  1  0  0  0  0
  9 32  1  1  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  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 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5932616

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.14
14 -0.29
15 -0.28
16 -0.15
17 -0.15
18 0.14
19 0.14
2 0.14
20 -0.15
21 -0.15
22 -0.15
29 0.15
3 0.14
33 0.15
4 0.14
40 0.15
41 0.15
42 0.15
43 0.4
5 -0.28
50 0.15
51 0.15
52 0.15
6 -0.28
7 -0.29
8 0.14
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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_CONFORMER_ID>
005A864800000004

>  <PUBCHEM_MMFF94_ENERGY>
34.4202

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17895468120619426946
107951 10 17530964649452082859
11014199 57 17619066574149113502
12011746 2 18412258416065406709
12467345 10 18113908186220288556
12788726 201 18269271266394702112
12821665 9 17971487423120653804
13402501 40 18343586226529309439
13941206 138 17968377849386547411
14251740 79 18341619196026930211
14251757 5 18335426797841792467
14289585 56 16806451288950562542
14617045 38 18411426102500249319
14840074 17 17531251608664200141
15183329 4 18341898471806701290
15415430 112 18334011700691209689
15537594 2 18040999518737903833
15575132 122 17531803550848543997
15721738 202 16155982636356586811
15880784 105 16271631374010590101
17349148 13 13758077440980807479
17913733 40 17128722794259414472
20871999 31 18335704953146049106
221357 26 18339359781268247547
2215653 11 18272923917310924437
22950370 63 18272093777247119160
23559900 14 18342449391731027385
3004659 81 18334294237168498454
56633871 153 17979364389210988835
574716 61 17096098007302288300
6437827 68 18340207363242208150
6823239 73 18342730853964819664

>  <PUBCHEM_SHAPE_MULTIPOLES>
446.88
13.66
3.24
1.37
6.03
0.72
-0.27
1.7
5.36
-2.43
-0.25
0.32
0.13
1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
887.3

>  <PUBCHEM_SHAPE_VOLUME>
265.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 149-2, 6, 10-dodecatriene-1-ol (18365522)
 OpenBabel03282619383D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.5244   -2.7909   -1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    2.2282   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    1.5930   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.1733    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.2478   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    2.0105    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    1.8109   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.2009    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.0545   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.2731    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.9925    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -2.6709    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.1898    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    3.2143    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.2626   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.6685    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    2.4086   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    1.4470    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.1791    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.5659   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.1874   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    2.0239    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    1.8061   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.3060   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.8100   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.1464    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.7569    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.9980    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -3.3411    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -2.1331    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -1.2333    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -0.3826    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -3.7235   -1.3488 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
  2  4  1  0  0  0  0
  2  6  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  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  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  9  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  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 12  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
 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
M  END
>  <PUBCHEM_COMPOUND_CID>
18365522

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.29
12 0.42
13 0.14
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
33 0.4
4 0.14
5 0.14
6 -0.29
7 -0.29
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 13 hydrophobe
4 2 4 6 8 hydrophobe
4 3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
01183C5200000001

>  <PUBCHEM_MMFF94_ENERGY>
1.0759

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12410352 35 18041273275816651938
12523318 42 18267287769341384816
12555020 224 18335974299451724701
12757275 245 18408888404035781488
14251731 5 18265901434954156731
14916288 52 18193284215272879731
17977361 122 18333448720557154683
20291156 8 18264495151023659251
20621476 51 18272363230483982542
20621476 91 18189593052555604448
20724930 33 18410575119086341773
21354914 83 18336269062440024977
21634736 98 18189066445987895164
21673915 165 18335419011773064162
23728640 28 18412266103993627987
556388 4 17619348053605277887
559249 180 18042119851971543472
568465 68 17418377995324393112
57583515 115 18340489971673105222
5902787 121 18412831295793851200
85463 6 18271235114457956246

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.18
3.2
0.88
12.61
1.33
0.07
4.82
-1.81
-3.34
0.32
-0.07
0.24
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.193

>  <PUBCHEM_SHAPE_VOLUME>
164.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 148-2, 5-Dithia-3, 6-Diazabicyclo [2.2.1] Heptane (3527810)
 OpenBabel03282619383D

 17 18  0  0  1  0  0  0  0  0999 V2000
    1.2899   -0.6359   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.6361   -0.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -1.0835    0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1185    1.0833    0.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001   -0.0004    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.8377   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.8373   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.1033    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    2.1030    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.0978    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.0989    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    1.1988   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    1.3058   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -1.1981   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.3055   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.0268   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    1.0273   -1.4129 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
  1 16  1  0  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  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
3527810

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
16 0.36
17 0.36
2 -0.9
3 0.27
4 0.27
6 0.27
7 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
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>
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>
0035D48200000001

>  <PUBCHEM_MMFF94_ENERGY>
18.5747

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15736589945810190544
21040471 1 18267565971225850709
29004967 10 17907031920616013395
5943 1 11330951221059262331

>  <PUBCHEM_SHAPE_MULTIPOLES>
134.09
1.4
1.24
1.05
0
0
-0.32
0
0.41
0
0.05
0
0
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.948

>  <PUBCHEM_SHAPE_VOLUME>
80.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 147-2, 4-Nonadiyne (569814)
 OpenBabel03282619383D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.3476    0.2144    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.1462   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -1.0150   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084    1.0995   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.6546    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.3626    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.0270    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    0.6247   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.2668   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.8213    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.8446   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.7438   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -0.7603    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.6238   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -1.6386    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254    1.7038    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    1.7195   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.8207   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -0.1786    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.8064   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    1.5322    0.5841 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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  9  3  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
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
569814

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
3 0.2
5 -0.2
8 0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 8 hydrophobe
4 1 2 3 5 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>
0008B1D600000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.2511

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410017628010018829
11062470 55 18202002140063925518
114248 4 16272206401042503165
13690532 89 10519987062659976772
14252887 29 13768202766610398736
15501527 16 18411703200836570817
177051 138 8862946078288179162
17834076 25 18410856563940051108
18342897 14 18186519908101040716
20605781 2 18413107238994752097
20645477 70 17346328050924127878
20724930 69 18410293609691753523
20767249 213 18260547835913940061
20828058 44 14345799357074300937
21119208 17 15554446301362663945
21293036 1 15697999638933429270
22485316 2 9295291625103833933
23402539 116 18202275913963827717
23402655 69 17703790284593197365
366044 4 18411981368825860315
42788 4 18410855464444241092
449060 50 17894351076908670550

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
10.71
0.99
0.62
2.04
0.02
0
4.47
-0.02
-0.55
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
336.925

>  <PUBCHEM_SHAPE_VOLUME>
115.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 146-2-(octadeca-9Z,12Z-dienyloxy)ethanol (5365675)
 OpenBabel03282619383D

 60 59  0  0  0  0  0  0  0  0999 V2000
   -1.1752    4.4743    2.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    2.9533    3.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    3.7098    3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    3.8567    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    4.6049    4.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    5.2427    3.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    4.4231    5.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    5.4313    2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    2.9716    6.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    4.3739    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819    2.5060    5.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.9298   11.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253    0.7384   12.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750    2.0602   10.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374    0.6530   12.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3217    2.2349    6.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.2266    8.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150    0.9062    9.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.9752    8.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    3.9173    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779    1.9030   12.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    3.9253    4.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    2.6586    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    3.9391    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    3.6741    5.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    3.0596    3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    4.4019    3.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    5.6587    4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    6.0222    4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    5.4540    4.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    5.0553    6.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    4.7965    6.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    5.4609    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    6.4196    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.9221    7.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    2.2991    5.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    3.3500    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    4.5540    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.4359    4.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    2.8570   12.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.8476   11.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061    0.7937   13.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3691   -0.1950   12.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5529    2.1160   10.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805    3.0220    9.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7181   -0.2077   12.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.4430   11.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.0003    6.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    3.1389    8.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    2.2407    8.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189   -0.0764    9.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    0.0479    8.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    2.8995    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    4.5385    4.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    2.1205   13.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1561    1.7673   12.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7901    2.7776   12.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    3.6810    5.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    4.9048    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    3.1353    2.5837 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 22  1  0  0  0  0
  2 60  1  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 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  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 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 21  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  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 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  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
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5365675

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgCAACBCAAAAAAAgAAAICAAAAAgBEAIAAQACAAAEgAALAAOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-

>  <PUBCHEM_IUPAC_INCHIKEY>
LPJRIXGJBNDMDD-HZJYTTRNSA-N

>  <PUBCHEM_XLOGP3_AA>
6.6

>  <PUBCHEM_EXACT_MASS>
310.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCCOCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCOCCO

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.287180451

>  <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 145-2-(isobutoxycarbonyl)benzoic acid (92272)
 OpenBabel03282619383D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.1249    0.9916    0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.1567   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.8584    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -1.7386   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -0.0729    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.2461    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -0.9934    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196    0.1927   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.6985   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.9747   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.6003   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    1.7792    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.8288    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.5507    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.2467    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -1.7445   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -0.5964   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    1.9411   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.7505    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -1.9315    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.5223    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -1.2468    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -0.7452   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126    0.8160   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    0.7074    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    2.7971    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.8313    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    2.3881    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    0.0695    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -3.6237    0.0844 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  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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 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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92272

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.63
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.63
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
6 0.28
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
3 5 7 8 hydrophobe
6 9 11 12 13 14 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>
1

>  <PUBCHEM_CONFORMER_ID>
0001687000000003

>  <PUBCHEM_MMFF94_ENERGY>
45.0508

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342171210808979666
11471102 22 18411707560186015928
12011746 2 18335988592549075598
12251169 10 18410291432233011768
12633257 1 18190180087852067857
14251717 144 18413105056861014029
14617773 55 17700394056162273910
14787075 74 17845084254554696065
15207287 21 17894631435193715795
15219456 202 18261665966072151981
15309172 13 18341612641764365792
15375358 24 18260828190083411129
15502708 68 18412545396715521418
15775835 57 17988925608500621075
16945 1 18337685143153630939
17834072 14 18259985981345802403
18175812 5 18187366549276456429
200 152 18202274802179428861
20201158 50 18335143059839102195
20261772 1 18127138682604742603
20279233 1 18259709995337341625
204376 136 18270119148705000096
20645477 70 18271524200480368151
23557571 272 17458905925368407037
23559900 14 18336261254210872233
2748010 2 17765417761312005798
33824 294 18409728452331000395
57005193 9 18409724063270075635
581208 293 18413107264337164577
58554843 112 18337115553191696274
6438718 38 17342389810510852439
81228 2 17762877163475834314
8272917 22 18130512912255108037
9709674 26 18338240371389032171

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.73
2.16
1.02
4.76
1.12
-0.12
-1.07
1.66
-0.97
-0.07
0.43
0.04
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.998

>  <PUBCHEM_SHAPE_VOLUME>
175.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 144-2-(5H)-Furanonem (10341)
 OpenBabel03282619383D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.0083    1.1345    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.0173   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    0.7569   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.7159    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    0.0100    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    1.1573    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    1.1568   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.1905    0.0001 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  6  2  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  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10341

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.15
2 -0.57
3 0.42
4 -0.29
5 -0.14
6 0.71
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 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>
0000286500000001

>  <PUBCHEM_MMFF94_ENERGY>
1.8375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294704502979557666
20096714 4 18339363083844461704
21015797 1 9294126151421060490
21040471 1 18338517572313990592
29004967 10 18334583416635867971
5943 1 13210158829508288954

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.89
1.2
0.58
0.53
0.05
0
-0.08
0
-0.26
0
-0.04
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
228.084

>  <PUBCHEM_SHAPE_VOLUME>
66.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 143-2(5H)-furanone, 4-methoxy-5-phenyl- (550512)
 OpenBabel03282619383D

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.9694    1.5385    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.0330    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.2299   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.2641    0.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9541    0.1476    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.6903    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -0.0875   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    0.4672    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.2805   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    1.3486   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.3585    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.3891   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.0696   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -2.8043   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    0.2016    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.4964   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    0.8038    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.5212   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    0.6079    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -0.7183   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -0.1530   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -3.8580    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -2.5926    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.6814   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  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 15  1  1  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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>
550512

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.71
11 -0.15
12 -0.15
13 -0.15
14 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.57
4 0.56
5 -0.14
6 -0.06
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 1 4 6 7 10 rings
6 5 8 9 11 12 13 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>
0008667000000002

>  <PUBCHEM_MMFF94_ENERGY>
31.4569

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18334576884365124518
107287 299 17967538990358789053
11031198 65 18335144227743217373
11578080 2 17700382850587843984
12119455 92 17896027914220375636
12326174 3 18041828554604885794
12932764 1 17775000206906210401
13538477 17 17847053402834219607
15279307 12 18201155550396780983
15375462 175 16486979505144382719
15775835 57 18272375312347934869
16752209 62 16917344819271574109
16945 1 18408890615832987344
1813 80 17911813379295936342
18186145 218 18338244880899172708
19422 9 18202287996092017871
19786989 88 18114179786766511197
20361792 2 18122899828840160886
20559304 39 17917985062405184443
20645464 45 17022896874333189585
20645476 183 18130785685596324999
20645477 70 18336538344585155855
20820808 20 18338799034548516664
21160774 45 17760652864016479259
21499 59 18264490770299682564
21524375 3 17825947306408177288
22112679 90 17632018550398093048
2255824 54 18411703171051478542
22802520 49 17896029941123114869
232386 152 17060042723209745399
23419403 2 17189040816331461102
23463225 33 17987517018136321159
23552423 10 18271801332960416047
23557571 272 16805616892694927067
23598291 2 18130236947309948941
23728640 28 15596372492243684771
25 1 18335427901875084772
2748010 2 18119828047160900538
53748568 43 18130794489952227309
6049 1 17531252695311842685
7364860 26 18343578517257925362
77492 1 17988926656477916129
8030462 33 18060131072563740537
81228 2 17255669803819582042
8272917 22 18340215081403368763

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.21
2.04
1.14
2.75
0.74
-0.1
-0.08
-0.76
-2.84
-0.12
0.65
-0.05
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
584.369

>  <PUBCHEM_SHAPE_VOLUME>
150.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 142-2-(3-acetoxy-4, 4,14-trimethyl andros-8-en-17-yl) propanoate (631957)
 OpenBabel03282619383D

 73 76  0  0  1  0  0  0  0  0999 V2000
    2.8641    9.3785    3.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.2368   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.9381    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    9.4718    5.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    2.3570   -0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8530    3.5806   -1.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2924    6.0982    0.3738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6746    1.9514   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6611    4.8041   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    7.2704    0.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4514    4.8257    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    3.8654   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    2.7899    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.4805   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    8.6690    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.6357    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    6.0010   -2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    7.3505   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    6.2073    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.2233   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    3.2290   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    8.7497    1.9612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0811    0.5204    0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3262    7.5839    2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    5.9347   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    9.8440   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    8.9857    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    0.1200    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.4354    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    8.8201    4.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    7.4165    4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    2.5866    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    6.8703    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    4.3631   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    4.4963   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    3.3708    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    1.9140    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    1.8563   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    2.5474   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    3.0486    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    3.9357    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    5.7948   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    6.1200   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    7.7222   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.0562   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    5.4920    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    5.9170    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    1.5914   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.4004   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.7916   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    3.9950   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    3.1749   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    2.2937   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    9.5394    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.2115   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611    7.5785    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    7.7674    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    5.0810   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    5.6923   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    6.8118   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    9.9664   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   10.7993    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    9.7105   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    8.1996    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    9.9316    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    9.0551    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.9271    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.7596    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.1249    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.5751   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    7.1269    3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    6.7380    4.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    7.3318    4.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 30  1  0  0  0  0
  2 29  1  0  0  0  0
  2 70  1  0  0  0  0
  3 29  2  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  6  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  6  0  0  0
  7 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8  5  1  6  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 16  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 16  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
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  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
 19 24  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
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 55  1  6  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 30 31  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
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
631957

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
825

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAABgCIAgDQCAAAAAAgAAAACAEAAAgAABIAAAACQAAEgAAIAAOIyPCPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O4/c1-16(23(29)30)18-10-14-27(7)20-8-9-21-24(3,4)22(31-17(2)28)12-13-25(21,5)19(20)11-15-26(18,27)6/h16,18,21-22H,8-15H2,1-7H3,(H,29,30)

>  <PUBCHEM_IUPAC_INCHIKEY>
HVIBGCANOBQDPU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.3

>  <PUBCHEM_EXACT_MASS>
430.30830982

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
430.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.30830982

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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>
22  1  3
10  18  3
23  28  3
5  20  3
6  21  3
7  25  3
8  14  3

$$$$
NMPC 141-2(2-hydroxyethoxy)ethyl ester octadecanoic acid (66935)
 OpenBabel03282619383D

 84 83  0  0  0  0  0  0  0  0999 V2000
    1.3405   -0.1252   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.0581   -2.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -1.6924    1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.9460    1.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -0.4593    4.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.4859    5.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.8244    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.8447    4.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -2.1635    4.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.9385    3.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -2.4870    6.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -1.8596    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -1.4795    7.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.5256    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392   -1.3829    7.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -0.1619    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0060   -2.6994    7.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -1.1718    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309   -3.1910    9.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.7847   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9715   -2.1998   10.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    0.4399   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   -1.8853   10.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.1052   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -0.4440   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -0.7584    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.5095    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -0.0968    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.6489    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.8214    4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.7321    5.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.2721    5.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -0.0081    5.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -0.5714    3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.9851    5.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.1393    3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -2.1507    4.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -2.9830    4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -2.9286    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -1.8860    3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -3.4990    6.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -2.5167    6.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -2.0258    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -2.6958    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963   -1.7564    8.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922   -0.4864    7.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    0.2814    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.5654    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079   -0.5872    8.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -1.0341    6.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.1047    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.8534    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0926   -2.5828    7.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7554   -3.4795    7.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -2.1749    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.2775    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1435   -4.1415    9.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -3.4176    9.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -0.5984   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -1.6439   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529   -2.6248   11.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042   -1.2700   10.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    1.2231   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.8919   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0396   -2.8015   10.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6667   -1.2102   11.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8088   -1.3952    9.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.3099   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.4220   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -1.1859    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.1499    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -1.9479    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -2.1856    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.1478    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.0883    3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    2.3599    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    2.2731    3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.6362    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    1.3910    5.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.6224    5.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -1.0896    6.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.2094    5.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    0.5051    7.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.1441    5.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 84  1  0  0  0  0
  7  8  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 23  1  0  0  0  0
 21 61  1  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
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  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 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  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
 29 30  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
 31 32  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
66935

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
364

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACAAAEAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h27H,2-25H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SBKDIDITONHJHI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.4

>  <PUBCHEM_EXACT_MASS>
460.37638937

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H52O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
460.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO

>  <PUBCHEM_CACTVS_TPSA>
74.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.37638937

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <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_140_Triethylene Glycol_CID_8172
 OpenBabel03282619383D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.7763    0.3768   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -0.3763   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -0.2577    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    0.2569    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -0.4423   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.4437   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.4039    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.4034    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.5225   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.5232   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -1.0948   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -1.0845    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    1.0960   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    1.0856    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -1.0322    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.0689   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.0320    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.0683   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.2065    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.1342   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.1953    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -1.1394   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.7655    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024   -0.3642    0.0246 H   0  0  0  0  0  0  0  0  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  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  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  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 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>
8172

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
2 -0.56
23 0.4
24 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <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>
00001FEC00000009

>  <PUBCHEM_MMFF94_ENERGY>
14.6024

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18040716969681563525
14123238 8 18410575088958046252
17834072 33 18200874088130625909
17834076 25 18409730659748784203
18342897 14 18131070433000556705
20645477 70 18201160932370832022
20719005 15 18410292514722915364
22485316 2 18410290311426070863
23402539 116 18343014502263280685
366044 4 18410292518786300378
42788 4 18410856564145818405

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
11.7
0.75
0.58
0
0
0
0
0.12
0
0
0
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.865

>  <PUBCHEM_SHAPE_VOLUME>
119

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 138-2-(2,4- dihydroxy-5-prenylphenyl)-5,6- methylenedioxybenzofuran (15953774)
 OpenBabel03282619383D

 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.1662   -0.2669    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.2109   -0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -1.8791    0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    3.3211   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    1.5917    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.6477   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.7460   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -0.3334    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.9738    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.3384   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.1015    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -0.1526   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    0.7511   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.1069    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.0997    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -1.2455    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.0604    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.2515   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    1.3777    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    2.4526    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187   -1.3060    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -1.7671   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -1.9730   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -2.6886   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -1.4629    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    2.1591   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688    1.4955   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.1035    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.9924    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -0.7650    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.7996    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    3.4443    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5974   -0.9450    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2455   -2.0878   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -2.1658   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    4.1174   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -3.0163   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -2.0282   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -3.5755   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -1.2301    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -2.2246    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338   -0.5693   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    0.7575    0.6054 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 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 32  1  0  0  0  0
 21 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 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15953774

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.28
10 -0.15
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.28
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.56
22 -0.29
23 -0.28
24 0.14
25 0.14
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
32 0.15
35 0.15
36 0.45
4 -0.53
43 0.45
5 -0.53
7 0.09
8 0.14
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 23 24 25 hydrophobe
5 1 6 7 8 10 rings
5 2 3 12 14 21 rings
6 6 8 12 13 14 16 rings
6 9 11 15 18 19 20 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>
9

>  <PUBCHEM_CONFORMER_ID>
00F36F6E00000008

>  <PUBCHEM_MMFF94_ENERGY>
56.3416

>  <PUBCHEM_FEATURE_SELFOVERLAP>
51.014

>  <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 17388270197861502956
10692045 39 10015589346999222028
117089 54 17910963444250493358
12107183 9 18198072391471070769
12166972 35 18131351920777747649
12236239 1 17847061108037236169
12403259 118 11743535709698950200
12516196 113 18412260619373040914
12633257 1 15267051558633082272
12760667 363 18342739594296905083
13009979 54 18130515145195523544
13402501 40 18408041797215316634
13533116 47 18131631214011240072
13673619 4 18261114062547684637
13685833 64 18413670193158803202
13690498 29 18187645769242298078
13955234 65 18130780214124722000
14123256 34 18342745078949413550
14341114 176 18410293644494636081
14866123 147 17979072687162330745
14931854 50 17749953254605837634
15183329 4 18113894927730111467
15510800 12 18200595766615478966
17844677 252 18411703175256885425
1813 80 17916880027966554132
18222031 100 18412542085728350506
193927 3 18271810077782771554
19784866 240 18341899571312573665
1979834 28 18271795874632243176
200 152 18342734165759105257
20028762 73 18202561782814402078
20554085 129 12108076638805911156
20645477 70 18408880754730539512
21033650 10 16805882875266360573
21130935 74 18272090556506866171
21150785 3 14273743962524033971
21267235 1 18408887325735057826
21279426 13 18260819376868944965
21403212 168 8286198324297745508
21682296 61 18341617001509852527
221357 26 18333446538750503000
2215653 11 18334005104027553487
23522609 53 18119843289700134660
23559900 14 18260824955804544001
239999 70 18334009515154125930
3004659 81 17967530164707365506
335352 9 18260823762368008581
3421961 26 18412542124462248848
34797466 226 17676211316011794852
4073 2 17605274176199502643
437815 12 18412545388035883529
46194498 28 17895191147280386084
465052 167 18273217482794594782
5104073 3 18340477894114683097
543368 44 12035452735886632095
57816373 69 17632856438477951046
59682541 35 18200861926107479826
59755656 215 18113614569070942539
6823239 73 18333726923248574282
7970288 3 18339078160553266746
8863177 126 18261116326048619659
9709674 26 18115026449712292803

>  <PUBCHEM_SHAPE_MULTIPOLES>
485.14
17.32
2.79
1.05
3.17
0.99
0.21
-14.52
2.04
-3.47
0.46
-0.46
-0.4
2.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1082.025

>  <PUBCHEM_SHAPE_VOLUME>
259.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 137-2-(1-pentenyl)-(E)-furan (5369956)
 OpenBabel03282619383D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.6845   -1.0044   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.2351   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.4125    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.1898   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.0360    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6689   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.2855   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.1151    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.2727    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -1.0067    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -0.0577   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    1.3267   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.5050    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -0.1515    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -1.2494   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    1.1208    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -0.2369   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.4401    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    1.7245   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    2.1898    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221    0.5618    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -1.9756    0.0139 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  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 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  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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>
5369956

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 -0.01
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
4 -0.29
6 -0.11
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
5 1 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051F06400000002

>  <PUBCHEM_MMFF94_ENERGY>
3.9615

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131351899366129640
12932764 1 17530676615411392788
14325111 11 18411139125833586102
177051 138 18408041801805156782
190213 19 18040716961234079746
20279233 1 17632301163562210190
20645464 45 17632581547849297055
20645477 70 13623798411450896504
20711985 327 17821733840432503876
20828058 21 18202004330971987404
21293036 1 11674881087148467812
22485316 2 18113330903966203146
23402539 116 18272362062858993733
42 15 18335701620393923634
449060 50 16630807733622921236

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.12
1
0.71
7.14
0.03
0.01
0.57
-1.4
-0.7
-0.02
0.22
-0.01
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.26

>  <PUBCHEM_SHAPE_VOLUME>
119.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 136_CID_612605
 OpenBabel03282619383D

 38 39  0  0  1  0  0  0  0  0999 V2000
    4.2749   -0.5280   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.9805   -0.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2491   -1.7624    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    0.5026   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -0.0485    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6939   -1.5398    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.7380   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.1685    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    1.5056   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.5944   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.2721    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -0.1799    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    0.1734   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.9772   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    0.8110    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.1779   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -1.4670    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -2.8373    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3151    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.9825   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -2.0819    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.7929   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.4712   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -2.1848    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.0024    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -2.6533   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -1.5347   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.0826   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.8201   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.6272    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.4465    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    3.1915   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    3.4766   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.1913    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.7990    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    0.9418    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -0.0104   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.6393   -1.9837 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  8  1  0  0  0  0
  2 10  1  6  0  0  0
  3  6  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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  1  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 11  1  0  0  0  0
  9 14  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 29  1  0  0  0  0
 11 30  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>
612605

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
11 0.2
12 0.45
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
7 0.14
8 0.06
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_CONFORMER_ID>
000958FD00000002

>  <PUBCHEM_MMFF94_ENERGY>
33.6744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131626799048694495
10219947 1 18341892982917144062
104564 63 18268431226679205744
10608611 8 18262514935019537169
10967382 1 18408039593780367186
10980938 120 18408598162777443216
11132069 177 18409438211352171986
11471102 20 18408598175699437308
11680986 33 18266457801060193568
12011746 2 18334855000418966566
12251169 10 18408888455569958553
124424 183 18113896061232309714
13134695 92 18335688421569182548
13140716 1 18263364857301976169
13221675 6 18335416876572593306
13380535 76 18411699915366086703
13581323 91 16950285117792089491
13897977 150 18336262469902634785
13922767 16 18335417959078438193
14251717 144 18411129251730172471
14648413 74 18118968233136444568
14911166 2 18408039611044742878
14993402 34 18342454854949974694
15219456 202 18262801903042927355
15375462 189 17967527939645443746
15536298 74 18342736368539179944
15775835 57 18113620079608545387
15848700 24 18341888576560351348
15848702 151 17845940615088213014
16945 1 18334285483407749938
18186145 218 18410008840854850445
18219364 16 18186522099072211137
18511873 20 18412826905983307792
200 152 18059563720564168725
20201158 50 18410011022366122331
20233049 118 18040432166231942140
20511035 2 18121224439559876820
20588541 1 18335141972959200942
20671657 1 18265619964256764565
21501502 16 18191871338504175423
21524375 3 18195241346175737485
21639500 275 18338502158024785005
22094290 62 18337388356761175192
22344851 262 17989202642317909943
22892500 29 18187629324049761901
23184049 59 18411136947995309016
2334 1 17903075869231460689
23402539 116 18270674277469994014
23402655 69 18341323410483030589
23419403 2 15754208984174952142
23493267 7 16298660603973908909
23559900 14 18266470974474366732
25 1 18333448725041928483
2748010 2 18118970440517188072
3060560 45 18131068221140015374
34934 24 18337383946462498712
474 4 18412265051774230137
5104073 3 18337390542793794403
53812653 166 18334013899614219042
5939293 188 18410855490346426992
69090 78 18411694418087522719
7364860 26 18268148841295989872
74978 22 18337392771860701547
7832392 63 18411979204072380154
9981440 41 17192047061257349929
9999458 23 17603868931176674340

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.58
2.19
1.02
3.4
1.02
0.19
0.65
-0.31
-1.04
0
0.5
-0.28
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
667.667

>  <PUBCHEM_SHAPE_VOLUME>
184.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 135-2- hexenal (5281168)
 OpenBabel03282619383D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.4902    0.3127   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    0.4753    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -0.6040   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.2263   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.3693    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -0.1332   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.0920    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    1.4621   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.5025    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.5890    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.6325   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.7382    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.2285   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    1.0089    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.4038    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -0.0932   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.0496    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  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  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>
5281168

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
16 0.15
17 0.06
3 0.14
5 -0.29
6 -0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0050959000000002

>  <PUBCHEM_MMFF94_ENERGY>
-0.4472

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13334734630743177335
14325111 11 18260267460095468290
14390081 3 18412542106823339729
21293036 1 16200430286223499128
5460574 1 9151174250826327419

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.99
0.73
0.7
0.14
0.03
-0.02
-1.1
0.69
0.15
-0.01
-0.01
0
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.277

>  <PUBCHEM_SHAPE_VOLUME>
89.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 134-1-undecene (13190)
 OpenBabel03282619383D

 33 32  0  0  0  0  0  0  0  0999 V2000
    1.2310    0.4285   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -0.3773   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.4296   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.5269   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.3214    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -0.2842   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -0.5473    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    0.5766   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    0.2512    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.2076   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.2587    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.2001   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    0.9520    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -0.8956   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.1465    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -0.9504   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.2094    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    1.2848   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    1.0588    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    0.8785    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.0712   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.0590    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.8069   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.1249   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -1.2716    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    1.0834    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    1.3634   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -0.4185    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    0.9587   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898    0.8154    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -0.7501   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.8382    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412    0.2709    1.5680 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  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 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13190

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
11 -0.3
31 0.15
32 0.15
33 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 9 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>
0000338600000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.9144

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18342174467053488573
13533116 47 15913051963634464766
14123238 8 18410009931396709543
1420 363 18260271845272836771
14251718 22 16950281806039884337
14251764 46 18410009939986670091
15242439 84 8790880783247282661
17834072 33 17167868594472092406
17834072 8 8862942767031976283
17834076 25 18410855464433685090
187816 3 14418134015426707637
20621476 8 8646503932984574779
20645477 70 18339642218639639294
20719005 15 18410573980856490356
20767249 13 15936410039508301021
20767249 213 18186803599718524644
21130983 4 16988562429180498872
220451 1 16773794796877640806
23402539 116 18060695096506977421
23521765 1 18341894095129018380
366044 4 18408602565304051194
42788 4 18407758131846872356
8209 1 18410573989446431469

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
16.55
0.78
0.67
2.33
0.01
0.02
-0.8
2.05
0.05
0
-0.24
-0.01
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.599

>  <PUBCHEM_SHAPE_VOLUME>
148.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 133-1-Undecanol (8184)
 OpenBabel03282619383D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -6.9073    0.3335    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    0.4286   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -0.4140   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.4128   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.3733   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.4262   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.4643   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -0.3632    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    0.3755    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501    0.5244    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.5011    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -0.3061    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    1.0982   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    1.0669    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -1.0460    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -1.0970   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.1166    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -1.0149   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    0.9789   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.0814    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    1.0733    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.0950   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.1052    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -1.1323   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.0363   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -0.9984    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559    1.0451   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    1.0276    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    1.1496   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    1.1988    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249   -1.1137   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677   -1.1649    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012    0.3469    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -0.9698   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -0.9196    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    0.8512    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  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 11  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8184

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
213
327
306
82
132
317
50
46
133
356
265
230
316
254
41
160
231
15
253
285
347
296
101
68
2
360
69
73
165
189
354
159
18
29
217
72
181
22
171
83
349
62
23
283
345
311
255
289
74
106
14
5
346
147
247
191
139
102
212
33
96
208
320
339
24
134
215
108
81
75
310
192
148
261
274
140
193
203
111
10
48
37
357
321
361
60
248
32
249
53
6
228
9
322
179
338
4
166
358
292
114
156
65
142
130
270
352
8
66
42
334
59
277
170
35
308
328
12
157
175
127
25
294
263
13
187
195
326
154
340
236
214
197
121
330
80
314
126
355
107
325
173
279
241
141
150
252
64
246
26
143
87
177
100
180
115
286
344
120
155
67
275
129
61
36
271
94
63
335
30
319
95
329
350
219
113
78
332
163
47
57
52
348
49
239
336
184
93
109
278
161
7
245
351
135
158
11
234
266
34
233
295
3
269
45
341
225
89
169
20
28
290
86
128
337
172
84
144
353
284
342
267
131
293
313
199
118
76
38
315
19
238
297
174
272
117
262
343
77
98
204
250
90
216
229
125
242
44
282
152
70
291
16
305
56
88
138
331
55
39
185
198
359
146
258
243
221
201
227
103
304
168
312
92
209
223
280
119
105
110
323
167
251
43
151
186
226
188
31
268
302
210
17
124
196
224
27
256
99
300
298
220
176
51
307
218
276
200
91
104
205
237
122
211
333
149
318
235
324
207
137
309
58
136
303
206
54
40
145
85
244
281
97
264
153
240
178
112
259
162
71
222
232
301
287
182
164
260
288
116
257
273
123
79
183
299
202
190
194

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
11 0.28
36 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
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>
00001FF800000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.1488

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18333449846719157783
13533116 47 18335132052102063330
14123238 8 18410573985156725902
1420 363 17967817145515748898
14251764 46 18411699885074144006
17834076 25 18410856563945312866
20281389 69 18409445890965187472
20621476 8 18409168770694515709
20767249 213 18410856576819665252
23402539 116 18342734139213698727
23521765 1 18341894095129018374
33684 2 18410854356321579723
42788 4 18410292514812664116
8209 1 18410292514838959965

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
19.3
0.78
0.61
0.09
0
0
0.16
0.97
-0.04
0
-0.05
0
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.44

>  <PUBCHEM_SHAPE_VOLUME>
158.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 131-1-Triacontanol (68972)
 OpenBabel03282619383D

 93 92  0  0  0  0  0  0  0  0999 V2000
    0.6561   -0.3426   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    7.3742   -7.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973    6.8117   -9.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    7.3686   -7.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010    7.6596  -10.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135    5.9412   -8.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026    9.1036  -10.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987    5.0530   -6.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    9.1447  -10.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    5.6036   -5.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2964    8.5697  -11.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    5.6340   -5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    9.3844  -12.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    4.2238   -5.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2929   10.8376  -12.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    3.2983   -4.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8240   10.9203  -12.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    3.8044   -3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4368   10.3468  -13.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    3.8709   -3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862   11.1116  -15.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.4928   -3.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3747   12.5921  -15.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    1.4824   -2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8922   12.7960  -15.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    1.8936   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6262   12.2564  -16.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.0073   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1756   12.8995  -17.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.7198   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3908   14.4046  -17.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    8.3899   -7.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990    6.7995   -7.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897    6.7562   -9.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8916    5.7722   -9.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    8.0004   -8.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    7.8396   -6.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225    7.2067  -11.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    7.6596  -10.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121    5.4959   -8.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    5.9640   -8.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    9.7104  -11.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    9.5822   -9.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    4.9815   -6.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    4.0287   -7.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0697   10.1737  -10.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1486    8.5961   -9.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991    6.6055   -5.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    5.0020   -4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3868    8.5350  -11.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    7.5219  -11.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    6.2934   -6.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    6.0919   -4.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1758    8.9099  -13.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7328    9.3639  -12.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7919   -6.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    4.2802   -5.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   11.4096  -13.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882   11.3334  -11.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    3.1901   -4.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170    2.2839   -4.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1290   11.9578  -12.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2367   10.3941  -11.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    4.7958   -2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    3.1674   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5283   10.3519  -13.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1832    9.2890  -14.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    4.5656   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    4.3034   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3975   10.6347  -16.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962   11.0366  -15.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    2.0955   -4.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    2.6016   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540   13.1118  -15.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099   13.0817  -14.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.3490   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.4982   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1049   13.8581  -14.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3008   12.3109  -14.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.8510   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    1.1707   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7031   12.4198  -16.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4990   11.1710  -16.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.8243   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    2.2802    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363   12.4496  -18.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1187   12.6786  -17.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.4211   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    0.8613   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409   14.6426  -17.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1111   14.8228  -18.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813   14.9058  -16.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.5363   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 93  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 22  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 23  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 24  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 25  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 26  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 29  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 31  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
68972

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
triacontan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-triacontanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
triacontan-1-ol

>  <PUBCHEM_IUPAC_NAME>
triacontan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
triacontan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
triacontan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H62O/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/h31H,2-30H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
REZQBEBOWJAQKS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
14.9

>  <PUBCHEM_EXACT_MASS>
438.480066597

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H62O

>  <PUBCHEM_MOLECULAR_WEIGHT>
438.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <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 130-1-Tetradecene (14260)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.5926   -0.3704    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    0.4184   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.4939    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.3982    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.3463    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    0.4515   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    0.5242    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.4136   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.2715    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    0.4280   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    0.5423    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319   -0.4225   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204   -0.2969    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9697   -0.3389   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.8645    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -1.1657   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    0.9309   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.2062    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.9882   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.2829    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.1569   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -0.9383    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.8602    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -1.1197   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    1.2091    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.9853   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497    1.2931    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    1.0507   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -1.1877   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.9282    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.7645    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -1.0762   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752    0.9231   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    1.2154    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542    1.0804   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    1.3038    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   -0.9047    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   -1.2022   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1249    0.1991   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543   -0.8894    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -0.9604   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893    0.2396   -1.6451 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 37  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 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>
14260

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.29
14 -0.3
40 0.15
41 0.15
42 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 14 hydrophobe

>  <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>
000037B400000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.3973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18335421271078361659
11315181 36 18259708913285333393
11638347 137 15339124512165151254
12091667 2 18341896290901792129
14123256 10 18410856559639796071
14251764 18 18410575071867893522
14251764 46 18410012134725514347
14729087 3 14851597779148752751
17834076 25 18410575084663091929
18006028 8 18341894095240281921
20621476 8 15285354016124902042
21150785 3 17989205949526909239
21315763 28 18202002127089664888
22224240 67 17632574959580754062
23521765 1 18341895190350960104
246663 6 16200433585338663807
28498 318 16081083762770263906
33684 2 18260829293351968427
42788 4 18410294709678160945
4325135 7 18409166614573551415
57583515 80 14851606583678799713
8209 1 18410575084673634916

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
26.6
0.79
0.67
2.55
0.02
-0.03
-2.45
-2.63
0.05
0
-0.35
-0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.212

>  <PUBCHEM_SHAPE_VOLUME>
187.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 129-1-tetradecanol (8209)
 OpenBabel03282619383D

 45 44  0  0  0  0  0  0  0  0999 V2000
    8.8022    0.4015   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.4432    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    0.3602    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    0.4292    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -0.4609    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -0.4239    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.3984    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    0.4027    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.4188    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.4538    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    0.3942   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    0.3717   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.4707   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -0.4693   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281    0.3828   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.1544    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.0376   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.0854   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.9468    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.1255   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    1.0328    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.0675   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -1.1607    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.1144    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -1.0410   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.9744    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.1256   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    1.0569    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.0567   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -1.0425   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -1.1099    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.1384   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -1.0765    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    1.0429    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    1.0547   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    1.0424   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.0305    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -1.1203   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7239   -1.1211    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -1.0811   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -1.1232    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0176    1.0225    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9191    1.0225   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8164   -0.2547   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5952   -0.1591   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  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 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 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
 15 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8209

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
14 0.28
45 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 15 hydrophobe

>  <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>
0000201100000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.9544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18273500083469202027
12091667 2 18333450946399571211
14123256 10 18410855455838469255
14251764 18 18411700967416445915
14251764 46 18409167709790179075
17834076 25 18410575088958059219
18006028 8 17632577149655437465
20621476 8 18040432187648697855
21150785 3 18410575084663078922
22224240 67 18409165524047750202
232437 2 18342458140373323591
23521765 1 18341895190345678851
246663 6 13901910015850289749
28498 318 18412826867581874694
33684 2 18410573980856490347
4325135 7 18343301465738723173
59682541 35 9943518618254684423
67123 10 18410855477308030982
8209 1 18410855460128161794

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
30.04
0.79
0.62
0.09
0.01
0
-1.09
-2.43
0.04
0
0.07
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.469

>  <PUBCHEM_SHAPE_VOLUME>
197.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 128-1-Tetradecanamine, N, N-dimethyl (18739)
 OpenBabel03282619383D

 53 52  0  0  0  0  0  0  0  0999 V2000
    7.3889   -0.7652   -1.1954 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3373   -0.1316    0.0271 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0113    0.5841   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.2489   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -0.2560   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    0.6399   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    0.5209    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -0.1461   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -0.3640   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    0.6947    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    0.4669    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -0.3713   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673    0.4499    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.4356   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -1.1810    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    0.7326    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225    0.3406    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4626   -0.5299    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.1591    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    1.3129   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.8071   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -0.9850    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.9994    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -0.8221   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.3453   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    1.2403    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    1.2871   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.0510    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -0.7402   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -0.8643    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -0.8925   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.1250    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354    1.2115    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.4363   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    1.2233   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.0097    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -1.1566    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.8783   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    0.9450    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    1.2373   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705   -1.2160    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9058   -0.9479   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -1.9428    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387   -1.6444    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -0.6899    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    1.4819   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372    1.1976    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419    0.0886    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2431    0.8396    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623    1.1295   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4952   -1.0141   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4765   -1.3091    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3669    0.0762    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  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 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 17  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
 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 18  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
M  CHG  2   1  -1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
18739

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.75
10 0.26
15 0.26
16 0.26
2 -0.02

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 anion
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>
0000493300000001

>  <PUBCHEM_MMFF94_ENERGY>
14.7306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 18333449820306217778
14123256 10 18410573985156725889
14251764 18 18259985954990553193
14251764 46 18131070437158224365
15510794 2 17346604084309104271
155225 1 11455880383410554802
21095086 128 17894347787696905995
21150785 3 14634868652029117865
21362267 20 17822294622045698603
21362267 313 17845096173284095475
22224240 67 14908178655254902708
232437 2 18335139800391544995
23521765 1 18341895195120739541
23581129 1 18409448093834640549
246663 6 17530685407541698433
28498 318 17676485034066383351
33684 2 18410573985162007153
5283156 175 18410575080373392868
67123 10 18412544323395593029
8209 1 18411700989197302165

>  <PUBCHEM_SHAPE_MULTIPOLES>
359.58
37.47
0.91
0.74
30.65
0.07
-0.02
3.76
1.56
-0.84
0.08
-0.85
0.11
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.027

>  <PUBCHEM_SHAPE_VOLUME>
233.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 127-1-Terpineol (11468)
 OpenBabel03282619383D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.0048    0.3358   -1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    0.0745   -0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3495   -1.3107    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.3953   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    1.1674    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.1819    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -0.3236   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.9624    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.1352    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    0.6680   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.1317    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -2.0840   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -1.5423    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.5364   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -2.2907    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.2109    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    2.1454    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3333   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.8161    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    1.1174    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.5997    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -0.0583    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    1.7090   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.5528   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    0.4974   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -0.8232    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    0.8877    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.3307    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.4339   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  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  9  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
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  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>
11468

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
6
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
19 0.15
2 0.28
29 0.4
4 0.14
5 0.14
6 -0.28
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
6 2 3 4 5 6 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>
00002CCC00000004

>  <PUBCHEM_MMFF94_ENERGY>
15.4355

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272649077604823507
11062470 55 14476961185846874091
12932764 1 17603588547274585662
13024252 1 14201399395623851433
14325111 11 18411422790974611881
15310529 11 17240201053484530976
15775835 57 17895205444988708476
16945 1 18343301470049494963
20645464 45 17632571678072603178
20645476 183 18114474456109920446
20653085 51 17240763930434174972
21040471 1 18342462491338451882
23235685 24 18413392025053404075
23402539 116 17988064634781955365
23402655 69 18055903309333833869
23552423 10 17973728270292544708
2748010 2 18055348304119701065
29004967 10 14620792695717519026
3248919 1 18410293601365563006
369184 2 16732703856613526425
5084963 1 17967812743021198786
528886 8 18201720647881069579
57812782 119 16443343165339167304
8030462 33 18201725011657415542

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.94
1.23
1.1
0.62
0.18
0.2
-0.45
-0.14
-0.24
-0.09
0.45
-0.13
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.745

>  <PUBCHEM_SHAPE_VOLUME>
132.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 126-1-Sec-butoxybutane (54498581)
 OpenBabel03282619383D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.5535    0.0403   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -0.4794    0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9344    0.3548   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.2485   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -0.3382    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.1332    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.9380   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    1.8266    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.4186   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.4112    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    0.2836   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.0365    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.0990   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    1.3401   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.4275    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.0457    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.2245    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.2491    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -2.0493   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -2.5683    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.3389    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    1.9532    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    2.3821   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    2.2765   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.5114   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    0.1347    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.0269   -1.2981 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  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  8  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  6  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
  5 16  1  0  0  0  0
  6  9  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
  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>
54498581

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
033F951500000001

>  <PUBCHEM_MMFF94_ENERGY>
5.5738

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412263939293115784
12932741 1 17489297633360868602
12932764 1 17775279504181572882
14325111 11 18409166627917401906
14390081 3 18342735195933986825
20645464 45 18201445765716042479
20645477 56 18412548699519141161
20645477 70 16701748155444050910
20871998 184 18271530904808805255
23402539 116 18342729733278723735
3248919 1 18335129908501581054

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.97
1.5
0.69
6.52
0.13
-0.02
-1.86
0.31
-1.87
0.01
0.09
0
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.409

>  <PUBCHEM_SHAPE_VOLUME>
119.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 125_CID_3010927
 OpenBabel03282619383D

 81 85  0  0  1  0  0  0  0  0999 V2000
   -7.0405    0.9377   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -2.8512    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -1.2391    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.8768   -0.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8065   -0.7669   -0.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3065    0.5585    0.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6926    0.2394    0.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8417    0.6397    0.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1459    0.2740   -0.3774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6376   -0.6814    0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7869   -1.1232   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5913   -1.8303   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.5688    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -2.1593   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    1.6244    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.2933   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.1011   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.5552    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.1733    0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4541    1.8695   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -1.4822    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -0.2585   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -0.8210   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    0.5226   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.9196    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    0.7254   -0.6956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9669    1.9781   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.7153    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -1.7839   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -0.5765    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    2.6084   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    2.8764   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    3.5995    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    0.9026   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1110    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.5645   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.4135    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -2.7858   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -2.1192   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.3312    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    2.5778    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -2.8211   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -2.6618    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    2.1215   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    2.2635    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -0.5590   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -2.1474   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -3.1123   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -1.8074   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.1052    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    1.8331   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    2.8009    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.8588    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -1.6374    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -2.4728    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.1945   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.9271   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.7354   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.6871   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -1.5832   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    0.3291    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    1.1244   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.8555    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.0416    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.1207    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    0.6275   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    2.1932    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    2.8460   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712   -2.7211   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -1.8040   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -1.7775   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.7568    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474   -1.3765    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.3630    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4611    0.2443   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    2.3688   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    2.5831   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    3.9468   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -3.2491    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    4.6377    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    3.3977    1.8376 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>
3010927

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <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>
6

>  <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>
002DF16F00000002

>  <PUBCHEM_MMFF94_ENERGY>
161.7771

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.983

>  <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18342729703071567383
10595046 47 18410011074227431429
10906281 52 17774460346876287687
12107183 9 17977945683305968184
12166972 35 18409453587193121621
12236239 1 18260546697536889303
12596602 18 18187364333274025995
12788726 201 17203339896520829705
13224815 77 18131918143628019322
13533116 47 18113896027147293978
13583140 156 18114474395795444008
13782708 43 17822290145771220963
13811026 1 18408600392392990587
13878862 14 18263905726881653444
14787075 74 18412829118239709395
14790565 3 18271528696878584221
15001296 14 18199186372474030980
15183329 4 18343019974215230253
15196674 1 18413952789095383549
15788980 27 18334016069195240923
17349148 13 17846781784538447353
17844677 252 18408890611765100597
18681886 176 18202562883058310402
20511986 3 18271234023599533980
20715895 44 18053099523937771181
21033648 144 18336819909444826820
21033648 29 17385712612785428429
21267235 1 18272662233285161206
21315764 268 18261668182386176693
22149856 69 17632026290847487075
23522609 53 17914363344587882881
23559900 14 18130512925071691878
23569914 2 17393270669075475773
255183 451 17700707155622106222
3004659 81 18411981338908412036
335352 9 18342178861074019270
3411729 13 18336262448908080064
34797466 226 18060707182386582549
350125 39 18342458144610164700
3680242 22 18341052917241888723
4073 2 18041284369152668619
4325135 7 18202563973626452613
4340502 62 17895473725941975842
474 4 18410015455151998030
5104073 3 18409453566192786057
5283173 99 18335699378416298549
6036956 94 16249399570857015448
6086070 43 18116418263808026276
67856867 119 18412259545193509796
77296 10 18335985350070332575
8988823 20 18113333098757950762

>  <PUBCHEM_SHAPE_MULTIPOLES>
661.52
14.61
3.06
1.51
11.58
1.22
-0.22
2.29
0.43
-3.54
0.03
-0.2
-0.24
-0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1405.946

>  <PUBCHEM_SHAPE_VOLUME>
366.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 124_CID_467405
 OpenBabel03282619383D

 97101  0  0  1  0  0  0  0  0999 V2000
    5.7762   -0.0645   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356    2.3727    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    1.0853    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025   -2.2235   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    1.2302    0.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2781    0.8105   -0.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0133   -0.0747    0.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0281   -0.2465    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4997    0.1452    0.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4256   -0.5851   -0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2882    0.6883   -0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    1.1433   -0.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0692    2.2296   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    2.0461   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.1244    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.4761    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.5987    0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6491    1.6958   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.4673   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    1.3058   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -1.2129    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    1.9573    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    0.2027   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    0.1182   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -1.1612   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.6129    2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -0.1112   -0.2814 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7775   -1.0962    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -3.0521   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    1.3792    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    2.0888    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    2.1044   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -3.2115   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930   -3.9754    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262   -1.2667   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933   -1.2426    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149   -0.8227    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8124    0.6168   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   -1.7546   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.5315   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.1991    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.9322   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.6749   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.8739   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    3.1970   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    2.6430   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    2.7122   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.0570    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.7831    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -2.0670   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -2.1257    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   -1.5070    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    2.6205   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    1.2950   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.0023    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    3.1460   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -1.9062    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.6869   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.3262    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    2.8520    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    2.3303    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -0.1003   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    0.9296   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.6839   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5976   -0.1498   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913    0.7810   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850   -1.8938   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -0.9272    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.2436    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    1.6986    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.2457    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -0.5099   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.1080    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.8246    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -3.3701    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.3303    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    3.0398    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.5290    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    1.6821   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    2.0844   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    3.1586   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -2.8229   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -4.2780   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.7595   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.8138    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -5.0228    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258   -3.8490    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    2.8312    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -2.2492    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522   -0.5844    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072   -0.8730    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    0.7152   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    1.2942    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    0.9611   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   -1.6743   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776   -1.5078   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033   -2.7978   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 35  1  0  0  0  0
  2 30  1  0  0  0  0
  2 88  1  0  0  0  0
  3 30  2  0  0  0  0
  4 35  2  0  0  0  0
  5  6  1  6  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  1  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  5  1  6  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  6  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9  7  1  6  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  6  0  0  0
 10 42  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  1  0  0  0
 12  9  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 13 19  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  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
 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
 17 10  1  6  0  0  0
 17 25  1  0  0  0  0
 17 29  1  0  0  0  0
 17 52  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
 20 27  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 28  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
 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 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
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
467405

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.06
2 -0.65
27 0.28
3 -0.57
30 0.66
35 0.66
36 0.06
4 -0.57
88 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
39

>  <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>
000721CD00000001

>  <PUBCHEM_MMFF94_ENERGY>
173.6999

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.046

>  <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18113623361401422380
10119406 146 17894916230444546666
10670039 82 17168139005819050092
11135609 99 18341893017783538478
11135926 11 18261670381077102942
11477941 20 16515678927561311631
11505856 67 14202772595442862143
117089 54 18336270149220680043
11963148 33 18334285445339743810
11991303 11 14418140646571058928
12082328 90 18131351882444794822
12104220 1 18201721704512064289
12166972 35 18040155128305069436
12236239 1 18343584040538856337
12645989 146 18261393381477076229
13690498 29 17894905218622659565
13782708 43 18272370922648771615
13811026 1 18410288151516223248
13947934 56 18409445917235813357
14040222 275 18042143028401050340
14068700 675 18411139147256370152
14856354 85 18411698781979627893
15021287 119 17749394771375751661
15064986 266 17968669318445687259
15082195 135 17461165623479393188
15183329 4 18040994025479928722
15301273 46 13254793526367273192
15352257 5 18410291411064448718
15361156 5 17967823764260870781
15439362 3 17983580707128128365
15510800 12 17917160416406463550
16728433 281 16445572863905835501
18393751 57 16974753920399033129
18603816 31 17560506392371078999
18608769 82 18334855004993430508
18681886 176 18335413587255392344
21033648 29 14836139736452118041
21130935 74 18412261766176937922
21267235 1 18334014995052425320
23522609 53 18117589325117496020
23559900 14 18411129242823980249
23569943 247 18190174581968498762
249057 3 18260268543038929222
3004659 81 18040712576373423768
335352 9 18260267447679818078
3383291 50 18408321094654236146
3504750 166 18272646905084978175
4098825 35 18408039628641369276
44802255 64 17676755480796583111
484989 97 18409731802674692218
4918590 53 18271807955757691912
504579 68 17967521394410988895
54039377 194 18342459257729563142
6009941 240 17988645151695189921
6691757 9 14836401453925074887
999808 66 18060420218036024662

>  <PUBCHEM_SHAPE_MULTIPOLES>
779.12
23.97
3.25
1.45
37.55
1.62
-0.06
13.14
2.82
-3.93
0.3
-0.65
-0.29
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1636.062

>  <PUBCHEM_SHAPE_VOLUME>
437.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 123-1-pyrrolidinylacetic acid (414564)
 OpenBabel03282619383D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.9538   -0.1815    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.8813   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.3065   -0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.2226   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    1.1190    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.1887   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    0.8514    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.9593    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.0069   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -0.5546    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.1344   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.8577   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    1.5019    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.7121    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.9334   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.7321    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    0.6214    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.8213   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -1.3037    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    0.4601    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  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  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 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  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
414564

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
6
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.5
3 -0.81
6 0.27
7 0.27
8 0.33
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 9 anion
5 3 4 5 6 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>
0006536400000002

>  <PUBCHEM_MMFF94_ENERGY>
10.7636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131060584640514571
12897270 3 18273218607537747943
14325111 11 18341894065122321602
14390081 3 18060698364428469833
16714656 1 18202567289167209471
20645464 45 17203887465805856386
21040471 1 18270967838558437579
23552423 10 18337959969700763711
29004967 10 15719397221804904206
3248919 1 18407479959515499935
369184 2 16732985340433379249
5084963 1 18186795885524627338

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
4.12
1.2
0.78
1
0.02
0.03
-0.3
-0.14
-0.46
-0.01
0.29
-0.1
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
331.022

>  <PUBCHEM_SHAPE_VOLUME>
103.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 122-1-propylundecyltrichloro acetate (240078)
 OpenBabel03282619383D

 44 43  0  0  0  0  0  0  0  0999 V2000
    7.1894    1.8711    0.4459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    1.4966   -1.8985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.4028    0.6240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.4767   -0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -0.7714    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -0.9875   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.0792    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.6564    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.4146   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.5567   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089    0.5628    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.2107    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6217    0.2783   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -2.1213   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701    1.2686    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.8145    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0637    0.8970   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -0.0633    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    1.3751   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -2.0299   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.9095   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.9553   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -0.1079    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.3895    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.7448    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -1.4314    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.4162   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.6015   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -1.4775   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257    1.5843    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2118    0.5272    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -1.3133    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.1620    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119    0.2964   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9090   -0.7383    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -3.1706   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.9852   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4224    2.2797   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6633    1.2857    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.9542    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -2.5009   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3518   -0.0966    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983    1.6181    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1115    0.8962   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  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 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  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
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
240078

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
16 0.28
18 0.66
19 0.93
2 -0.29
3 -0.29
4 -0.43
5 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 5 acceptor

>  <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>
0003A9CE00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.2467

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894914027368448547
10066227 49 9583523114359392293
10411042 1 17907579126296494206
10666366 153 11167947931669705363
11315181 36 18273496751123258371
11638347 137 16588021277683329691
125118 31 18260832566623801149
12592606 108 8646775499460982653
13533116 47 17240756230080501538
13617811 41 15626225714737631305
13685833 64 9295289443381903267
14026016 60 15266797511671362364
14142895 15 18341330085352702087
14251757 52 18410572881861860113
14251764 18 18410012148570414887
14429380 56 18411971473616570341
14598715 104 17604133849898933205
15183329 4 17917997187050596609
155225 1 18341892999933859865
155225 6 17898301747322350436
15690457 1 10809344451431643521
16120349 18 18411695487856002893
1754908 1 16443356369087130625
1818759 1 10519981587542207701
18335252 114 18131072628266752676
20157964 124 18411138004700032858
20281389 69 18260265210081120911
20397935 70 12612746904944603512
20621476 38 8862941676147258267
20812841 46 18187922851438311514
21130990 3 11963931669575278072
21150785 3 17346596366542698143
22224240 67 17603305939081182635
23524908 199 17703802410388434412
306946 40 17458894965592978509
33532 11 9151169849139061177
4073 2 18335424578177741603
444735 82 18260553294949632317
445580 126 18412819197213240074
465052 167 7853577916016790946
59682541 35 17967819349830835201
59682541 52 15267064761431206576
60111433 81 18055351594551408080
6438161 24 11527950023860550550
67123 10 18411980257568462727

>  <PUBCHEM_SHAPE_MULTIPOLES>
384.88
30.08
2.27
0.94
61.66
0.17
0.35
19.91
-0.34
-3.87
-0.03
-1.45
0.33
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
688.511

>  <PUBCHEM_SHAPE_VOLUME>
248.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 121-1-Piperazinecarboxaldehyde (82191)
 OpenBabel03282619383D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8324    0.3588    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -0.2383   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.2741   -0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    1.1013   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -1.3321   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.3392    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.0340    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.4689    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.1833   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    1.8529   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -2.2688    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.4467   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.3984    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    2.3003   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.8096    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -1.0616    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.4513    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -1.5378    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  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
  3  6  1  0  0  0  0
  3  7  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 10  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 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 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82191

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
17 0.36
18 0.06
2 -0.66
3 -0.9
4 0.3
5 0.3
6 0.27
7 0.27
8 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 cation
1 3 donor
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>
0001410F00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.8466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337945804850700720
16714656 1 18411983563390189558
18185500 45 18264209299369791910
21040471 1 18193848041393932445
23235685 24 18339640045053345265
23552423 10 18187652370976530398
29004967 10 14923946734534463062
369184 2 17240475905779920328

>  <PUBCHEM_SHAPE_MULTIPOLES>
148.8
3.05
1.45
0.66
1.59
0.04
-0.01
0.09
0.42
-0.51
-0.04
-0.03
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.583

>  <PUBCHEM_SHAPE_VOLUME>
90.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 120-1-Phenyl-1-butene (E-isomer) (5370622)
 OpenBabel03282619383D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.4024   -0.1883    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    0.2567    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.3842    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.5080    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.1008    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.2894    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.3793   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.2889   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.1012   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.1879   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.3964    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    1.2056    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -1.3426    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.4627   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.9881    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -2.3018    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.2623   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -1.3502   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -0.5385   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    2.2926   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -1.9583   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    0.3344   -0.4289 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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 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
  6  9  2  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 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370622

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.29
5 -0.15
6 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
6 1 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051F2FE00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.2813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13262394457800617828
12032990 46 18339646753750148147
12897270 3 18411133649528744130
12932764 1 17821718438542623368
13024252 1 17313103064411237091
14144814 61 18261105262402099954
14325111 11 18410290307188892072
14993402 34 17821726147802983727
15775835 57 18041278764204600568
1986462 14 18411703175235442222
20201158 50 18060422400079533222
20279233 1 17989204854732326342
20645477 70 17203331074937338190
20871998 184 18271527619079683007
23402539 116 18272641334000490845
23552423 10 18042963362110454073
23559900 14 18343298150973529832
2748010 2 17976810205954305897
369184 2 13695582252456914993
528716 315 18260552242112542243
57812782 119 18131066039470441884
6333449 129 18413103965965694613
93112 12 18411140251320772036

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.46
1.26
0.74
5.72
0
-0.04
-0.19
-1.18
-0.88
-0.02
0.32
-0.02
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.002

>  <PUBCHEM_SHAPE_VOLUME>
115

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 118-1-pentyloctyl) benzene (20632)
 OpenBabel03282619383D

 51 51  0  0  1  0  0  0  0  0999 V2000
    0.8288    0.5988   -0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5017    1.1466    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    1.3787    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.5072   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    0.9785   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.0712    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.9018   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.4965   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.7649    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    1.0078    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    1.3475   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -1.5003    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.6800   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    0.3871   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -2.8768    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -3.0565   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    2.1492    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -3.6549    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308    0.8364    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.7930   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.2261    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.0584    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    2.4536    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    1.2193    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.5795   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.7026   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.1503   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.0849   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    2.1625    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    0.8630    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.7414   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.5977   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    1.6012    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    2.8380    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    0.7897    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    2.0990    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.2805   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    1.4930   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.9322    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.2290   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171    0.6409   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867   -0.7057   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -3.3425    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -3.6625   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    1.8338   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    3.2189    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    2.0020    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.7264    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1181    0.5607    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0021    0.3648   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2514    1.9220    0.2432 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 20  1  6  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  9  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 12  2  0  0  0  0
  7 13  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 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  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
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 19  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
 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>
20632

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.15
15 -0.15
16 -0.15
18 -0.15
39 0.15
40 0.15
43 0.15
44 0.15
48 0.15
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 19 hydrophobe
6 7 12 13 15 16 18 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>
0000509800000001

>  <PUBCHEM_MMFF94_ENERGY>
22.0624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12730499 353 18409174298776406963
13073987 5 18339367354192454193
13533116 47 18271524196734007441
13631057 29 18128250285245835079
13968360 50 18407757027956004706
17980427 23 17096374002006483879
20554085 129 18130211731989517160
20567600 254 18408601478719308908
20645477 70 18339079273149425207
21049683 118 18124008356010220880
21054139 6 18269828873820146975
21403212 168 18334006190928605600
21521239 73 17846787282476330014
21521721 280 18343303703575453264
22224240 67 18408881871253660021
22956985 138 17680414556029273738
239999 70 18340489950588905823
33824 294 18335984181881348011
4073 2 18335146389055844259
42630746 31 18411418375769460455
4340502 62 18333452036778094887
474229 33 18336265733935413416
54076057 127 18202014205144375495
5758199 1 18413672426399573865
59755656 215 18410860940511992429
59755656 520 18336256946833051414
6025842 7 18412261697336180671
621550 34 18188203222017635413

>  <PUBCHEM_SHAPE_MULTIPOLES>
391.01
16.61
3.48
0.92
23.6
4.41
0.03
-16.3
0.43
-4.73
0.35
-0.19
0.48
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
753.621

>  <PUBCHEM_SHAPE_VOLUME>
235

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 117-1-Penten-3-ol (12020)
 OpenBabel03282619383D

 16 15  0  0  1  0  0  0  0  0999 V2000
   -0.3439    1.8802   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.2497    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.5128   -0.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8882   -1.1699   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.3269    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -1.1460   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    0.4686    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    0.9570   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    0.3648   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -1.2751    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.4153   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.9033    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.2535    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.0493    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.7242    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.2550   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  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
  3  5  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
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12020

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
2
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.15
14 0.4
15 0.15
16 0.15
3 0.42
5 -0.29
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 4 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>
00002EF400000001

>  <PUBCHEM_MMFF94_ENERGY>
2.7874

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583526412097346362
16714656 1 18120383055229245933
18185500 45 18269556211546855343
20096714 4 17474676525424569901
21040471 1 17617094707502470024
23552449 11 18046889748271879507
29004967 10 18264207078892805531
5943 1 13342700566653476313

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.41
1.58
0.66
0.04
0.5
0.01
-1.27
-0.03
-0.02
-0.09
-0.03
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
205.929

>  <PUBCHEM_SHAPE_VOLUME>
78.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 116-1-pentanol, 4-amino (13107682)
 OpenBabel03282619383D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.5668    0.3299    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.5514    1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0115    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -0.6685   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2309    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.1445   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -1.0457   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -0.5540   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.0948   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.5202    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.0576   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    0.6938    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    1.9698   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.5617   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.7825   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.4808   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.8666    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.6141   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.2000    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    0.9445    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.9931   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -1.3523    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.1962   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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
  5 12  1  0  0  0  0
  6 13  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
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13107682

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
19 0.36
2 -0.99
20 0.36
23 0.4
3 0.27
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
3 3 6 7 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>
00C801E200000001

>  <PUBCHEM_MMFF94_ENERGY>
3.1043

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18261398806363675018
14325111 11 18408601444538795206
14390081 3 18113330882412342916
24536 1 17774719745156639967
29004967 10 16845577521366547694
3248919 1 17774718667436392302
369184 2 18334856095472096411
5084963 1 18410855490266824874
5460574 1 8502658108098675902

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
4.54
1.07
0.92
3.97
0.12
0.25
-0.19
-0.12
-0.6
-0.22
-0.47
0.13
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.069

>  <PUBCHEM_SHAPE_VOLUME>
101.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 115-1-pentadecene (25913)
 OpenBabel03282619383D

 45 44  0  0  0  0  0  0  0  0999 V2000
    1.2562   -0.4786    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.3579   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.4047   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -0.4694   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -0.3770    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    0.3083   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.4467   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -0.5564   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -0.3227    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    0.2898   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.5658    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312   -0.5347   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -0.2594    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6761    0.3029   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6170    0.3221    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.0159    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.2320   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.1108    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.9055   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.1550    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    0.9546   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.2588   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.9793    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -1.1641   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.8900    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.7880   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.1150    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    0.9265   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782    1.2593    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -1.0691    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.3304   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098   -0.8382    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647   -1.1011   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141    0.8319   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    1.0494    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    1.2999    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    1.1246   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -1.1325    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514   -1.2462   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -0.9784   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   -0.8124    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8079    0.3927    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8163    0.9180   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4974    0.9456    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5280   -0.2773    1.6253 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  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 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
25913

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 0.14
14 -0.29
15 -0.3
43 0.15
44 0.15
45 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 15 hydrophobe

>  <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>
0000653900000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.5037

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17704075118714368755
11638347 137 16298381341300624954
12091667 2 18113898265658094031
14123256 10 18333731316694077868
14251764 18 18408882923398880193
14251764 46 17346881147805437238
14428016 248 18261119577528753668
17834076 25 18410573989446418439
18006028 8 17060620001295379368
20621476 8 18411417301980066420
21095086 128 13479131297969587065
22224240 67 12468639438977566864
232437 2 18334576845278207490
23521765 1 18341894095139574414
246663 6 15213301919497257424
28498 318 14333413337376344156
33684 2 18410855460128168290
4325135 7 18410292510238128740
59567204 34 18041272163980052029
59682541 35 13551476977033904548
67123 10 18410574002331320335
8209 1 17775003492450469108

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
30.78
0.79
0.67
3.92
0.01
-0.02
-1.82
-2.36
0.02
0
-0.36
-0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.934

>  <PUBCHEM_SHAPE_VOLUME>
200.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 114-1-Oxacyclopropyl-3,4-epoxycyclohexane (542875)
 OpenBabel03282619383D

 20 21  0  0  1  0  0  0  0  0999 V2000
    1.5455   -0.7548   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    0.0296    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.3247   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.1146   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.6817    0.4151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9561    0.3686   -0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5580   -0.2215    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -0.4307    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.4739    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    0.4268   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.1079    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -0.7051   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -0.7354   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.6668   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    1.6997    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.4012    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    1.3278   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    0.6083    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.5161    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    0.2998   -1.3722 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  1  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  3  0  0  0  0
  9 10  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
542875

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 -0.3
11 0.1
12 0.1
13 0.1
14 0.1
15 0.1
16 0.1
17 0.1
18 0.15
19 0.15
20 0.15
3 -0.2
4 -0.2
5 0.15
6 0.09
7 -0.1
8 -0.1
9 -0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

>  <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>
0008489B00000001

>  <PUBCHEM_MMFF94_ENERGY>
11.0467

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15285355124358268338
11062470 55 18040152924537927032
12251169 10 13912327893018888411
124424 183 17748824128977523888
12932764 1 14405179526483716155
14252887 29 12685085965427608896
14390081 3 18113900433988883001
177051 138 9511166457163220977
18342897 14 13479130190020868918
190213 19 15123790686433109176
20645464 45 13767927893214543961
20645477 56 18408605830038092393
20645477 70 18130229237706970742
20724930 31 11095879380447446828
20828058 44 8790886280832048388
20871999 31 17846202372713794205
21119208 17 17132115744759553580
21293036 1 16559031605634152754
22169311 14 11458430128635067877
22485316 2 11312060928484084108
23402539 116 18411692188571981484
23402655 69 17846500296566253361
265663 24 18413383242009125842
42 15 11674877779849667481

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.37
0.92
0.84
1.39
0.11
-0.08
2.34
-0.64
-0.28
0.01
-0.07
-0.05
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.26

>  <PUBCHEM_SHAPE_VOLUME>
119.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_113-1-O-feruloyl-beta-D-glucose(13962928)
 OpenBabel03282619383D

 45 46  0  0  1  0  0  0  0  0999 V2000
    3.0768    0.7787   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312    0.5576   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -2.1333   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -2.7904    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -0.8126    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    3.4464    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.1141    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272    1.4005    0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2156   -1.2496   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    0.1888   -0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1267   -1.2313   -0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4266    1.1827    0.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6418   -1.5831   -0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7707   -0.4803    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5928    2.5876   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.0777    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -0.4337    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.2735    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.1236    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    0.8360    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -1.4490    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419    0.4601    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206   -1.8249   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377   -0.8704   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962    2.0785   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    0.2145   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -1.3604    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    1.2360    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.7733   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.4273    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    2.6111   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    2.9783   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272    0.5448    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -1.8752   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -2.6426    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    3.0870   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.3659   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.2174    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.8754    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -2.2288    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -2.8637   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -0.4742   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302    2.7661   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780    1.3684   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    2.6574   -1.4671 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 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  1  0  0  0
 10 26  1  0  0  0  0
 11 13  1  6  0  0  0
 11 27  1  0  0  0  0
 12 10  1  6  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  1  0  0  0
 13 29  1  0  0  0  0
 14 30  1  1  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  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  END
>  <PUBCHEM_COMPOUND_CID>
13962928

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
260
143
34
187
330
154
166
293
294
250
213
3
124
283
229
282
290
156
7
15
304
50
46
121
158
16
222
160
43
303
346
315
165
313
134
323
212
205
281
86
120
109
279
219
199
179
288
82
92
137
355
261
74
216
264
329
5
271
257
48
127
2
98
334
299
107
186
220
318
94
256
152
245
350
111
31
297
162
247
11
254
73
101
181
18
262
51
167
240
274
41
175
14
277
344
284
301
242
110
89
217
235
249
128
85
287
343
246
103
91
348
151
139
291
142
115
273
64
276
210
267
150
108
90
188
252
239
285
32
88
21
270
36
118
223
126
140
123
19
241
35
168
286
49
173
106
280
278
77
255
327
26
57
292
76
347
27
251
47
221
65
122
324
83
194
93
102
95
59
23
190
70
189
132
180
337
40
203
339
341
112
201
119
177
44
183
342
172
259
237
332
135
314
357
178
149
8
99
96
45
38
29
182
104
209
289
10
163
164
157
331
307
226
312
204
117
174
319
138
196
214
325
148
4
176
225
33
345
349
13
79
295
37
296
30
24
236
306
113
310
200
300
81
20
316
231
352
243
272
71
202
114
238
244
328
25
232
269
317
100
309
234
192
155
215
354
228
22
326
161
218
130
129
6
54
358
136
258
320
298
248
230
191
67
356
322
125
195
12
171
335
224
146
84
62
184
39
61
105
338
227
211
207
302
333
233
193
275
265
206
305
340
353
308
198
336
116
66
42
17
185
321
253
208
159
60
311
56
9
87
63
133
170
351
263
153
141
72
268
97
144
52
145
55
131
53
75
78
266
197
69
147
80
68
28
169
58

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.71
17 -0.14
18 -0.18
19 0.03
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
25 0.28
3 -0.68
33 0.4
34 0.4
35 0.4
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.45
5 -0.43
6 -0.68
7 -0.57
8 -0.36
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 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 19 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
00D50EB000000001

>  <PUBCHEM_MMFF94_ENERGY>
78.4483

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.07

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18335135367837778013
10299344 5 18202286918540685803
10411042 1 18194121808176205030
10595046 47 18412265047236442257
10693767 8 18128549176494727766
10835480 77 18410007749859655041
11135609 127 18342167921107403616
11315181 36 17846781810883160523
11524674 6 15697998557514450719
11719270 70 17988923340827286062
12107183 9 17763749784475985611
12236239 1 18273498961449041899
12516196 113 17704070698438523873
13668630 136 17632583738177337670
14251752 14 18410853227351777409
14528608 73 18410013273034305066
14933364 13 18407761435009058301
15183329 4 18340767049135866441
15475509 35 13685752563398218852
17834072 33 18413108385318393139
17844677 252 18411707573377080649
18222031 100 15554445197598189513
18681886 176 18272931614346174858
20157964 124 18410014368699371504
20281389 69 18187645791561289065
21315763 28 18410291424044029727
221357 26 18336266756628487268
23081809 10 17847063285754356433
23198884 109 18260266357138179811
23522609 53 17701567167004145657
23536379 177 18409730655791524611
23559900 14 18202274823617199761
23569914 2 17614790384862127989
239999 70 18343024380920793502
255183 451 18055924182774958398
29717793 49 18130793334753743734
300161 21 18335137583555424139
3004659 81 18412544288814659650
34797466 226 18059023890092920525
4073 2 18041284382117055674
4098825 35 18335419058822168029
4325135 7 18413389864642883702
44555599 121 18341903935501338281
6328613 192 18410856526034867065

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.66
20.87
2.63
0.83
13.51
0.97
0.01
1.95
5.52
-2.35
0.33
0.15
0.1
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
966.096

>  <PUBCHEM_SHAPE_VOLUME>
258.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 112-1-Octyn-3-ol (13166)
 OpenBabel03282619383D

 23 22  0  0  1  0  0  0  0  0999 V2000
    2.8463   -1.4757    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.0001   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -0.3878    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -0.9019    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.4921   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.5637   -0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4417    0.0881    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    0.8124   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    1.9365    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.0496   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -0.0790   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.2962    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.4391    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.8223    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -1.9526    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    0.4164   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.5421   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.6840   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    0.7309   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.1813    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.9480   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -2.3722   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.9337    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 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  8  1  0  0  0  0
  6 18  1  6  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  9  3  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13166

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
22 0.4
23 0.18
6 0.48
8 -0.2
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <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>
0000336E00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.0619

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16950286221635516877
12162725 195 18201441342021124889
12932764 1 17749381547139772287
14325111 11 18410575106570549039
14390081 3 18408885152798266445
15775835 57 18200876287180430573
170605 34 18336545014088786448
18186145 218 18411140212576350061
20606313 2 18412543223388469897
20645477 70 18412823556347082735
20765181 27 17894622656771140477
20871998 22 18055072056588233838
3248919 1 17346606261482839871
449060 62 18340773735740991853

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.9
1.46
0.67
6.55
0.32
0.01
1.31
-0.36
-1.78
-0.12
0.05
0.01
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.914

>  <PUBCHEM_SHAPE_VOLUME>
115.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 111-1-Octenylsuccinic anhydride (5362721)
 OpenBabel03282619383D

 33 33  0  0  1  0  0  0  0  0999 V2000
    4.1255   -1.1151   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -2.1313    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    0.4493   -0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.6415   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.2806    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.3392    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    0.2584    0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3817    1.2431   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    1.1269   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639    0.0021   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.5964   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.9093    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.1269    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.1553   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3580   -0.9505   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.6596    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.6340   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.7460    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.3042    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -1.3600   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3168    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.2930    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    2.2692    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    1.2205   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    1.6028   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    1.8857    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -0.0443   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    1.0278   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.5729   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.9382    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3095   -0.6886   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939   -0.9025    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -1.9832   -0.2804 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 13  2  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  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  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 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>
5362721

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.3
11 -0.29
12 -0.29
13 0.66
14 0.66
2 -0.57
29 0.15
3 -0.57
30 0.15
7 0.2
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0051D42100000002

>  <PUBCHEM_MMFF94_ENERGY>
1.1658

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 9943807789586046244
10447042 23 18336257972850472863
10968037 39 18335421283789209765
114248 4 17821728329936656537
12516196 113 18273213114718051937
12596602 18 16702299100932555835
12714333 28 14851603284906572005
12815109 37 18408323289555830593
13685833 64 18408325510660577811
13836976 161 18408609175632740262
14123238 8 18040716961329207137
14123256 10 18409449197646438948
1420 363 18342178877763381365
14251718 22 18113616785795734749
14617045 38 18412829092660166847
15348495 7 12463274952295533879
15537594 2 18131063840500356639
17834072 33 18342174479569307141
17834076 25 18113054943453369277
200 152 18343864394280942729
20279233 1 17531256036511640496
20281389 69 10231757782104960971
20645477 70 18336826381802409202
20767249 213 7925913682338598613
21150785 3 15936408975300767683
21267235 1 18272938198103297324
212847 35 10519980482859802306
22224240 67 18409443722275306320
23402539 116 11458429059109310881
23557571 272 17385720266491145965
23559900 14 18264485251652004681
246663 6 16702312243416235796
2767999 5 12324238369668037919
2871803 45 18261111837786221850
33824 294 18335701611725166706
351380 180 9367344838633783631
351380 3 17846493743047241279
42788 4 18410292519408500129
4325135 7 18260268564007448284
465052 167 17917996091965479901
59682541 35 18272361019102540576
6327066 14 17681848633073192276

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
16.62
1.38
0.68
21.62
0.49
0.02
3.8
-1.95
-0.78
0.02
0.11
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.789

>  <PUBCHEM_SHAPE_VOLUME>
176.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 110-1-Octan-3-ol (18827)
 OpenBabel03282619383D

 25 24  0  0  1  0  0  0  0  0999 V2000
    1.7646   -1.6777    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.3232   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3754    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.3119    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -0.2299   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.2909   -0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6042    0.4390    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.4019    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.9935   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -1.3877   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.2572   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.4448    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.2906    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    0.1916    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.3902    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.1233   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.3029   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.2326   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    0.3205    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    1.5091   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.0085   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.4058    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.0549   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.4604    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.0207   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  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  8  1  0  0  0  0
  6 18  1  6  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  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18827

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
22 0.15
23 0.4
24 0.15
25 0.15
6 0.42
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <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>
0000498B00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.5742

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18113899368510023829
12932764 1 17489290976335580825
13690532 89 9151180847928008900
14123238 8 17749391490215642953
14325111 11 18412261710157635887
170605 34 18261110772845296490
17834076 25 18410013243117324509
190213 19 16415761946252890873
20279233 1 17385730183818240171
20645477 70 18340765923591243023
20719005 15 18410855473018344933
21119208 17 17060342937213119084
21293036 1 17346600793809993960
22485316 2 18334573534475373283
23402539 116 12324235101282451627
23402655 69 18272649022187194237
3248919 1 17167875131591580269
42 15 12251897096781496237
449060 50 18260833713100156389
449060 62 18411702084303218844

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.31
1.04
0.69
4.15
0.3
-0.01
-2.26
-0.43
-0.68
0.02
-0.03
-0.03
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.57

>  <PUBCHEM_SHAPE_VOLUME>
117.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 109-1-Octadecene (8217)
 OpenBabel03282619383D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -0.5625    0.4141   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.4237   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.4765   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    0.4205    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.3590   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.4202    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.5338   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    0.4206    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    0.2533   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -0.4234    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -0.6423   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2378    0.4146   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    0.1445    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5180   -0.4198    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -0.7534    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7560    0.4641    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532   -0.0574    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860    1.2601    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.0571   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0726    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -1.0737   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.0825    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.1231   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -1.1319    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    1.0827    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.0663   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    1.0008   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    1.0183    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -1.0411    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.1069   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.1847   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -1.1908    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    1.0769    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    1.0724   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.8994   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    0.9141    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.1111   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860   -1.0431    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.2995   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -1.2921    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277    1.0000   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2406    1.1349    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    0.8134    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    0.7796   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5201   -1.0328    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5536   -1.1049   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2692   -1.3643    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   -1.4496   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983    1.0722   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7640    1.1361    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6606   -0.1510    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -0.7170    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    1.6322    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    1.9921    0.0551 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 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 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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>
8217

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.14
17 -0.29
18 -0.3
52 0.15
53 0.15
54 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000201900000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.1598

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 18410855460128161794
14251920 1 18410855455833220490
15061470 23 18409728452574015637
15510794 2 18408327678606926963
16120349 18 18335701681125261876
20812841 46 18261388975996411584
21362267 2 18042112305831102348
21362267 20 18408321116282885075
21362267 313 18264203612964896418
232437 2 18410855460492418499
23521765 1 18341895186082444534
23581129 1 18409449184756242791
33684 2 11674877792544580843
67123 10 18410855464423129095
8209 1 18410575084668366662

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
43.18
0.89
0.62
10.39
0.07
0
4.66
-1.44
-0.84
-0.01
-0.01
0
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
663.076

>  <PUBCHEM_SHAPE_VOLUME>
239.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 108-1-Octadecanesulphonyl chloride (66281)
 OpenBabel03282619383D

 59 58  0  0  0  0  0  0  0  0999 V2000
    1.6787    0.6533   -0.7719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    0.3744   -0.0570 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    1.0480   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.7954    1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4194   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -5.9750   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -8.3835   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -5.4436    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -8.4223   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -5.4054    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -8.9234   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -4.4694   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444  -10.3514   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -3.0216   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703  -11.3682   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -2.3917    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890  -11.4656   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -2.2057    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026  -11.9524   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -1.3571   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447  -13.3344   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893  -14.4156   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -7.7253   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -7.4898   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -5.8926   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -5.3427   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -9.3815   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -8.1117    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -6.0506    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -4.4506    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -9.0481    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -7.4320    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -6.4088    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -5.1091    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -8.8564   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -8.2589   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -4.8197   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -4.5253   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483  -10.6271   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571  -10.3988   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.9650   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -2.4379   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454  -12.3461   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272  -11.1151    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -3.0017    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -1.4347    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197  -12.1282    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065  -10.4929   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -3.1924    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -1.7772    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817  -11.9744   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602  -11.2316   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.7146   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -1.4061   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912  -13.5890   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841  -13.3193   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474  -14.4511   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044  -15.3944   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012  -14.2467   -0.4145 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 20  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 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 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 19  1  0  0  0  0
 17 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 21  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 22  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
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
66281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
310

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAIAAAAAAHBAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
1-octadecanesulfonyl chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H37ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VDRWNKIQBYUKGD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.2

>  <PUBCHEM_EXACT_MASS>
352.2202793

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H37ClO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
353.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

>  <PUBCHEM_CACTVS_TPSA>
42.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.2202793

>  <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_107-1-O-caffeoyl-beta-D-glucose(5281761)
 OpenBabel03282619383D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.8222   -0.7528    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -0.3996    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    2.2938    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    2.7739   -0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    0.7553   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -3.4123    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.2569   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568   -1.7236    0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    0.9375    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.0586    0.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7971    1.3176   -0.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1812   -1.1238   -0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3025    1.6230    0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4608    0.4555   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4076   -2.4840    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.1936   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.2917   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.4726   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.1057   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -1.0981   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    1.2251    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -0.7502    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    1.5729    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430    0.5853    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.0199    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    1.3952   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.2387   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    1.8676    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.3399   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -2.4479    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -2.8496    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458   -0.4435   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748    2.0644    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    2.5773   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -3.0749    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    1.2543    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.4430   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -2.1398   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    2.0287   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    2.6155    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418   -2.5847    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    0.1306    0.6488 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 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  6  0  0  0
 10 25  1  0  0  0  0
 11 13  1  1  0  0  0
 11 26  1  0  0  0  0
 12 10  1  1  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  6  0  0  0
 13 28  1  0  0  0  0
 14 29  1  6  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281761

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.71
17 -0.14
18 -0.18
19 0.03
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
42 0.45
5 -0.43
6 -0.68
7 -0.57
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 10 11 12 13 14 rings
6 19 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
005097E100000001

>  <PUBCHEM_MMFF94_ENERGY>
64.3962

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.073

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411418419220273900
10411042 1 18050004390843725402
10595046 47 18412263965084155025
11315181 36 18334858351379608989
11719270 70 17918274221358313743
11724838 91 18342734169315328142
12107183 9 17836086671721071217
12166972 35 18334861644792207605
12236239 1 18201437003777004309
12596602 18 18411136931337471907
12616971 3 17988916773837374215
13073987 5 18411982460063759449
13167372 99 18343023268065256521
13167823 11 18409445878159289843
13533116 47 18335985281261263138
13785724 45 17839187307666125614
14211702 104 17895486924783288771
14251732 16 18411982498755297339
14251764 18 18409448115378113932
14341114 176 18409732833213395037
14461889 52 18262797492296436666
14849402 71 18263646319980185132
14933364 13 18412265038499002865
15183329 4 18410292489079822873
15250474 111 18271230733681583183
15348495 7 18041286568756250825
15475509 35 16951111878001911842
17844677 252 18410297973647700981
1813 80 16877664539082312974
18222031 100 15647052676886448191
19427546 62 18191024706752092112
20281389 69 18412262835555677225
21130935 74 18411703175731912203
21197605 99 18337393854251567394
21267235 1 18411419476262166254
21859007 373 17678731238360869093
220451 1 18410296917117362463
22956985 138 14130995355532018720
23081809 10 18060697291340617693
23536379 177 18411138026517215305
23559900 14 18335419092627901704
239999 70 18272938198483573566
3004659 81 18343306946396580524
312425 54 18113623361559431435
314173 85 16370443350237924469
3421961 26 18336823083831950346
3663271 9 18413673513358174179
4073 2 18114749342395783283
4340502 62 18186798093523244962
5104073 3 18339934744761758163
8272917 22 18411419501694593862
9995097 60 18335696088143808829
9996256 80 18342455972084628743

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.08
19.62
2.48
0.76
17.55
0.68
-0.03
-0.35
4.53
-3.44
0.15
-0.11
0
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
927.971

>  <PUBCHEM_SHAPE_VOLUME>
245.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 106-1-Nonyne (18937)
 OpenBabel03282619383D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.1918   -0.3750    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.5855   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    0.3339   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.1796    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -0.6268   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.7442    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.1271    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.0020   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -0.6073   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -0.9742    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -1.0766   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.1871   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    1.2786    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.9479   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.0223    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -0.8083    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.8627   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.2697    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.2805   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.3922    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.4013   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.7602   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    0.7632    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963   -0.5773    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690   -1.1444   -0.0409 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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  3  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18937

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
25 0.18
6 0.2
8 -0.2
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
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>
000049F900000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.3642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8502653709835776485
114248 4 18260267455853053552
14123238 8 18342739624071467284
17834072 33 18335704991726960372
17834076 25 18410576184185269202
18342897 14 10303813180929154590
20645477 70 18338235952005321862
20719005 15 18410856559882460642
20767249 13 17022901250830803272
20828058 44 15697995262599014967
21119208 17 13912324585730565979
22485316 2 18334290950843257803
23402539 116 18114175328906897853
42788 4 18410575084789763916

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
11.04
0.83
0.62
1.28
0.01
0
-1.52
-0.06
-0.14
0
0
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
326.629

>  <PUBCHEM_SHAPE_VOLUME>
120.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 105-1-Nonadecene (29075)
 OpenBabel03282619383D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.3421    0.1902    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    0.4120   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -1.1890    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.5987   -2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -1.3091    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.9841   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -0.4156    3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -1.9827   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -0.5952    2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -1.6061   -3.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -2.0009    3.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -2.6079   -4.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.5234    4.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -4.0465   -4.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.6175    5.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -4.2114   -4.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -1.4043    5.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -3.7606   -5.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -4.5902   -6.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.9657    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.3747    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.5096   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    1.3987   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.4912    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.9151    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -0.1533   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.7222   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -2.3571    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.0850    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -2.5486   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -2.5648   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.5984    4.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.6355    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -2.9748   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -1.3126   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    0.1323    3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.3306    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5105   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -0.6148   -3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -2.0080    3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -2.7112    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -2.2477   -5.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.6190   -4.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -3.5091    4.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -2.6910    4.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -4.6769   -5.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -4.4449   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -2.0709    6.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.6460    5.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -5.2674   -3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -3.6513   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -2.3590    6.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -0.7751    6.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.9061    5.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509   -2.6903   -5.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -4.2022   -7.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -5.6657   -6.0432 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 20  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  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 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  2  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
29075

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
159

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAAAAAgAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonadec-1-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-nonadecene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
nonadec-1-ene

>  <PUBCHEM_IUPAC_NAME>
nonadec-1-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonadec-1-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nonadec-1-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NHLUYCJZUXOUBX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.6

>  <PUBCHEM_EXACT_MASS>
266.297351212

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38

>  <PUBCHEM_MOLECULAR_WEIGHT>
266.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC=C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.297351212

>  <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 104-1-Naphthalenol, 5,6,7,8-tetrahydro (68258)
 OpenBabel03282619383D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.6763    2.1987   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.9680    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.3520   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    1.5047   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131   -1.4098    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.4616   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.9134    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.8742   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -1.8461    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.0632   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.4227    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.7046    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    0.8193    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.7008   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.2033   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    1.8895   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    2.3457    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.7354    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -2.2825   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -2.9113    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    0.2524   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -2.1538    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    2.2899   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  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  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68258

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 -0.15
20 0.15
21 0.15
22 0.15
23 0.45
4 0.14
5 0.14
6 -0.14
7 -0.14
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_CONFORMER_ID>
00010AA200000001

>  <PUBCHEM_MMFF94_ENERGY>
20.7992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409731754954882685
12423570 1 11447645998241313219
12524768 44 18267586999090326231
12897270 3 18410855507462602870
16945 1 18410012169095828202
17844478 74 18188788230854231091
193761 8 18194401091653646579
19973954 147 18410857672220981044
21040471 1 18337953372646398948
21501502 16 18411699867910086098
2334 1 17761775473872338826
23552423 10 18189336925647672926
23559900 14 18055076459478494614
241688 4 18194401314854601379
2748010 2 18266459806408740750
369184 2 18272369810241354675
5084963 1 18273497883491255034
528886 8 18339637970346771123
66348 1 18338233765143618998

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.61
2.09
0.63
0.82
0.3
0
-0.06
-0.03
-0.48
0
0.07
-0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.384

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 103-1-Naphthalenecarbonitrile, 2-methoxy- (11217862)
 OpenBabel03282619383D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.3618   -1.5935    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    2.9037    0.0910 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3155    1.8697    0.0995 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7951    0.2916    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -0.7784    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.0121    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -1.3032    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -2.0962    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    1.6092   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.4992   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -2.3554    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.8682   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.8160   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.0623    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -1.8070   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.9340    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    2.4638   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -1.3060   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -3.3825    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    2.8918   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.0184   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.9773   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.9329   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.6919   -1.4238 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  3  1  0  0  0  0
  3 14  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 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  CHG  2   2  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
11217862

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.01
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.47
20 0.15
21 0.15
3 1.4
6 0.07
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 anion
6 4 5 6 7 8 11 rings
6 4 5 9 10 12 13 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>
00AB2BC600000001

>  <PUBCHEM_MMFF94_ENERGY>
49.4877

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18056775234216427646
10608611 8 18408882923573271661
10967382 1 18337952397688998169
11206711 2 18192148200992050143
11680986 33 18335709372329948987
13140716 1 18408606950692169779
13380535 21 18339089292553674697
13380535 76 18338508767762857234
13380536 305 18338237055051780914
13897977 150 18409444769941403637
14250199 8 18341325600763234325
14614273 12 18117263964290782109
14648413 74 18410012096112987426
14911166 2 18266742368160188799
15536298 74 18342454828879327948
16945 1 18265608780504544179
18186145 218 18340765923506417973
193761 8 18338234967692588707
20871998 184 17834118919490346067
21501502 16 18340761632628386891
22802520 49 18340503247311574062
2334 1 18410008875135474073
23366157 5 18113616811686831810
23419403 2 12340958526837658887
23463225 33 17757831130484927907
23552423 10 18337383847351274547
23559900 14 18197502814763296230
2748010 2 18335986445265828999
3071541 12 18411703162382305600
3071541 158 18263929839017521412
53812653 166 18196082240400178731
7364860 26 18342175557548076172

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.17
2.99
0.68
0.22
0.98
0.06
1.47
0.7
-2.1
-0.11
-0.15
-0.12
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.27

>  <PUBCHEM_SHAPE_VOLUME>
159

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 102-1-Naphthalene carboxamide (75244)
 OpenBabel03282619383D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7210   -1.0483    1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -1.0807   -1.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.1954    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    0.7542   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.2523    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.5644    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    2.1234   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.3068   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.6165    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    2.5503   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -1.9912    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.0573   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -0.6662    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.3271    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    2.8708   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.0189   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    1.9649    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    3.6122   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -3.0529    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -1.3902   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.7708   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -1.7138   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 13  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  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  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 12  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
 10 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
M  END
>  <PUBCHEM_COMPOUND_CID>
75244

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.8
20 0.15
21 0.37
22 0.37
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
000125EC00000001

>  <PUBCHEM_MMFF94_ENERGY>
44.9926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194402414413617136
11206711 2 18336267855707176428
12423570 1 11879592688887678448
13140716 1 18266741273170134952
13380535 76 17763174739894482670
16945 1 18338517568108668104
193761 8 18338517434991581864
20201158 50 18333726944428212435
20645476 183 16816336877277927726
20645477 70 18048586308210902095
20871998 184 18055354639122629215
21501502 16 18265895748723002570
22802520 49 17768542590253554526
2334 1 18410575059193981488
23388829 49 18341607161359832748
23419403 2 16819885199006419228
23552423 10 18189060806706079524
23559900 14 17334215625218228414
241688 4 18337953385489330544
2748010 2 18339637846051143380
63268167 104 18125436660031808693
6338986 31 18268687477212604423
81228 2 18192708938689375056
8809292 202 18047478824611848898

>  <PUBCHEM_SHAPE_MULTIPOLES>
256.68
3.89
2.52
0.76
0.16
1.08
-0.02
-1.93
-0.04
-0.15
-0.02
-0.39
-0.19
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.476

>  <PUBCHEM_SHAPE_VOLUME>
139.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 101-1-Naphalenemethanol (20908)
 OpenBabel03282619383D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.6304   -1.7888   -0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -0.2654    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.1136    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.8800   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.1492    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -1.5290    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    2.1435   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2835    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.7282   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    2.2757   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.6613    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.5350   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    1.2711    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -2.4451    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    3.0378   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.0826    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -0.9682    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.5948   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    3.2586   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -2.6445    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.6387   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -2.5280   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20908

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.4
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 7 10 rings
6 2 4 6 9 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>
000051AC00000001

>  <PUBCHEM_MMFF94_ENERGY>
35.9892

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18049443634436196897
11206711 2 18335426789304274364
12202030 40 16629973131050984798
12423570 1 9470776799106431338
12524768 44 18123195597372664846
14128692 85 18271249425083082582
16945 1 18194120707556327176
193761 8 18410013242859199465
20645476 183 17028850553382385494
20645477 70 17833822056316584567
20871998 184 18270404862940831079
21040471 1 17904765475222311520
21501502 16 18337111172672830680
2334 1 18409452517840801096
23388829 49 18268425917898745508
23552423 10 18260275131070465756
23559900 14 17766000494429131470
241688 4 18409731767845312553
2748010 2 18410293622740205204
5084963 1 18201445834345757586
528886 8 18337670802416111272
6338986 31 18268409356663465071
81228 2 18336546014958721321

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.65
2.46
0.68
0.84
0.39
-0.02
-1.24
-0.19
-0.96
-0.16
-0.13
-0.11
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
526.324

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 100_CID_14900
 OpenBabel03282619383D

 61 60  0  0  0  0  0  0  0  0999 V2000
   13.3274   -0.3745    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689    0.4763   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291   -0.3969    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5706    0.4540   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -0.4192    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724    0.4316   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -0.4416    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.4093   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.4639    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    0.3869   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -0.4863    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    0.3645   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -0.5087    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    0.3422   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -0.5310    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    0.3070    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021    1.4821   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -0.2520    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8076    0.5555   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0474   -0.3177    0.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3019    0.5562    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4502   -0.2378    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1075   -1.3068   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    0.2476   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3397   -0.7944    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3285   -1.1829   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0679    1.2847    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0567    0.8962   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8302   -1.2052   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -0.8167    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    1.2623    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584    0.8739   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319   -1.2276   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431   -0.8391    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0713    1.2400    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    0.8515   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -1.2499   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448   -0.8615    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    1.2176    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    0.8291   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.2723   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.8838    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.1953    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    0.8068   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -1.2947   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.9062    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.1729    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.7844   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.3170   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9285    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.1505    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.7621   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -1.3394   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -0.9509    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086    1.3638    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8199    0.9754   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9911   -0.8080    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2158    1.3645    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4058    0.9761   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2168    0.3496    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1562   -0.8321   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  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 23  1  0  0  0  0
 20 57  1  1  0  0  0
 21 22  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
 23 61  1  0  0  0  0
M  END
>  <UNIQUE_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)CO

>  <USER_SUPPLIED_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CO)O

$$$$
NMPC 099-1-methyldodecylamine (123297)
 OpenBabel03282619383D

 43 42  0  0  1  0  0  0  0  0999 V2000
    6.1113   -1.3509    0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -0.3309   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.4363    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.5273    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.4104   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.2319   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.3704    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.5837    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.4230   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -0.1130   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5891    0.3358    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -0.4867   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.8157   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064    0.2776    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.2409    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -0.6464   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.7358    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.3556   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.4457   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.8271    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.7250   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.3208    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -1.1508    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.5367   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    1.2877   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.6824    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.5231   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579    0.8656    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.7815   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -1.3178    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.3611   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.2481   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    0.6565    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -0.7509   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -1.4241    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.0884    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533    0.3395   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.7396   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -2.0237    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986   -1.7807    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853    0.5237    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1453    1.2098   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9771   -0.3263   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  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 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 13  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 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
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123297

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
10 0.27
39 0.36
40 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 14 hydrophobe

>  <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>
0001E1A100000001

>  <PUBCHEM_MMFF94_ENERGY>
-6.1679

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18343020000232849959
11315181 36 18060705013871170659
12091667 2 18409449194453875345
13533116 47 18187075118945537930
14123256 10 18260547827202601617
14251764 18 18273216387282417977
14251764 46 18410575093253013513
17834076 25 18410293613997166317
18006028 8 17418374697027016913
20281389 69 18335419062574141157
20621476 8 17240761761834327975
21130983 4 9007055777127032735
22224240 67 14996283642938095553
23035841 295 18201999932783181191
23402539 116 17989201560191684789
23521765 1 18341895198940894701
28498 318 18410292480131276519
33684 2 18410855460128161794
42788 4 18341895194830660665
57583515 80 18407761443862600795
59755656 520 18259979401572774415
8209 1 18343584049096655228

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
24.24
0.9
0.65
10.57
0.09
0
-0.36
-0.93
-0.78
0.04
-0.07
0.01
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.925

>  <PUBCHEM_SHAPE_VOLUME>
184

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 098-1-Methylcycloheptanol (77376)
 OpenBabel03282619383D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.0044    0.5208    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.0067    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.1478    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.1750   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -1.5488   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    1.5364    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.7414    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.7152   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.5161   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.0267    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.9147    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    2.0669   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.9708   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.4910   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.6018    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.4646    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.5889   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.2281   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.7829    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    1.1919    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.7565   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -1.2713   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    0.2924   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.9575   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.9049    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  9  1  0  0  0  0
  3  5  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
  4 13  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  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77376

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
25 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
7 2 3 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>
1

>  <PUBCHEM_CONFORMER_ID>
00012E4000000005

>  <PUBCHEM_MMFF94_ENERGY>
19.8006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16153431670605973452
16945 1 18333168366877800142
18185500 45 18342171120583017894
21040471 1 18192432085371469476
21922407 69 17418375834818491858
23235685 24 18335143149690601732
23552423 10 18261673645394432358
241688 4 18338789022847608080
2748010 2 17903922497748756492
29004967 10 18114191816991051864
5084963 1 18340755005551780498
66348 1 18265615579273938078

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.87
1.64
0.92
0.04
0.01
0.02
0.06
-0.22
-0.5
0
0.45
0
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.405

>  <PUBCHEM_SHAPE_VOLUME>
109.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 097-1-Methyl-6-methylenebicycloheptane (564534)
 OpenBabel03282619383D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.5724    0.7298   -0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2532   -0.2407    0.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6299    1.0216   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -0.1017   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.6113    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0823   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.5326   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    1.9723    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.3196   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.0571    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    2.0607   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.7015   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.2236   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0404    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.7783    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -2.4309    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.7004   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -2.2720   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.7189    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    2.5242    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.6518   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.0131    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.0441   -0.8446 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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  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  7  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  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
564534

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
2 0.14
22 0.15
23 0.15
3 0.14
6 -0.31
9 -0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_CONFORMER_ID>
00089D3600000002

>  <PUBCHEM_MMFF94_ENERGY>
17.0997

>  <PUBCHEM_FEATURE_SELFOVERLAP>
14.521

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18054226518617558549
12423570 1 15798781136796843829
13024252 1 13479137895308183806
137420 1 11984217073936462201
16945 1 18271801294073549822
18185500 45 18260535732305748678
21040471 1 18124318207466524976
23552423 10 18042403698091928774
29004967 10 17984139545874843706
369184 2 16917064430536655566
5084963 1 18041000596389520716

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.36
1.79
0.99
1.56
0.14
0.01
-0.23
-0.3
-0.82
0.25
-0.11
0.04
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.835

>  <PUBCHEM_SHAPE_VOLUME>
105.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 096-1-Methyl-4-(6-methylhept-5-en-2-yl) cyclohex-2-enol (11557520)
 OpenBabel03282619383D

 41 41  0  0  1  0  0  0  0  0999 V2000
    1.1583   -0.7121    0.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2359   -1.8339    0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2186    0.4236    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -1.2494   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.3389    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.5735    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -2.9488   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.1178   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.1641   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.7667   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    2.1783   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.3613   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    0.8722   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.0695    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    2.1402   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2952   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.2588    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    0.0453    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    0.8462    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.8472   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -1.9034    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.6141    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.1922    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.2309    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.1702   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.5641   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -3.5156   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -3.6706   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.4588   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.5229   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.0683   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.6260    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    2.9674   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.7804   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.1957    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    1.7269    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    1.5264   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    0.1275    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    2.0029   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    2.5769   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.8685    0.3032 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  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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  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
  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 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  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 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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>
11557520

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
29 0.15
35 0.15
4 0.14
6 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 5 10 12 hydrophobe
6 1 3 4 6 8 9 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>
00B05A900000003F

>  <PUBCHEM_MMFF94_ENERGY>
16.4149

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17968657116401316809
10498660 4 18334286561824726381
10608611 8 18339079414266102442
10681291 71 18410300224295018593
11046707 91 10231769889153317408
11715629 250 18335414622068093533
122479 349 18261113027529189914
12363563 72 9799414459575833429
12500047 106 18198060477078309870
12730499 353 18410865334938892867
13081056 2 18336267855912904389
13464514 151 18266466403468276074
14123255 52 18409727357161585263
14252887 29 12396297024172582402
14415576 193 18410856521138214271
15196674 1 18410292523376263917
15279308 100 18269837674076306074
15422964 175 8141819290914875650
15775835 57 18413107260311079791
1741750 31 18337669827527295234
17834072 32 18337112387895933036
1798214 55 18408882940784769901
18186145 218 18201731651518839938
20621476 66 18263647424076631676
20645477 56 18197783412790347954
21250096 35 8934998170504682021
21524375 3 18408879637939231499
21652331 79 18335420145496659085
221357 26 18272369716179673485
231179 274 18187642466607482677
23402655 69 18130790074567617292
23559900 14 18202285806276011790
25 1 18411981342897664603
3060560 45 18129940074786201599
4028521 119 18335976502659320469
474 4 18409449172282830113
568465 68 12973873836544207916
633830 44 18411979144001055519
6430166 295 18408879651003007282
6442390 28 18261401065559184243
76465 3 10735613366320814468
7808743 9 18263362667143364156

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
9.15
2.74
0.85
5.91
0.64
0.08
-7.18
-1.07
-0.71
-0.34
-0.08
0.04
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.181

>  <PUBCHEM_SHAPE_VOLUME>
187.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 095-1-Methyl-4-(1-methylpropyl)benzene (519195)
 OpenBabel03282619383D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.9063    0.3886    0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7355   -0.4806   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.2233    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.8634    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.5478   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.2471    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.9752   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.0776   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.3957   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -0.3991    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -0.2391   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.0853    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.2275   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.2682   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    2.2424   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.9981    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.4917    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    0.9184   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.5007    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -2.5432   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.2710   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -2.2643    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.6515   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.7671    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -1.0571    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.4792   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    0.6848    0.0051 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 12  1  1  0  0  0
  2  7  1  0  0  0  0
  2 13  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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  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  9  2  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
 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>
519195

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 0.14
18 0.15
19 0.15
23 0.15
24 0.15
3 -0.14
5 -0.15
6 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 7 hydrophobe
6 3 5 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>
1

>  <PUBCHEM_CONFORMER_ID>
0007EC1B00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.5711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17418370328702099275
11471102 22 15482398641515714942
11543360 7 18270133408597550084
11769659 78 18342172246223522406
12138202 97 17845366661697546021
124424 183 17059489621874504324
12500047 106 18200026227221310805
12716758 59 18130229233632938513
12932764 1 18335137566196193912
14128692 85 18115864268829742375
14993402 34 17894345596704578142
15775835 57 18041282054281613061
16945 1 18410288099275008641
17844478 74 16773801419405903073
18534176 82 17917992733222186153
19026448 4 18060700572563821256
19026448 5 18410858742121472924
20201158 50 16630529513962467287
20715346 28 16988547018431587432
21061003 4 16128665179426910459
23402539 116 18129935685930914133
23402655 69 16371266875989400727
2748010 2 14763189416007527208
29004967 10 15769782350795761234
5084963 1 15286221599392080537
528886 8 16805322184380872889
63268167 104 17095518487359828424

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.99
1.39
1.16
1.81
0.1
-0.1
0.81
0.61
-1.63
0.05
0.33
0
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.916

>  <PUBCHEM_SHAPE_VOLUME>
129.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 094-1-Methyl-3-propylbenzene (14092)
 OpenBabel03282619383D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.8097   -0.0291    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    0.2060    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.2619   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.8705    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.6502   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.5030    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -0.4667   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.6469   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.7234   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.8008   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    0.8268    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.8903    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.1396   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.5938   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -1.8820    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    2.3501    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    0.4103    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3373    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.6312   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.8320   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.7333   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -2.7006   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -2.0120    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -1.5909   -0.8152 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  6  2  0  0  0  0
  3  7  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  8  1  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  9  2  0  0  0  0
  8 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>
14092

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
15 0.15
16 0.15
2 -0.14
20 0.15
21 0.15
4 -0.15
5 -0.14
6 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
0000370C00000002

>  <PUBCHEM_MMFF94_ENERGY>
17.7657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18260816116650754479
12032990 46 18337955717862423779
12138202 97 18265607693692864607
12716758 59 18339920398885134874
12897270 3 18410291398105258494
12932764 1 17967809414748858408
13024252 1 17022912228672396281
14128692 85 18335705004379850957
14911166 2 18337660950172759981
15219456 202 18059846312016403928
161256 15 18195240250790414921
16945 1 18337659824590673769
20201158 50 18060138696114983798
20281407 28 18273218607801758282
20645477 70 17616800472711608631
20871998 184 18273497879222817615
20871998 22 18123187063615643107
20871999 31 18334289881654740951
21040471 1 18121485861387302817
21061003 4 16988846081499841698
22213442 358 18341331205621793308
23402539 116 18334569144981873750
23552423 10 18187925131142558216
23559900 14 18270675347924484290
2748010 2 18193257801587733277
29004967 10 16917066655139713528
528716 315 18335147487797312558
6333449 129 18341611482033570500

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.26
1.66
0.73
5.18
0.19
0.01
-1.95
-0.86
-1.45
-0.07
0.17
-0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
412.851

>  <PUBCHEM_SHAPE_VOLUME>
118.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 093-1-Methyl-3-phenylindole (610176)
 OpenBabel03282619383D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.6836   -1.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -0.1741   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.1925    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    2.3958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    1.5861    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.0360    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.0360   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.2395    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.2396   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.3773    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.6992   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.4322    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -2.7833   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.7383   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.7834    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    3.4770   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    2.0440    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.1397    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.1396   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    0.3470    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    0.3472   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820    0.5921    0.0001 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
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  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 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
610176

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 0.05
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
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.05
4 -0.15
5 -0.3
6 0.05
7 -0.15
8 -0.15
9 0.26

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
5 1 2 3 4 5 rings
6 2 4 7 8 10 11 rings
6 6 12 13 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>
00094F8000000001

>  <PUBCHEM_MMFF94_ENERGY>
40.2768

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341622490008500033
10608611 8 18187641384513373965
10967382 1 18410855464787249380
10980938 120 18410853269890058660
11031198 65 18335143110956580228
11471102 20 18410292514712515356
11543360 7 15553888926445916304
11640471 11 17703242757899043441
12236239 1 17703790310526388481
12553582 1 18051697637838007374
12654215 9 18334007281481182884
13009979 54 17559680537967047507
13134695 92 18336821970970885470
13140716 1 18266174118649381168
13581323 91 14851599994776909609
13583140 156 16516786229964725896
15219456 202 18113337501035950219
15309172 13 18336829800474719721
15342168 16 18263654020676744141
15442244 35 18125444103015194409
15653759 3 17095240345457321353
15775835 57 18201721794706071685
16752209 62 16415468364517578471
16945 1 18410856560019617190
1813 80 17770795511143706446
18186145 218 18342182210352262476
18219364 16 18263650721751243329
19049666 15 17678168305012043165
19784866 34 18270679908446848048
200 152 18272365425849891839
20279233 1 17748545935630075427
204376 136 18265052620831120744
20510252 161 17549823734209312394
20645476 183 17846210094764429175
20645477 70 18337381643959575791
20715346 28 17822015306808651887
21041028 32 18196378009086053208
21499 59 18340204218845612212
21524375 3 18197214956578096174
21639500 275 18339632421322825709
22096605 113 18337944684064702821
2255824 54 18342177726406736774
22854114 111 18411139155671737633
231179 274 18114456833800920108
23175994 123 18119252753028878455
2334 1 17906171007712516372
23557571 272 17385728019555577789
23559900 14 16733263439407981506
23598291 2 17988638545771757591
25 1 18409448124189542532
2748010 2 18121789593142705252
3060560 45 18342457041257231238
350125 39 17832995218675421784
474 4 18341331209669139680
6049 1 17822579300444264789
633830 44 18129678507093631988
7364860 26 18412826859118663934
7615 1 17846212211998552945
77492 1 17703789202345730823
81228 2 17258209666973895266
81539 233 18259987102158251726
8272917 22 18342182116137132679
84936 182 17987793141436439296
9981440 41 16407853378580170056

>  <PUBCHEM_SHAPE_MULTIPOLES>
324.29
7.09
2.23
0.98
4.44
0.65
0
-1.59
0
-3.19
0
1.09
-0.05
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
723.131

>  <PUBCHEM_SHAPE_VOLUME>
175.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 092-1-Methyl cyclopropane methanol (137701)
 OpenBabel03282619383D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0123   -0.3174   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    0.2014    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.8191   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.5872    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -0.1171    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    1.6395   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.4782   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.7542   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -1.3679    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -0.0904    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.6810    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -1.0372    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.9852   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    2.2560    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.8310   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.5293   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
137701

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.1
16 0.4
2 -0.19
3 -0.2
4 -0.2
5 0.38
6 0.09
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>
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>
000219E500000001

>  <PUBCHEM_MMFF94_ENERGY>
12.3647

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294992553551185579
20096714 4 17977953706241800360
21040471 1 17763183943956962224
24536 1 18200607980831749955
29004967 10 18409170991150533163
5943 1 16118597948136810234

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.86
1.27
0.88
0.75
0.68
0
-0.54
0
-0.27
0.15
-0.08
-0.13
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
222.492

>  <PUBCHEM_SHAPE_VOLUME>
75.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 091-1-Iodo-2-methylnonane (537317)
 OpenBabel03282619383D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -3.6557    2.6295    0.1134 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -1.2977    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.4967    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.6555   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -0.2177   -0.3926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9149   -0.4794    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.1385   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.7866    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.6324   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.3386    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    0.8860   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2839    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.7149    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -2.1626   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.0385    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    0.3258   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.2785   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    0.2491   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -1.4545    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.1543    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    1.1054   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.5071   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    0.3485    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    1.0512    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -1.0020   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -1.4341   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    0.1894   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -0.6158    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    1.0290    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    1.8542   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413    1.0244   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    0.1984   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  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 25  1  0  0  0  0
  9 26  1  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
 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>
537317

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
171
20
362
310
266
33
395
390
342
19
53
68
194
61
422
428
13
377
407
117
268
245
51
236
313
90
199
8
427
83
297
88
22
381
6
421
192
165
404
74
151
48
331
125
354
298
99
243
26
82
353
332
5
212
376
121
181
246
232
55
142
21
263
43
170
393
174
3
301
91
224
221
80
347
127
172
18
222
14
424
28
112
262
78
183
9
374
169
226
159
50
389
355
2
71
189
299
405
77
288
281
336
116
220
201
137
24
387
54
418
86
409
60
155
148
388
210
412
108
85
42
206
234
113
110
129
158
274
218
213
402
30
140
76
11
23
109
67
208
378
135
179
31
303
316
233
166
141
10
372
363
252
92
358
16
373
114
167
204
34
413
270
191
59
320
35
126
70
380
150
335
398
267
319
197
97
394
161
25
359
326
87
106
278
27
425
308
240
214
52
269
370
258
391
280
255
139
4
327
130
307
205
318
251
29
32
176
305
321
343
17
157
96
420
344
143
379
340
168
196
122
403
15
138
63
56
386
216
144
160
72
7
302
330
314
254
128
152
334
408
257
423
184
107
38
360
46
333
185
241
153
396
175
147
100
279
227
366
351
120
306
397
256
64
89
115
346
223
39
164
419
337
312
338
84
215
131
145
118
410
292
315
180
119
329
304
173
65
417
40
399
235
276
392
79
111
134
47
349
133
219
12
406
198
323
348
62
273
187
132
44
371
365
57
41
352
154
322
289
225
98
341
237
385
384
149
293
239
202
339
383
275
45
49
411
296
283
368
345
209
94
146
195
311
102
416
244
242
95
203
247
328
401
81
317
260
69
400
73
291
93
182
350
104
178
58
295
357
37
249
163
294
190
286
361
124
375
259
36
264
277
265
414
193
284
253
211
248
356
177
105
123
325
66
285
309
231
75
369
271
103
207
136
186
261
101
382
364
290
230
162
156
426
228
229
238
188
217
367
287
272
324
200
282
300
415
250

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.19
8 0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 11 hydrophobe
1 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
000832E500000001

>  <PUBCHEM_MMFF94_ENERGY>
5.4895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 9367339332237900777
14123255 352 18336265647888679860
14123255 52 18265334997830169425
14123260 362 18335146392327580748
14251710 61 9510876181593058809
14251764 75 17838343982300745841
15501527 16 18411986840577252872
15775835 57 18337672993155569169
17834072 32 18338519625367088505
18186145 218 16702294663540287970
18915474 69 11023815185229511888
200 152 14117804613370285066
20112054 13 17968384442055285969
20300324 65 18201435904502649415
20621476 91 9582946888529885652
20645477 56 18202008732801925219
20645477 70 16845025524270821942
20711983 171 18341609265872520405
20767249 213 17240758519044524319
20828058 44 11097851895823198368
20871999 31 17774994679452020861
22485316 2 9727639392887079190
22926399 65 18342176635431997384
23402539 116 18341887541536868031
23402655 69 18130507431386292848
23557571 272 17846785113259518517
23590187 32 18339644413014389137
23590187 49 18339081480456991345
3268164 11 18131622396612283837
4028521 119 18201719505388380193
57483677 103 18335704910070048421
59345605 10 9079107839758753940
59345606 38 18264768766727631109
8199 26 18266460910511189641

>  <PUBCHEM_SHAPE_MULTIPOLES>
238.31
10.6
2.12
0.92
12.04
1.18
-0.02
6.19
-1.85
-2.88
0.08
-0.28
-0.03
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.596

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 090-1-Hydroxyl-1,7-dimethyl-4-isopropyl-2,7-cyclodecadiene (5367550)
 OpenBabel03282619383D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -0.9317    0.9906   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.0941    0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7897    0.7471    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.3353    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.4744   -0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2678   -2.1205    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.9533    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.6089    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.5030    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -0.8245    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.2487   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -0.1178   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.1484   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -1.6859   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.9139   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -3.1010   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.0049   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.8451    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.2992    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -1.9403    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.6787    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -3.1321    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    1.1287    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    0.5441   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.1107    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    2.0536    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -1.3060    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -0.7852    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -0.4254   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.4348   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.0109   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.1316   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.5876   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    2.8316    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.8628   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    3.3812    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    3.5365   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    2.9381   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -4.0941   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -2.6401   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -3.2415   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    0.9896   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  3  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 12  1  0  0  0  0
  3 13  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  1  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  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 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  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 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>
5367550

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
11
1
12
7
3
8
4
10
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.28
14 -0.29
16 0.14
2 0.14
23 0.15
26 0.15
35 0.15
42 0.4
5 0.42
6 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 3 12 13 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>
0051E6FE00000005

>  <PUBCHEM_MMFF94_ENERGY>
33.0222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18270398433348363448
12173636 292 18411698777073549285
14251711 518 18264756826138124258
14251745 187 17476918429660148200
14817 1 9149497341064973494
15490181 7 18337940260127211736
15775835 57 18188216407450851228
16945 1 18261387853790830187
17990270 104 17834670496613129715
19868273 325 17905885130035813074
20511035 2 17978761576821438019
21041028 32 17182793597388998643
21160774 45 18338509845857690295
21501502 16 18120083988594115593
22802520 49 18051703431848350082
22889148 1 18125693876790697614
2334 1 17617372230945647400
23419403 2 17041829231496714483
23559900 14 18202845457852643224
238 59 17830419853432554533
241688 4 16108105020862922483
2748010 2 18268143150237138234
2897 32 18408316692116896426
3060560 45 18263921034387676052
353137 74 18189329250646597104
44154327 71 18408042914190968045
559249 180 18335423410257340486
81228 2 18050844721603595858
8272917 22 17764872390591895473
90525 40 18337389340155653165

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.36
3.45
1.18
2.38
0.79
0.01
-1.64
0.67
-1.07
0.85
0.08
0.21
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.909

>  <PUBCHEM_SHAPE_VOLUME>
194.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 089-1H-Indene-1-methanol, alpha.-methyl-, acetate (539704)
 OpenBabel03282619383D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -1.5762    0.2581    0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9491   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.2283   -0.7206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3611   -0.5513   -0.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1330   -0.2538   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -2.0269    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.5036    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -1.6124    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.5636   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    0.7550   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.2537    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    1.5245   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.2764    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9616    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    1.7615    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8800   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    0.0946   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -2.8557    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.0194    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.9595    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.1417   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -2.4041   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.9471   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.0660    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    2.3239   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    1.8873    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    2.4711    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0914    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    2.3216    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  6  1  0  0  0  0
  3 16  1  6  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 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 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  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>
539704

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.06
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
3 0.28
4 0.28
5 -0.14
6 -0.29
7 0.03
8 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 3 5 6 7 8 rings
6 5 7 10 11 12 13 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>
00083C3800000002

>  <PUBCHEM_MMFF94_ENERGY>
38.2417

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.309

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18335984155752692210
10498660 4 17417250918992566641
11221954 11 17628347483258912840
11471102 22 16950270806866009644
11640471 11 18410851049407953273
12491281 212 18341899631732207648
12633257 1 15719112448436430133
13538477 17 18343007892203311735
13693222 7 18341333310081954217
13764800 53 18131080341827621323
13839132 238 17989490718643263844
15309172 13 17458337593778531390
15490181 8 18188494687035690846
15775835 57 18410571794723723272
16945 1 17385713695407330382
17357990 137 18128543652142586209
17834072 14 13552040017693160347
19837323 101 18200605824547359078
20361792 2 10519989244429425705
20510252 161 17612035180277746330
20671657 1 18199193884044985415
21524375 3 18411140250893523590
21713013 43 13614229400214290973
21731516 1 7997675490030838937
22802520 49 16629980857533560860
230 275 18337679611246413545
23402539 116 17915727880918356398
23557571 272 17273972626346685535
276578 36 18335713714721109872
305870 269 18335137579249920130
430814 3 18408889537706674582
568465 68 15719382945713687048
7364860 26 18199186183274281214
77492 1 18336534006087684814

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.41
2.03
1.44
1.61
0.25
0.14
-3.23
0.36
0.55
0.37
-0.03
-0.14
-1.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.687

>  <PUBCHEM_SHAPE_VOLUME>
165.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 088-1H-indene, 2,3-dihydro-1,1-dimethyl (593867)
 OpenBabel03282619383D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.1277    1.6572   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.0991   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.4318   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7740    0.4464    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.7187   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    2.8570   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.0597    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.3858    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -0.8449    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.9540   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -0.8542    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.0160   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.6857    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.2809   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.5965   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -0.9103   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    3.2519   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.5869   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.6699   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    2.8229    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.2196    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.4801    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.2778    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.4628    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -2.8558   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.9207    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -2.9728   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.9538    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -2.1194   -0.6450 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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  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 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 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>
593867

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
4 -0.14
5 -0.14
8 -0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
3 1 6 7 hydrophobe
5 1 2 3 4 5 rings
6 4 5 8 10 11 12 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>
00090FCB00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.3396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17831866020217826245
12138202 97 17680981903479949463
12423570 1 11031911949927513661
13024252 1 14709207608072181124
13380535 21 17838912434090461198
14817 1 16892227506204736705
15001771 113 18338243669285514545
15501101 241 18190744326659862575
16945 1 18191018108869883878
17990270 104 18334856173003190307
20588541 1 18195800769834369381
20645476 183 16821115307689226822
20645477 70 17973998742244161615
20871998 22 18412271618273128703
21061003 4 18342170098338512610
2334 1 18410851062182039998
23388829 49 18271242836793031159
23419403 2 18055318488546773545
23559900 14 17119730576210090094
241688 4 18264210210008275960
2748010 2 18339627980431980910
276578 36 17619363433951061041
5255222 1 17762611094204059621
528862 383 17974565002830735009
81228 2 18122911923625847843

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
3.54
2.89
0.95
1.05
1.23
-0.13
-2.66
-0.58
-0.16
0.09
0.19
0.42
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.48

>  <PUBCHEM_SHAPE_VOLUME>
145.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 087-1H-Indene, 1,1-dimethyl- (29160)
 OpenBabel03282619383D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.5296   -0.2968    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.3649    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    1.2123   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.9359    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -0.9273   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.9265    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.8971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.4716    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.1560    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -1.2585   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.0442   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.6793   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.0040   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -0.7914   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.4845   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.7909    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.0031    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -0.4831    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    2.9676   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -2.4794   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    2.1597    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -2.1092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.1869   -0.0005 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  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  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 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
  8 10  1  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 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29160

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.15
11 -0.15
12 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.29
4 0.03
7 -0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 5 6 hydrophobe
5 1 2 3 4 7 rings
6 2 4 8 9 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>
000071E800000001

>  <PUBCHEM_MMFF94_ENERGY>
33.6856

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409166597662772732
12423570 1 16739458384366300653
12524768 44 18052822442316335510
12897270 3 18411131454853242502
13024252 1 17968380035323693389
14128692 85 17629746031931366271
16945 1 18338799038864283972
18185500 45 18270955868384447991
21040471 1 17906170651051012644
23552423 10 18334296439985340588
241688 4 18126555954067973155
2748010 2 18410573972525226628
29004967 10 18335146435250704752
369184 2 18410854326267358224
5084963 1 17989200482033593394
528886 8 18410570690948471555
8030462 33 18335421248991634670

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.47
1.8
0.91
0.89
0.38
0
-0.65
0
-0.02
0
-0.62
-0.27
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.969

>  <PUBCHEM_SHAPE_VOLUME>
120.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 086-1H-Imidazole-2,4(3H,5H)-dione, 5-phenyl-5-(2-pyridinyl)- (243331)
 OpenBabel03282619383D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.1650   -1.0318   -2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -3.8022    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -1.4754    1.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -2.7008   -0.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.2062    1.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.4533    0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2789    0.3503    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -1.3948   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.4264    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.7820    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.1503    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.2820   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.3904   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    1.8820    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    1.0136   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    2.1710   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    1.8137    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.9841    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.9702    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.2571    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -3.5023   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    1.2141    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -0.3314   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    1.5509   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    2.5045    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.9589   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    2.9352   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    2.3827    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.7880    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361    2.5671    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243331

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
7
8
9
10
3
2
11
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.49
5 -0.62
6 0.65
7 -0.14
8 0.57
9 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_CONFORMER_ID>
0003B68300000001

>  <PUBCHEM_MMFF94_ENERGY>
53.524

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.671

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265890263786041012
10165383 225 18265922218237812792
10922049 32 18341341036501227485
12326174 3 17983581801500835063
12532896 13 18340477958733909256
12730499 353 18267028267665669561
12788726 201 17979900928444187723
13132413 78 17184467616716470648
13134695 92 17402301808012673669
13294875 104 18128233624460857128
13464514 151 17908155277913123428
13681431 1 17621033157947441999
14178342 30 18044122145062395089
14817 1 12335312757524398502
14955137 171 17984695615449419162
15309172 13 18408885139771342553
15490181 7 18412255121350769295
15906896 17 18267019646885311782
16945 1 18191312790871055592
18186145 218 17989212529438399384
19765921 60 18272924999378984305
20600515 1 16964873648248726808
20645476 183 18334861653560957448
20711985 344 17979341277294824586
21524375 3 18342452629882569685
21731228 192 18409445894922310904
23227448 37 17974860763233403524
23419403 2 17195224417959463103
23557571 272 17617085245969423120
23559900 14 17679032495645610533
25 1 17988372481027097072
298252 57 17346597460904784116
31174 14 17978518538055561689
3729539 64 17977691735529499590
427121 178 18266764457429862073
458136 41 18264225620530502977
633830 44 18059864921777829457
6442390 28 18337966661491438995
68419 9 17626338507805012631
7364860 26 18049158865430482363
81228 2 17978782738035277043

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.33
5.02
3.36
1.54
0.36
3.48
0.35
-5.6
-0.5
-0.37
-0.72
0.05
0.31
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
805.848

>  <PUBCHEM_SHAPE_VOLUME>
194.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 085-1-Hexyl -2 nitrocyclohexane (544017)
 OpenBabel03282619383D

 38 38  0  0  1  0  0  0  0  0999 V2000
   -2.3986    2.6229   -0.7546 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.8734    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.7153    0.0896 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.3032    0.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2659    0.3247   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399   -1.8062   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -0.4066    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    0.3739   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -2.5314    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.8926   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.2505    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4078   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -0.2395    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518    0.3672   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -0.2553    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -0.2083    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.3654   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -2.3028    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -1.9552   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    0.0329   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.3093    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.4438   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.2929   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -2.5143    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -3.5841   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -2.0232   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -2.4028    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.1533    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.3152   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.4783   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.3193   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.3142    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.1411    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.2524   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    1.4442   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014    0.2155   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -1.3271    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -0.1245    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  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 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  6  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 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  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 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 28  1  0  0  0  0
 11 29  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 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  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
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
544017

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.52
2 -0.52
3 0.8
5 0.24

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 15 hydrophobe
1 2 acceptor
5 8 11 12 13 14 hydrophobe
6 4 5 6 7 9 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>
2

>  <PUBCHEM_CONFORMER_ID>
00084D1100000001

>  <PUBCHEM_MMFF94_ENERGY>
13.0745

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334863818324331224
10912923 1 18040433305168363320
11315181 36 18334857247309282808
12091667 2 16588021300080967892
12107183 9 17829599562313717434
13167823 11 18334009498138183154
13288520 33 18339360867916039983
13403585 85 18342731962498839896
14508225 48 18266726060596582221
15042514 8 18267306628116240527
17834072 33 18260831548969408820
17844677 252 18342182198211152536
19489759 90 18413385437006192626
1986462 14 18413109468045647764
20300324 65 18409449227948684282
20510252 161 18342459235869279763
20645477 56 18412266099197675944
20645477 70 16916513549979491574
21426921 1 18410009940150310933
2297311 6 18270691960129978542
2306618 200 18201446886691879755
23380061 127 18410572903157335278
23402539 116 18341607153081186895
23532345 12 18260832635474822036
23557571 272 18201445770227476052
23559900 14 18268137828973319928
4214541 1 18411136931453548348
5104073 3 18412260649828196360
559249 180 18335696093024559090
573450 72 18261663814678424762
6327066 14 17898280611419021645
77779 3 18410293623425851486

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
11.03
2.26
0.78
23.54
0.35
0.09
-1.08
0.31
-3.72
0.04
-0.21
0.21
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.584

>  <PUBCHEM_SHAPE_VOLUME>
177.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 084-1-Hexen-3-yne (139568)
 OpenBabel03282619383D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.0643    0.4883    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.9087   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4410    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.4038   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    0.3647   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.7891    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.0491   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    1.0201    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.4873    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.4582   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.8556   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.3045   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.7886    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -1.7496    0.0360 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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
139568

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.2
12 0.15
13 0.15
14 0.15
3 -0.2
4 -0.06
5 -0.09
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 hydrophobe
1 6 hydrophobe

>  <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>
0002213000000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.9334

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 8574710191403484223
20096714 4 9439108862929964784
23552423 10 18186804655805751682
29004967 10 17632579340146462040
5460574 1 9223232944470893568

>  <PUBCHEM_SHAPE_MULTIPOLES>
123.48
4.52
0.98
0.62
0.04
0.15
0
1.38
0
-0.13
0
0
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
220.214

>  <PUBCHEM_SHAPE_VOLUME>
79.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 083-1-Hexanol (8103)
 OpenBabel03282619383D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6923    0.3597    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.4733    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.3536    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.3784    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -0.4992    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.4855   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.3663   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -1.1130   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.1422    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.0084    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.0080   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    1.0081    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.0698   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.1828   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.1144    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.1703    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.0748   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -0.2616   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    1.0442    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.9673   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.8564    0.8374 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  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 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
  4 13  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 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
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8103

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 5 hydrophobe

>  <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>
00001FA700000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.9507

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088973896449
12932764 1 15574703742379272995
14325111 11 18410575084731819587
14390081 3 18412260627752102313
20719005 15 18409730664560761651
5460574 1 9079116656893887978

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.57
0.78
0.6
0.05
0.03
0
-0.6
0.07
-0.04
0
-0.05
0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
235.815

>  <PUBCHEM_SHAPE_VOLUME>
93.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 082-1-Hexadecyne (12396)
 OpenBabel03282619383D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.6318   -0.4761    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.4003    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    0.3129    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.4390    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.5660    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.4398    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    0.2800    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -0.3976   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.5955    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.4360   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    0.2035    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -0.4026   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044   -0.6631   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834    0.4699   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.1633   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149    0.8343   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.0130   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.2370    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    0.9395    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.1529   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.8644    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0617   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.1768    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.9965   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.2821    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.1475   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.9833    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    1.1890   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.8466    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.0094   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -0.9560   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -1.1408    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.3224    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.1720   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    1.1687   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.0073    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    0.7516    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246    0.9629   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807   -1.1353    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.9633   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -1.3867    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -1.2374   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    1.0199    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847    1.1943   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821   -0.1480   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0974    1.4295   -0.2170 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 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  3  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12396

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
13 0.2
15 -0.2
16 -0.18
46 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 16 hydrophobe

>  <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>
0000306C00000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.3932

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18059860580398719835
11638347 137 9007065664912121788
12091667 2 18334858325799787283
14123256 10 18410573985151451142
14251764 18 17561086890663786234
14251764 46 18410575088958065703
14428016 248 16805329885288909748
18006028 8 17203610388849380904
18335252 98 11169906178367592208
20621476 8 18408321086248163901
21095086 128 12103847851964726788
22224240 67 12463569577750110604
232437 2 18343864429125990663
23521765 1 18341895194661810146
23581129 1 18409449189051203591
246663 6 10519985971801457153
28498 318 18272933804183052414
33684 2 18410855460128168298
4325135 7 18343865515193255165
67123 10 18410856572524691470
8209 1 18412826889098798570

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
34.42
0.84
0.63
3.54
0
0
-4.62
3.11
-0.31
0.01
-0.02
0
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
591.263

>  <PUBCHEM_SHAPE_VOLUME>
212

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 081-1-Hexadecen-3-ol, 3,5,11,15-tetramethyl- (551282)
 OpenBabel03282619383D

 61 60  0  0  1  0  0  0  0  0999 V2000
   -4.5587   -0.0717    1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.3064    0.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3116   -0.4013   -1.2791 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4269   -2.0211    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.8397   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.6498    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -1.0617   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -1.4691    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862   -1.2194   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.4068   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    0.1880    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    0.4296    0.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2123    1.2172   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -3.6934    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -1.1534   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    2.6354    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254    0.1970    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    1.8916    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    3.2021    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    3.5859   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    2.9472    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -2.3489    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    0.6444   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.1983    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -2.8922    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.7709    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.0785    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -2.4293   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.7177   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -0.1439   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.8545   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.7048    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -2.4032    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.1897   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -1.5184   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.4582   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.0922   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.1493    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.5154    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    1.2705   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    0.8467   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -4.4626    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -3.9570   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -3.7327   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.9237   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.8682   -3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.2356   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    2.5733    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379   -0.8719    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3343    0.5665   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.6758    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    2.1095    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.6478    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    4.2433    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    3.1781   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    3.2042   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    4.5770   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    3.7019   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -1.0207    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    3.9522    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    2.8524    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  6  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  8  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
  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  1  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  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
 16 19  1  0  0  0  0
 16 20  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 21  2  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
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
551282

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.42
18 -0.29
21 -0.3
52 0.15
59 0.4
60 0.15
61 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 15 hydrophobe
1 21 hydrophobe
3 16 19 20 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
0008697200000001

>  <PUBCHEM_MMFF94_ENERGY>
31.6581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18412823581942364823
11101153 10 18411414025854150917
12596602 18 18334860472740331195
12616971 3 18340193103665929246
13955234 65 18041551443748400354
14251764 75 18264773345252348676
14429114 114 18412539946445045984
146900 427 18186517679097663794
14790565 3 18412263896148264043
15081414 286 18040713667389998268
15183329 4 16845584144127224464
15348495 7 18187088317153353923
16760501 71 18408044026287018769
1768 23 17631190614332915713
17844677 252 18338238133331503123
20281389 69 17774148003954095611
20621476 91 15864074312363568283
21033648 29 16950831545001217879
21315764 119 16702034067005875300
22122407 14 18338808797257133361
22849339 104 15625935504055988463
268830 7 18335408041677445351
2838139 119 18200026386905513332
393628 194 18048877700225408308
5312510 48 18411138078241705296
57091435 61 18338510962987303600
57724786 102 18410852131776843198
633830 44 18338508651641407135

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
19.01
4.33
1.37
7.97
2.3
0.67
14.05
-1.42
-8.66
-0.24
1.55
-0.41
-2.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
787.742

>  <PUBCHEM_SHAPE_VOLUME>
270

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 080-1-Hexadecanol (2682)
 OpenBabel03282619383D

 51 50  0  0  0  0  0  0  0  0999 V2000
   10.0552   -0.4067   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -0.3800    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.4825    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    0.4372    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.3373    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.4239    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.4694    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.4435    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.3550   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -0.4135    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.4492   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.4510   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724   -0.4264   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -0.4067   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9397    0.4235   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9118    0.4353   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889   -0.4420   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.9852    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.0812   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.1557    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    1.1170   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.1075    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    1.0757   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.9694    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.0208   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.0498    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -1.0992   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.1202    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    1.1341   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    1.0527   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.1352    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.9775   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.0471    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -1.0053    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -1.1215   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    1.1009   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    1.1061    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.1710    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    1.0283   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014   -1.0316    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -1.1216   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -1.0105    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -1.1240   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0004    1.1041    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9030    1.0425   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295    1.0195   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724    1.1218    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -1.1104   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2733   -1.0531    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0828    0.1857   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    0.1705   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  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  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 14  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 16  1  0  0  0  0
 14 42  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 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
 17 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2682

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
16 0.28
51 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 17 hydrophobe

>  <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>
00000A7A00000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.3052

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410855455843757021
14251764 46 18410573985151464135
14251920 1 18411138030326840179
15510794 2 18409735057848744443
232437 2 18343864424846737159
23521765 1 18341895190345685353
23581129 1 18409448089539575815
246663 6 16415481557844792833
33684 2 18410855460128161795
4325135 7 18410856559645084068
67123 10 18410573993741385733
8209 1 18410575088958052712

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
38.44
0.79
0.62
1.31
0.01
0
-1.95
3.47
0.05
0
0.06
0
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.481

>  <PUBCHEM_SHAPE_VOLUME>
223.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 079_CID_68171
 OpenBabel03282619383D

 81 80  0  0  0  0  0  0  0  0999 V2000
   16.3201   -0.4165   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0704    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8217   -0.4181   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3232   -0.4196   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247   -0.4212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262   -0.4228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -0.4243   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.4259   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    0.4551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.4536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4160    0.4520   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6646   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9144    0.4505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1631   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4129    0.4489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6616   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9114    0.4474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0776   -0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2097    0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3205   -1.0458    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3205   -1.0458   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0700    1.0954    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0700    1.0954   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -1.0474   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -1.0474    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715    1.0938    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715    1.0938   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3236   -1.0490   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3236   -1.0490    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730    1.0922    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730    1.0922   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -1.0505   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -1.0505    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    1.0907    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    1.0907   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266   -1.0521   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266   -1.0521    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    1.0891    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    1.0891   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -1.0536   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -1.0536    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    1.0876    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    1.0876   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.0552   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.0552    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.0860    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.0860   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -1.0567   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -1.0567    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.0845    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.0845   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -1.0583   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -1.0583    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    1.0829    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179    1.0829   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -1.0598   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -1.0598    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163    1.0813    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163    1.0813   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6642   -1.0614   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6642   -1.0614    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148    1.0798    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148    1.0798   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1627   -1.0630   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1627   -1.0630    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4133    1.0782    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4133    1.0782   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6612   -1.0645   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6612   -1.0645    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9118    1.0767    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9118    1.0767   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8407    0.2156   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 19  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 20  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 21  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 22  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 24  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 25  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 26  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 26 27  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 27 81  1  0  0  0  0
M  END
>  <UNIQUE_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCO

>  <USER_SUPPLIED_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCO

$$$$
NMPC 078-1-Heptadec-1-ynyl-cyclohexanol (536341)
 OpenBabel03282619383D

 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.0156   -0.7494   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -0.9806   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -1.9663   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4958   -1.5586    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.4655    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -2.0589    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -3.0477    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.3179   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.6988    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.0624   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    1.6959   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.1025    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    1.3689    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.4289   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    2.3809    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    2.0146    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.5309    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    3.0116    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010   -0.1634   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    2.6696    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    1.3752    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760   -1.1417    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549   -0.7566   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2311   -1.7076    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -2.8307   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.5098   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -0.8138    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0053   -2.3922   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -3.2296    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -1.6439    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -1.2110    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194   -2.5397    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -3.3344    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770   -3.9633    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -0.3113    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.6864    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    2.0786    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.0761   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.7025    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    1.7233   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    0.0783    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -0.9121   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.3247    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.3699    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    1.4525    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.4127   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    3.3720    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    2.4580   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400   -1.6000   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    1.0122    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.9544    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -0.5067    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.5555   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    3.0446   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    4.0163    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.1662   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638    0.8545   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530    3.4581    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    2.6621    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231   -2.1568   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991   -1.1545    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446   -0.7656   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051    0.2635   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0277   -2.7338   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2086   -1.4146   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897   -1.6958    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  8  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  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 21  3  0  0  0  0
  9 10  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 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 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 22  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536341

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 0.48
20 0.2
21 -0.2
49 0.4
8 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 24 hydrophobe
6 2 3 4 5 6 7 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>
00082F1500000001

>  <PUBCHEM_MMFF94_ENERGY>
3.9622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11135609 99 18412826919353863900
11756154 67 18408041818473927388
14178184 131 18059571438088306223
14202775 3 18201160937610207438
14279260 333 18334857212412169595
14671636 106 18411418419521110064
15183329 4 17894624872694749011
15461852 350 18408327670902910324
15510794 2 18060140900398583894
20721686 56 18342742906223723015
21026386 114 17749387015356607202
21133665 82 18340765950188923157
21360442 43 18259705601717777163
21362267 20 18412261706433576170
21362267 313 9151178633281014580
232437 2 18412263897245483900
23378982 89 15650120151319732181
395649 100 18259988180152988250
437795 150 17677060143347059939
437795 160 18410847768949810040
44802255 64 12829493653566857753
57676310 167 18340494349774991105
57676310 184 16955366146362778667
57676310 188 18187645748332457762
57828716 57 17315372568782822955
57828716 94 16082473476168165762
59521270 166 18262515885205063261
67123 10 18341331112124562360
999808 66 18273496784312196597

>  <PUBCHEM_SHAPE_MULTIPOLES>
488.04
41.05
3.43
1.04
131.12
0.21
-0.21
-31.44
-3.11
-8.31
0.79
-2.28
-0.5
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
921.329

>  <PUBCHEM_SHAPE_VOLUME>
298.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 077-(Z, Z)-Farnesylacetone (1711945)
 OpenBabel03282619383D

 49 48  0  0  0  0  0  0  0  0999 V2000
    4.8251    0.3711    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -3.1956    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.5013   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.0061   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -0.1933   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -2.3134    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -1.2957   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.2799   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.0612   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.2745    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -0.0712    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.8314    1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.1474   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    2.0744   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.1842    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.6614   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.9514    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    2.5269    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    1.8297   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -4.0655    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -3.6053   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -3.2223   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -2.2393    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    1.1677   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.8073   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -1.3389   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    2.6080   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    3.0862   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.4938   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.8551    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.9668    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.0410    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    0.3942    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    0.5359   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -2.6738    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.3622    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.1039    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.5349   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.5629   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.8244   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    2.8553    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.1358    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.7003    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    1.7014    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    2.7349    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    3.4190    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.5499   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    2.3194   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    1.4758   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  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  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  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
 10 13  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
 11 33  1  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
 12 37  1  0  0  0  0
 13 16  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 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  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
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1711945

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
21
9
42
302
333
213
131
460
81
431
64
355
178
33
203
394
48
232
277
202
263
261
292
285
260
63
382
144
435
418
454
159
80
455
35
201
365
138
451
395
256
147
224
357
30
348
91
373
458
17
237
188
380
227
50
265
319
211
51
250
422
47
450
300
174
461
318
37
410
12
210
44
419
92
150
169
335
340
268
358
262
329
286
239
61
378
272
214
107
27
298
259
220
459
114
408
118
401
77
332
24
325
372
88
119
396
85
347
370
387
440
99
161
2
399
46
177
276
251
73
234
127
79
328
52
322
426
253
157
76
388
427
168
240
226
449
369
389
386
59
403
134
20
313
363
221
423
23
443
65
305
34
29
186
136
374
98
317
364
78
62
346
294
209
411
255
158
116
248
175
391
96
197
170
342
397
283
269
433
109
398
132
229
412
315
366
444
368
90
163
143
238
284
362
41
230
400
252
94
196
439
303
190
405
181
402
8
456
28
351
225
60
273
36
320
417
441
271
173
215
113
381
129
137
184
26
75
22
176
192
167
149
415
345
95
457
241
448
406
344
54
438
336
103
135
343
16
242
430
334
233
442
97
327
104
445
290
304
359
453
306
212
339
5
337
133
106
409
246
275
222
198
413
280
223
117
288
420
392
189
218
297
446
416
112
70
187
43
191
194
123
208
375
349
180
384
437
326
249
56
40
152
110
39
356
432
141
145
274
165
330
296
205
385
102
164
84
1
299
83
293
207
206
155
38
244
11
367
231
71
258
82
407
219
182
434
185
199
321
108
193
72
311
148
452
128
10
154
338
162
257
295
436
13
331
235
6
228
18
55
200
421
424
245
323
289
379
291
86
361
120
171
428
57
404
236
324
243
287
68
89
111
352
58
267
130
309
101
216
160
301
270
153
121
146
393
142
281
383
25
414
4
105
15
49
390
266
316
264
371
312
354
217
14
353
447
53
204
282
31
100
140
195
125
151
307
139
19
429
308
172
360
124
278
126
3
32
66
74
183
279
376
156
314
254
67
122
87
341
425
7
247
377
93
45
179
310
115
69
350
166

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 0.14
12 0.14
13 0.06
14 -0.29
15 -0.28
16 0.45
17 0.14
18 0.14
19 0.06
2 0.14
26 0.15
29 0.15
3 0.14
4 0.14
40 0.15
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
3 15 17 18 hydrophobe
4 2 3 6 7 hydrophobe
4 4 5 8 14 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>
3

>  <PUBCHEM_CONFORMER_ID>
001A1F4900000015

>  <PUBCHEM_MMFF94_ENERGY>
16.2005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.491

>  <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18188195503676386116
12054548 360 18196930200188680374
121448 382 18335697239427061720
12788726 201 17559956511523370249
13583140 156 17167869621544185544
13899415 154 18202558467968969877
14123250 116 18200604579117587192
14251740 79 18410299107861705246
14251745 187 18051964007292665184
14251757 17 18198892798648495744
14468879 13 17387694890833243349
14787075 74 18335982060283905863
15848702 105 18334287656629917002
17357779 13 17631179756845351856
17492 54 18335692892883384367
19765921 60 18041270011098512787
20510252 161 18335986457818915350
20765182 40 18341882044447889744
21141583 151 18272088301231862334
22749437 52 18336540517616671878
23352939 185 18055360390437987571
23419403 2 17200788088814578794
23557571 272 18197515101989302158
3524813 1 18264762345207867031
353137 74 18337950091201889467
394222 165 17751063735373956827
44154327 71 17193756321413782801
469060 322 17678201453416724779
526903 126 18410009901332049044

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
7.27
3.93
1.77
8.44
0.93
-0.53
-2.96
2.87
-1.41
-0.96
-0.61
-0.98
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
728.299

>  <PUBCHEM_SHAPE_VOLUME>
238.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 076-(Z, Z)-farnesol (1549107)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.1846    3.0560   -1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.5570    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.4089    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.6076   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.8493   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.5546   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -2.5295    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.2195    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -3.8434   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.3829   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.5904    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.2865    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    1.5403    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.2059   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    2.4782    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.1635    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.0147    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.0646    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.8028    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5982    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.4620   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -1.6569   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.0954   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.0016   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -3.3751   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -4.5753   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -4.3350    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -3.5776   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.0112   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    0.5238    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -0.9704    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -0.8221    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    2.2223    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    1.5132   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.8272    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    2.6514    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    2.0312    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    3.4438    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    2.9581   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    2.5947    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.4231    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    2.4918   -2.1380 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>
1549107

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
50
47
18
502
106
154
144
490
101
481
461
201
301
298
114
497
322
429
403
66
45
91
249
14
350
118
240
472
89
516
141
21
77
198
92
416
358
20
61
427
54
176
491
286
67
414
517
269
5
345
174
390
58
111
137
120
93
149
19
519
503
143
13
449
510
119
151
236
30
159
173
384
275
359
274
17
244
80
509
250
32
177
304
96
86
206
208
38
31
43
44
63
68
392
65
352
12
355
263
420
88
272
69
306
117
215
4
22
248
162
361
188
109
227
543
402
28
464
62
342
291
40
2
179
37
126
266
112
265
51
34
524
129
289
76
419
55
226
320
82
136
378
261
528
42
56
3
53
511
406
515
207
35
7
39
523
27
165
33
94
222
158
191
90
317
8
196
377
140
425
130
79
245
435
318
237
9
242
323

>  <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>
0017A33300000001

>  <PUBCHEM_MMFF94_ENERGY>
13.3271

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337104665755218351
11715629 250 18411136909509310975
138480 1 17980201885609038754
14026960 21 18409173199149053019
14250199 8 18196647394114947487
14251745 187 18198898300258956688
14466204 15 18337666392176126194
17041 50 17690848860835966047
20621476 13 18121485861176598628
20671657 1 18341057302419802582
20681677 76 18119810214594064967
21524375 3 18410015446367501842
22182937 141 18126858319734301146
23590187 86 18340769342173876096
238 59 18122033465390836653
3524813 1 18412267250354471328
44154327 71 18189628304776945749
5939293 188 17834106451253189186
7364860 26 18268716017328483894
8050 44 18336825286690880045

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.41
4.48
0.94
0.4
1.87
-0.11
-5.37
1.47
-1.76
-0.9
0.23
-0.29
1.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.802

>  <PUBCHEM_SHAPE_VOLUME>
203

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_075-(Z)-beta-Ocimene (5320250)
 OpenBabel03282619383D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.3865   -0.9827   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.0933    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -0.9041   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -1.2959   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.4411    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    0.1076    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    1.3272   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -0.8679    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.9875   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.9760    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -0.1195   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -1.8173   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.7805    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -2.3547   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    0.1624    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    0.9697    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.7960    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.6778   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.1763   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    2.1302   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -1.9545    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.4141    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.5899    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.3151   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    3.0045   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    1.8040    0.6215 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  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 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  2  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>
5320250

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00512E3A00000001

>  <PUBCHEM_MMFF94_ENERGY>
14.9823

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17775297053317509961
10857977 72 17458638821515460719
12162725 195 18342736312751934851
12251169 10 18408321081542025778
124424 183 17896868868431596198
12696612 119 18334298686005518124
12932764 1 18260551125484485383
15775835 57 18270969066792776072
19973954 147 18338801104748971133
21028194 46 18202279208288282351
22169311 14 17749390321736566873
230 275 17988363680533255246
23557571 272 14045730560822474163
3248919 1 17775283867704796015
449060 23 13262680266663405866

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.61
1.72
0.98
1.42
0.64
-0.05
1.13
-1.88
-1.01
0.18
0.43
-0.07
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.49

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 074-(Z)-rose oxide (27866)
 OpenBabel03282619383D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.5425    1.5969   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.7952    0.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6785   -0.8228   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    0.5729   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.3770    0.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8247    1.6940    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.9198   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.4091   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.1400   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.0675   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.9048    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.9464    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.7914   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.7636   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    0.6445    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.6905   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    0.3462    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    2.6638    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    1.6795    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -2.8958   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -1.9103    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.8232   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.9284   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.5106   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    0.4141   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -1.0714   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.8656    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.3394    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.1400    1.6778 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  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  8  1  0  0  0  0
  5 17  1  1  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  9  2  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>
27866

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 1 2 3 4 5 6 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>
00006CDA00000002

>  <PUBCHEM_MMFF94_ENERGY>
15.2439

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131626807179556745
12932764 1 18113337479519208116
13024252 1 15936416624036258469
14128692 85 18336550533137677037
14144814 61 18335420136589791128
14325111 11 18411140199654609324
15669948 3 18410571768980085406
15775835 57 18188215299286147784
16945 1 18341329990040605441
18186145 218 12829478212916009486
18342897 69 18411133649608079795
19422 9 18334017168633093614
20281407 28 18272653467214516954
20715346 28 17417804050375779560
20871998 184 18131354124222622823
21061003 4 16774082898730367715
23402539 116 18201994401076385309
23552423 10 18116153448830173469
23559900 14 18272650100656235780
23598294 1 18411419492550661139
2748010 2 18197485428054602013
3248919 1 18270955748389049300
3312278 4 18260832626151846083
369184 2 17749108855112576185
57096353 35 18114470058253047358
6333449 129 18272934890783384965
75552 356 18412829079336992733
77492 1 18040156193240069840
8030462 33 18113337522437011714

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.87
1.65
0.88
3.48
0.05
0.16
-1.49
-0.42
-1.62
0.05
0.54
-0.14
-0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.887

>  <PUBCHEM_SHAPE_VOLUME>
134.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 073-(Z)-Methyl isoeugenol (1549045)
 OpenBabel03282619383D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.4698    1.7114    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.4697   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.6634    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.5694    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.5254   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.5004    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.7581   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.6891   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.7361    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.0700    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    2.7014   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.1788   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -0.8895    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.3583    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -2.6719   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -2.5453   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -1.5342    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.0886    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    2.3034   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    3.0528   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    3.5475   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    2.1448   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.1565   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.1137   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -0.2659    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -1.9411    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.7801    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  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
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  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 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 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
M  END
>  <PUBCHEM_COMPOUND_CID>
1549045

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.28
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0017A2F500000001

>  <PUBCHEM_MMFF94_ENERGY>
55.3046

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18059568126541530106
11206711 2 18272076184855008773
12186901 62 18270973349223011844
12932764 1 17560505249260709834
13380535 21 18056769719251351505
13380535 76 17980748347261898069
14614273 12 18339358539927480653
14993402 34 18271803592218916815
15490181 8 17408803216178357121
15775835 57 18336836307814708628
16945 1 18271512174050011386
17844478 74 18411421704569640043
193761 8 17981324486944198115
20510252 161 18201718436046810920
20511035 2 17624392208888659814
21501502 16 18196367018359636203
22959321 54 18261114136063385932
2334 1 17765701812715472170
23402539 116 18342728654756876046
23419403 2 15174116094093886258
23552423 10 18195245516489073378
25610 137 18334017232582583145
2748010 2 17984700017532116398
353137 74 18408880754609265536
537710 114 18336833107568012685
53812653 8 18411420617900605534
57177213 63 18408888399746257822

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.49
2.17
0.84
1.78
1.23
-0.02
0.13
-0.08
-1
-0.35
0.12
0.04
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.534

>  <PUBCHEM_SHAPE_VOLUME>
149.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 071-(Z)-7-hexadecenoic acid (5318393)
 OpenBabel03282619383D

 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5291   -3.1886   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -1.6227    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.3819   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.7485    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197   -0.8955    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.9838    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -1.2994   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    2.3391    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.5641   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -2.5907    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.2623   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.1516   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.2616    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    3.5307    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.4491   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791   -2.9047   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -1.5532   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -2.0947    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628    1.2149    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    0.2552   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.9207    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.1038    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.7174    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -0.7571    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    2.8381    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    1.8057   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -1.4179   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -0.4825   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    2.5676    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    1.4635    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    1.3879    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    2.3143   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -3.4242    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625   -2.4970    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.4288   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.5030   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    2.3364   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.4100   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -0.4351    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.5045    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    4.5124    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    4.3646   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749   -2.3242   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.3662   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7165   -2.1028   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4303   -3.8322   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -3.0305   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -3.5545    0.1693 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 10  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 11  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 16  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 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  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 15  2  0  0  0  0
 14 41  1  0  0  0  0
 15 42  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 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318393

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
14 -0.29
15 -0.29
17 0.06
18 0.66
2 -0.57
41 0.15
42 0.15
48 0.5
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 11 13 17 hydrophobe
3 9 12 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>
005126F900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.6578

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18195525016978697103
10693767 8 18267579303421847211
10753850 27 18260551095440975864
11088757 655 18409440376390274848
11761917 116 18267595624461674734
12166972 35 18040721376318113823
13533116 47 18196657513453626521
13828863 39 9367348115841692953
13885169 86 10231459839880902154
13955234 65 17768251567997692009
13968360 50 17974295618736648268
14251740 57 18412539942191627416
14344974 204 18196091037322389398
14429380 30 18408891719597741634
14671636 106 18339927022775069606
15019793 15 17763185044102560591
15342168 16 8430050724293784449
20028762 73 18412546483680565534
20621476 91 18337101260474069216
20843269 155 18263360300916895850
21344244 78 15338570448335528961
21360442 33 18194680591594286655
21585482 111 10447387405506935187
21585483 132 18268412711635037791
22864921 10 10879450403751534258
270888 7 9079115548855648637
2748736 6 9295004613898714323
3014063 24 18411699889443211247
406291 66 18410292506012532067
5104073 3 17846509162080749857
5718773 13 18410572890230469143
6712543 237 16128658514117904199
7808743 9 9511165327307572172
7970288 3 18410575071810358211

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
20.98
4.9
0.96
14.01
1.06
-0.04
-34.74
0.17
-1.7
0.14
-0.43
0.11
-1.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.17

>  <PUBCHEM_SHAPE_VOLUME>
226.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 070_CID_32281073
 OpenBabel03282619383D

 58 57  0  0  0  0  0  0  0  0999 V2000
   11.5036    2.3648   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    1.8983    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.3976   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    0.9312    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    0.4304   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.0360    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.5367   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.0032    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -1.5039   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -1.9704   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.4711   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -2.9305   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -2.4293   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -2.8887    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -1.6948    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -1.4846    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.2907    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    0.5336    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    1.7458    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366    2.5577   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1426    2.2032   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9157    3.6747   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    2.7215    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9022    1.5322   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2187    3.1730   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5606    1.0901    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771    2.7310    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9228    2.2058   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    0.5650   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647    0.1230    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813    1.7638    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    1.2386   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -0.4022   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.8442    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    0.7966    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    0.2715   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -1.3694   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.8114    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.1706    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.6957   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -2.3365   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -2.7786    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -1.1377    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.6629   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -3.3037   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -3.6730    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -1.6868   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -3.4062   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -3.5671    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178   -1.0125    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885   -2.1669    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961   -0.6297    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    0.3247    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.8727   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6158   -0.0817   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3555    1.4068    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    2.3611    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3296    4.1956   -0.7315 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  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  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 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  2  3  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  2  3  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
>  <UNIQUE_SMILES>
CCCCCCCCCCCC=CCC=CCCCC(O)=O

>  <USER_SUPPLIED_SMILES>
CCCCCCCCCCCC=CCC=CCCCC(=O)O

$$$$
NMPC 069_CID_9840292
 OpenBabel03282619383D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3694    0.9427   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    1.2722   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    0.9907   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    0.3754    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.0417    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.3225    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.0320    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.2401   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.1019   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -0.6403    0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    0.1699   -0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.3181   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    0.9086    0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4370    1.3623    0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0024    0.7457   -0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7948   -0.7722   -0.7591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3165   -1.0643   -0.4917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9346   -0.5118    0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -2.5778   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.8511   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -1.3278    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    1.0357   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.9280    1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    1.1581   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.7506   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    0.1592    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.4359    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -0.5100    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.7181   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -0.1393   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.3618    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    2.4494    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    1.1569   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871   -1.2131   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -0.6199   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -3.0134    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -3.0119   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -3.8132   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -1.1147    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    1.9988   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    1.3321    2.3787 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
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  3  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 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  6  0  0  0
 14 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  1  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  1  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  6  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  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
M  END
>  <UNIQUE_SMILES>
OCC1OC(OC2=CC=C(C=CC(O)=O)C=C2)C(O)C(O)C1O

>  <USER_SUPPLIED_SMILES>
C1=CC(=CC=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

$$$$
NMPC_ID_068-(Z)-3-octen-1-ol (5364519)
 OpenBabel03282619383D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.0780   -0.7170    1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.3523   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    0.6231    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.5425    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4819    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -0.7966   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.4695   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.9958   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -0.9274   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.3065   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.1220   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.1528    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.3148    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.5009    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.0711    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    2.5587    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -1.4369    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    0.1416   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -1.2965   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.1037   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.6401   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.6940   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -0.3692   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.9918   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.2253    1.4663 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 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  8  2  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  8  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
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364519

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.15
22 0.15
25 0.4
3 0.14
5 -0.29
7 0.14
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <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>
0051DB2700000007

>  <PUBCHEM_MMFF94_ENERGY>
1.0611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9367347041720157735
10857977 72 17917990534156550696
13549 16 14634864206790772642
14390081 3 10665230384194344367
177051 138 18130792243489276102
17834072 14 18271793606272208373
20201158 50 18408891732593504175
20211469 16 18339930303248693350
20645477 70 18409450327724264255
20653085 51 11603121460387179444
20711978 1 18410577305435847901
20711985 327 17846502538565510289
20742870 56 18113332012020279703
21293036 1 13912331195817077447
21501925 9 18201997746259640721
23552333 60 18130238158427585368
81539 233 17972037204551474876
9882013 296 13038898954574825431

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.29
1.3
0.96
3.63
0.26
-0.08
-3.33
-0.03
-0.37
0.05
-0.33
-0.07
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.015

>  <PUBCHEM_SHAPE_VOLUME>
116.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_067-(Z)-2-decylpent-2-endioic acid (5365909)
 OpenBabel03282619383D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.6856   -1.5399    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.5471    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564   -0.2355   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -0.5681   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3028   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.1139    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.7980   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.1905    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -1.0281   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.6869   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.6388   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.0432    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.6960    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    0.1001    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1307   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    2.2050    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    2.2443   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -1.8472    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365909

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 -0.12
7 0.14
8 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0051E09500000001

>  <PUBCHEM_MMFF94_ENERGY>
8.6544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
21040471 1 17689713481962259012
23552333 60 18342175531714891314
23552423 10 18115871793543892702
29004967 10 18260829310479064145
5460574 1 9439410137584603767

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.83
1.35
0.73
1.37
0.34
-0.01
-0.54
-0.71
-0.53
0.03
0.34
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.741

>  <PUBCHEM_SHAPE_VOLUME>
96.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_ID_066_2,3-Dihydroxypropyl octadec-9-enoate_CID_33022
 OpenBabel03282619382D

 65 64  0  0  1  0  0  0  0  0999 V2000
   17.5885    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.1865   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.2150    0.0000 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 24  1  0  0  0  0
  3 64  1  0  0  0  0
  4 25  1  0  0  0  0
  4 65  1  0  0  0  0
  5  8  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  7  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 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  3  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  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
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33022

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
315

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid 2,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroxypropyl octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(oxidanyl)propyl octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadec-9-enoic acid glyceryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RZRNAYUHWVFMIP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.5

>  <PUBCHEM_EXACT_MASS>
356.29265975

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H40O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
356.5

>  <PUBCHEM_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.29265975

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
18  19  1
24  3  3

$$$$
NMPC 065_CID_21452
 OpenBabel03282619383D

 62 61  0  0  0  0  0  0  0  0999 V2000
   11.2035    3.5319    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5951    2.2136   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897    2.0566    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    0.7383   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    0.5813    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -0.7370   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619   -0.8939    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -2.2122   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -2.3669    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.5700   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -2.7246    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.7093   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -1.8663    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -0.8509   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -1.0079    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667    0.0075   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.1495    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2120    0.8659   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5247    0.7192   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3512    1.6894   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7785    1.5854   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900    1.9407    1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2048    3.6437   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    4.3623   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2606    3.5288    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380    2.2167   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    1.3832   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    2.0536    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    2.8870   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.7414   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061   -0.0921    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    0.5783    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    1.4117   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -0.7339   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -1.5674    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -0.8970    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -0.0635    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -2.2092   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -3.0426    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -2.3102    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -2.6267   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -3.7337    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -2.5508    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -0.7002   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -1.8831   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -2.8753    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -1.6924    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.1581   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -1.0247   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -2.0169   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.8341    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    1.0165   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -0.1663   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357   -1.1585   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402    0.0243    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8485    1.8749   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440    0.6920   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9603    2.6879   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3558    1.5051   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4277    2.2630   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1372    0.5626   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7055    1.8621    1.5616 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  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  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  2  3  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  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 22  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
M  END
>  <UNIQUE_SMILES>
CCCCCCCCC=CCCCCCCCCOCCO

>  <USER_SUPPLIED_SMILES>
CCCCCCCCC=CCCCCCCCCOCCO

$$$$
NMPC 064_CID_5364716
 OpenBabel03282619383D

 72 71  0  0  0  0  0  0  0  0999 V2000
   13.1484    4.3291    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    2.9885   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2970    2.6519    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8131    1.3113   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456    0.9747    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   -0.3659   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   -0.7025    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -2.0431   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -2.3746    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -2.6307   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -2.9622    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -2.0093   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -2.3459    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.3929   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -1.7295    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.7766   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -1.1132    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -0.1603   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824   -0.4969    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    0.4561   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    0.1195    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7571    1.0724   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1246    0.7358    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244    1.6401   -0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4056    1.5309    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2376    2.2835   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1227    4.5689   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349    5.1102   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2323    4.2633    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    3.0543   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3780    2.2074   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3809    2.5861    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835    3.4330    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292    1.3771   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5266    0.5302   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295    0.9089    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.7558    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778   -0.3001   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -1.1470    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781   -0.7683    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.0786    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -1.9773   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -2.8242    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -2.4011    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -2.6042   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -3.9889   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.8541    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.9826   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -2.1173   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -3.3725   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -2.2378    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -0.3662   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.5010   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.7562   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.6215    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    0.2501   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.8846   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -2.1399    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -1.0051    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    0.8664   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.2683   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -1.5235    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -0.3888    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0715    1.4828   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3767    0.3480   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9680   -0.9072    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6627    0.2275    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926    2.0991    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7978    0.9644   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3891   -0.2909    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0838    0.8439    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6928    0.7704    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  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 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  2  3  0  0  0
  9 44  1  0  0  0  0
 10 11  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 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 19  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 20  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 21  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 22  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 24  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 72  1  0  0  0  0
M  END
>  <UNIQUE_SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCOC=O

>  <USER_SUPPLIED_SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCOC=O

$$$$
NMPC 063-(Z)-11-Hexadecenal (5364495)
 OpenBabel03282619383D

 47 46  0  0  0  0  0  0  0  0999 V2000
    8.2641   -0.1677    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.2004   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    0.8752    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.2834    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    0.8877   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.3345   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.5156   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -0.2486    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.4601   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -0.9240   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1063   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -0.0235    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -0.8349    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    1.4450    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -2.3314    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -0.7748    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -3.1344   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.8518   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    0.6711   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.9118    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    0.3737    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.2327    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    1.3328    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.1436   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.4307   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.1655   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -1.3880   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.0032    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    2.5606    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -0.6924    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.8091    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    0.4236   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.9868   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -1.9963   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -0.5015   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    3.1733   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -0.1962    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.3694    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -0.5054    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -0.6542   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    1.9897    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076   -2.5224    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.6748    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723   -1.2640   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -2.8372   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -2.9898   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -4.2020   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  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 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  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 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 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>
5364495

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.45
36 0.15
41 0.15
44 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
4 12 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0051DB0F00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.518

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18408888417306214465
12091667 2 16588312644091353653
12838863 1 18057880446110727607
13964095 4 8430312442056540108
14251732 16 18411983593734977156
14251752 14 8502371114263206188
14251764 18 17748832912982053780
14344974 204 18129946796663864583
14671636 106 18338800121433731366
14729087 3 10015577286182148574
15716309 27 18260835890511704677
17093844 174 18272650104740817249
17780758 139 17988648476348017057
195137 175 12463565197658850890
20621476 66 9799700302935327703
21054139 6 18040999535680532186
21095123 145 17917992815237722998
21623969 137 17560808705795652430
23389318 12 17822295734182621166
23402539 116 16660369151813694829
270888 7 9510924548048012615
397830 11 18201429333377163024
445580 167 17749398104607944732
445580 37 9295287257301630358
59682541 35 17989200465544645704
5969126 39 16515399651265146765
9953998 17 18131355198549879265

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
25.83
2.42
0.95
37.91
1.49
-0.07
15.86
-4.85
-7.57
0.28
0.05
-0.03
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.377

>  <PUBCHEM_SHAPE_VOLUME>
219

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 062-(Z)-11- hexadecenoic acid (5312414)
 OpenBabel03282619383D

 48 47  0  0  0  0  0  0  0  0999 V2000
    6.4998   -0.9994   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    0.6100    1.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.6543   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    2.6882   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6456    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    2.7534   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.6955   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.4825   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.7735    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    1.1076    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.1817   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288   -0.1466    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.6540    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -2.5204   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.3777    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -2.7843   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -0.1106    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.6357   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    0.6510   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.8585   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    3.6789   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    2.4938    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    2.6643    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.3904    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    3.5889   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    2.9960   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.9299   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.3322   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    1.6449   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    0.6523   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.8014    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.5429    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    1.9163    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    1.0300    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -1.2111   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.0609   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -0.0394    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -2.1818    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.7489    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -3.4781   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.0260   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -2.2322    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -3.2942    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.8339   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -4.6070   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -3.1369   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -3.8128   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -0.9849    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 48  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 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  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 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
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312414

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
11 0.06
12 -0.29
13 0.14
15 -0.29
17 0.66
2 -0.57
37 0.15
42 0.15
48 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 17 anion
4 13 14 15 16 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>
00510F9E00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.8289

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17762896971702259142
11524674 6 18130783430348117479
13402501 40 18413112736341849047
14251751 18 18408042931387129376
14251751 93 18259982656524228665
14251757 5 18193014800917446278
14647877 51 18053108311330180390
20621476 51 18055066820500743863
238918 7 18273221876098174702
338550 245 18260272923958734614
445580 160 18411987927857866262
57307002 103 18130787889627067840
57583515 115 18409730672976538543
6138700 20 18335138726802708299
6437827 68 18337390423115438586

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
13.2
3.92
1.02
22.28
2.19
0.01
0.54
-3.71
-3.87
1.32
-0.21
0.2
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.441

>  <PUBCHEM_SHAPE_VOLUME>
226.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 061-(Z) Hexadecanamide (69421)
 OpenBabel03282619383D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.4449    1.3961    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6085   -0.5880    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.3979   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.4903   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.3933   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.3018   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    0.4415   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -0.5319   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234   -0.3997   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    0.3110   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    0.4853    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -0.5784    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784   -0.3047    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    0.2052    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    0.5313    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1906   -0.6548    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -0.2978    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    0.1685    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.0371   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    1.0662    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -1.1559   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -1.1323    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.0516   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.0514    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.9388   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.9808    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    1.1270   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    1.0645    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -1.1858   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.1873    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -0.9760   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -1.1198    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    0.9983    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.9230   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.2007   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    1.0748    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.2782   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.1850    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.0155    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.9075   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    0.8771    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.8532   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437    1.1068    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.2579   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1986   -1.3337   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018   -1.2663    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953   -0.8560   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7647   -1.0132    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    0.3502    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5233   -0.1498    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881   -1.6020    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  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 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 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69421

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
16 0.06
18 0.57
2 -0.8
50 0.37
51 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00010F2D00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.3934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17632581565767865651
14123256 10 18410575084663078914
14251764 18 17385439908643450313
14251764 46 18409166615027134290
14251920 1 18410292510195956443
15510794 2 18411986858042218398
21362267 313 18264485092700700570
22224240 67 17385723612497327731
232437 2 18408603673289374107
23521765 1 18341895194640652647
23581129 1 18409448089539601798
246663 6 13406794419398662679
33684 2 18335420170923181610
67123 10 18410856568234998918
8209 1 18410856563934756870

>  <PUBCHEM_SHAPE_MULTIPOLES>
359.58
40.53
0.87
0.61
14.28
0.08
0
1.24
2.44
-0.66
0
0.09
0
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.467

>  <PUBCHEM_SHAPE_VOLUME>
230.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_060-(trans)-alpha-Ambrinol(91748735)
 OpenBabel03282619383D

 36 37  0  0  1  0  0  0  0  0999 V2000
   -2.4541   -0.1421   -1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.4871    0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9832    0.6229    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.5580   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.9055    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.0216   -0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7521   -0.6623    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    1.4132    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.0726    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.9190   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.9652   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.8487   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    1.8170    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.1017    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    0.6515    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.5037   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    2.5600    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.7683    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -0.5926    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    1.6085    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    2.1829   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.0575    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.0516    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.7976    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.9911   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -2.9388   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.1203   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.7685   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.8483   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.7667    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    1.7097    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.8939    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    0.6436   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    0.0322    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -1.0824    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.0297   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  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 15  1  1  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  1  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  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 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
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
91748735

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.29
2 0.14
26 0.15
36 0.4
5 -0.28
6 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0577F97F00000001

>  <PUBCHEM_MMFF94_ENERGY>
31.3317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411417315139625558
10608611 8 18336542733693501177
10967382 1 18411419539673819392
11031198 65 18411146852437676959
11132069 177 18188771772708305867
11471102 20 18410290290109178123
12423570 1 17750227165817423156
12524768 44 18407758135883324931
12932764 1 17917711301147591249
13380535 220 17903084339038759380
13380535 76 18338510949901746826
13897977 150 18339357582033638185
14817 1 17473843087147512318
15219456 202 18334011679427239779
15775835 57 18130788992188281960
15852999 172 18043786849001184586
16945 1 18411695457126561122
17844478 74 17967823721469310281
17990270 104 18268148652190588018
18186145 218 18272655674796149473
19973954 147 18337394824870912867
20201158 50 18336546027664359419
20511035 2 18335423525530367514
20559304 39 18339927021803885090
20645476 183 17678189393227776070
20645477 70 18342450409959549351
21028194 46 18260828210941062553
21501502 16 18266748990873009137
21947302 44 18334018302066564514
22802520 49 18341065046192550538
22854114 111 18411983567743231233
230 275 18187362138408191058
2334 1 18193277613923911618
23402539 116 18129372855967454084
23419403 2 16536433227142287928
23463225 33 18334859393980554154
23552423 10 18261680246632507299
2748010 2 18194409007288916194
5084963 1 17822293461453752944
528886 8 18410855498819849491
53812653 166 18270682102948029808
7364860 26 18343585118780869306
7832392 63 17910113503848051625
8030462 33 18411989052326888309
81228 2 17402898220351983050

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.98
2
1.01
2.67
0.25
-0.33
-0.35
0.13
-1.11
0.13
-0.13
-0.17
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.604

>  <PUBCHEM_SHAPE_VOLUME>
162.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 059-(trans)-Linalool oxide (pyranoid) (6428300)
 OpenBabel03282619383D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.4466    0.8050   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.5989    0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.7482   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.4543    0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2247   -0.3781   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8419   -1.7549    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -1.5896    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.8004   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    2.0502    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.6670   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.0641    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1032    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.2915    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -2.0524   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -2.5693    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.4622    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.5114    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    1.5306   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -0.1620   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.0731   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    2.9247    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    2.1571    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.0964    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -1.3831   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.1018   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.2517   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -0.8392    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.1746    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    1.2478    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    1.9372    0.9984 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
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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
  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>
6428300

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4

>  <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 0.28
5 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 3 8 9 hydrophobe
6 1 3 4 5 6 7 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>
0062168C00000002

>  <PUBCHEM_MMFF94_ENERGY>
38.7748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 12473638815396365422
12423570 1 11642005066291028164
13024252 1 11675418700889401870
13380536 237 17607222299865428155
13839132 238 18342184315007478788
14817 1 14824776244517913391
15310529 11 15913058585788037531
15557651 10 17561072657279239538
15775835 57 18041564624490542192
15852999 172 17606375706076941167
16945 1 18263381294331773667
20082192 1 17169284640852411820
20511035 2 17753897112356183843
20645464 45 18343022172911373250
21040471 1 18117853096169413806
23211744 41 18273492368932601410
23402539 116 18270947029383970319
23419403 2 17185839205958842399
2748010 2 18190463761815291983
369184 2 18409439302215868922
5084963 1 17749399096128184930

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.56
1.8
1.28
0.98
0.1
-0.68
0.74
0.72
-0.44
0.39
0.09
0.02
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.193

>  <PUBCHEM_SHAPE_VOLUME>
140.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 058-(trans)-Dehydrolinalool oxide (6432254)
 OpenBabel03282619383D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.4030    0.5605    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2729    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0117   -0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5338   -0.3367    0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3335   -1.4934   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.4818   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.2830    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.8206    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.3442   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.7916    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4113   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.7149   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    0.4493   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.9636   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.0497    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -2.4419   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.2636   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.5173    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.0232    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -1.3216    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.1015   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.0114   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.4377   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    2.2521    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.9984    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    2.2938   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.1451   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.1125    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.1871   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.3462   -0.4858 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  6  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>
6432254

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
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>
006225FE00000001

>  <PUBCHEM_MMFF94_ENERGY>
30.7595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 15841562863566337683
12423570 1 10949287057273145174
12932764 1 17458629943496287127
14648413 74 18122920732355936549
15775835 57 17918278631967576473
15852999 172 16226037920851281627
16945 1 18337964479468749790
170605 34 18333733554540902748
17990270 104 18265897951751244030
19837323 101 18055642964941474654
19973954 147 18268996375629229533
20511035 2 17484511248802162207
20715346 28 15285642041021541737
21028194 46 18060696195538569990
21040471 1 18059846260160271990
21061003 4 16736046260883718738
21501502 16 18268991999205072573
21524375 3 18262518229591938172
23552423 10 18198906911726374863
2748010 2 18057042411019987527
3248919 1 18339634547468644287
369184 2 17386000646477620041
5084963 1 17846495907114789263
528886 8 18201158840578697094
81228 2 17341793879176465495

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.45
1.65
1.17
0.8
0.34
-0.44
1.43
0.27
-0.33
0.27
-0.16
-0.29
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.121

>  <PUBCHEM_SHAPE_VOLUME>
142.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 057-(E,Z)-2,6-Nonadienal (643731)
 OpenBabel03282619383D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.9583   -1.2470    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.4997   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.8986   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    0.4919    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.2352   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.7266    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.7288   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.9026   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    0.3279    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -0.8355   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.3983    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.1839   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.6436   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.3885    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.7824    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.8754   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.3255   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -1.3851    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    0.2086   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -1.3159    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.1793   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.3268   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8205    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.3166   -1.2807 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  7  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 15  1  0  0  0  0
  5  6  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 18  1  0  0  0  0
  7  9  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
643731

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 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>
0009D29300000001

>  <PUBCHEM_MMFF94_ENERGY>
2.8515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18202284718752630183
13922767 16 9727091840191116436
14128692 85 18336271158611107108
14251710 61 18337677511529976595
14252887 29 18338234989425641553
14390081 3 9007061287923293485
15276787 5 15554449569811696695
15775835 57 8718827582871344427
177051 138 18201153356074485943
17834069 15 10807932631362271428
17834072 8 18334566924921475941
18511873 20 11023817350103947782
19766037 51 18260558839419776731
20281407 28 18341331085241233794
20645477 70 18191575561977576271
20711978 78 18198042858679811437
20711983 138 17630316433542055264
20711985 344 17896589592684220325
20724930 31 18341894095572344426
20767249 145 11455884746226369382
20871998 22 18411132541390479352
20871999 31 18114742638136197093
449060 23 18410575058914393659
58999712 33 9223226309263379758
94968 8 18261392290639993147

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.1
1.78
0.93
1.7
0.5
-0.12
-4.19
0.66
0.14
0.15
-0.41
-0.03
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.811

>  <PUBCHEM_SHAPE_VOLUME>
125.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 056-(E,E,Z)-1,3,12 Nonadecatriene-5,14-diol (5364768)
 OpenBabel03282619383D

 55 54  0  0  1  0  0  0  0  0999 V2000
   -2.8877    2.7095   -1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -0.6295    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -3.8465    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -3.0178   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -3.0823    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.7896    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -2.4072    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.9875   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.3271    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.6313   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.7370   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7660    3.1564    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.6694    0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5386    0.1929   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    1.4074   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    3.3994    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -1.0354   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.8315    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -1.2912   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -0.6907   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -0.9454   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -4.7019   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -4.2609    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -3.6640   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -2.7084   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.3364    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -3.7929    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.1111    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.1391    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.6849   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -3.1646   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.6239   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -0.7044   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    1.6324    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    3.2619    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.3614   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.7141   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.8841   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    2.4334    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    4.0889    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -2.3695    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.0394    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    2.2040    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.4828   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    4.1699   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.3322   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    3.0618    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.7600    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    4.0036    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    2.2932   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.2038    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.9894    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    0.0030   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -0.4653   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -1.6280   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  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 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  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 12  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  6  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  1  0  0  0
 14 15  2  0  0  0  0
 14 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  2  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
 18 49  1  0  0  0  0
 19 20  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 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364768

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.42
13 0.42
14 -0.29
15 -0.29
17 -0.29
19 -0.15
2 -0.68
20 -0.15
21 -0.3
42 0.15
43 0.15
46 0.15
50 0.4
51 0.4
52 0.15
53 0.15
54 0.15
55 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 21 hydrophobe
4 9 10 12 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
0051DC2000000002

>  <PUBCHEM_MMFF94_ENERGY>
12.1076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18193833739559207055
10670039 82 18335421240296893766
10759866 29 17970065539257455570
10864689 126 18195806267730417092
11513181 2 17913769693822672774
12038231 1 18265044907148640739
12553582 1 18195798579622893321
14114211 80 18055643819935430507
14251757 5 18408893931627348470
14647877 51 18269556207853209784
14765038 42 18127432075962582753
14931854 50 18336542707986930239
17492 54 18187921734445925791
17818456 19 18119516640821784034
21141583 151 18340489954493209966
238918 7 17694491951217940656
57527585 103 17027693115900064795

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.84
5.96
1.28
7.68
2.3
-0.05
-1.52
-4.62
0.13
1.52
0.84
0.15
2.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
781.35

>  <PUBCHEM_SHAPE_VOLUME>
262.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_055-(E,E)-alpha-farnesene (5281516)
 OpenBabel03282619383D

 39 38  0  0  0  0  0  0  0  0999 V2000
    1.5567    1.9590   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.5541   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.8388   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    0.4154    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.5468    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.6541    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.2065   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -0.6514    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.0712    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.5158    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -1.2531   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.3903    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.4419   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    0.3177    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    0.1394   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    2.3679    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7791   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    1.2251   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.4528   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.9168    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.8633    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.4301    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.1628    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.2754   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.9704   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.5381   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.6926    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -2.4768    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -1.0535    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.7049    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -2.1922   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.6097   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -1.4694   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.2158   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.9571   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -0.9935   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    1.0705    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    0.7317   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.5798   -1.3335 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  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  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
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  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
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  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>
5281516

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.14
10 0.14
11 0.14
12 -0.14
13 0.14
14 -0.15
15 -0.3
2 0.14
20 0.15
21 0.15
27 0.15
3 -0.28
37 0.15
38 0.15
39 0.15
4 -0.29
5 -0.29
6 0.28
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 15 hydrophobe
1 7 hydrophobe
3 8 10 11 hydrophobe
4 1 2 3 5 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>
005096EC00000001

>  <PUBCHEM_MMFF94_ENERGY>
17.4843

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 13901908929308239213
11796584 16 18343865532579339623
11858739 19 17989209213659784991
12670545 2 18334295349238182066
12916748 109 13118002197121386246
13167823 11 18341894147001247175
13533116 47 16271653286812448014
13544592 145 17458344147935444672
13897977 58 12107787406854506019
14251717 144 18412267233459516610
14251752 14 16298380228608799530
14366163 111 13912612671078663886
14573314 32 17821726117812280053
14787075 74 12175610785418270923
15183329 4 18410012096656540085
15239154 128 11530475649077120343
15531645 54 17967249776241446585
15880784 105 11599734977859633533
17349148 13 17346891047842217477
17834072 14 18202569487868900095
17834072 8 18040718060761512257
18186145 218 17095517448109728633
18222031 100 18272941488254026366
20369508 70 18259982678542468664
20621476 91 14763763335217849863
20645477 70 18336272327010763258
20832881 197 18186800249332940760
21354914 41 18040154024513798097
21354914 88 18343304747336362664
21652331 79 11674876714692841415
21728266 224 17203600519478777831
22079108 93 8934992659914123477
2215653 11 18113337500783028483
22854114 59 11167945753187505329
23402539 116 17989204824826135793
23557571 272 15553907519238061065
23559900 14 17988360481072868016
300161 21 18271242828261378744
32948 21 17313101930096850164
4072396 5 17060339604460701461
5207 123 18340211778309780718
522135 26 17821730546224177400
5374978 207 14549022065603400546
573450 72 17846502530249616163
59682541 35 11815598801311095007
59682541 52 18042107822390899599
6333272 397 13039187000814523752
633830 44 17604143839322534129
8988823 20 17632848742218257824
960060 61 18113627789443918630
9882013 296 12175626165548451851
9971528 1 18334572477581524816

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
12.3
1.59
1.26
7.55
0.21
0.13
-3.55
0.86
-1.65
0.15
-0.39
-0.32
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.361

>  <PUBCHEM_SHAPE_VOLUME>
193.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 054-(E,E)-Methyl-farnesoate 1 (5275508)
 OpenBabel03282619383D

 44 43  0  0  0  0  0  0  0  0999 V2000
    4.9503    1.2189   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.8088    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -1.2771   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5838   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.4366   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.0359    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.3256   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.2060   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.5216    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.3335    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.2332   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    2.0521    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.7749    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.3214   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    3.2359   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.8092    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.1351    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.2260   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.2340   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -2.1070   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -2.4317   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.4530   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -0.0460    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964    0.1739   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.6463   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -0.2792    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.6468   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -2.4285    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -3.3443    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -1.8247    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    1.4502   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -1.5568    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.4996    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.2626    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.2249   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    4.1495    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    3.3807   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    3.0976   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    0.7869    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    1.9980    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    2.4931    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.2228    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.3652   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.1413   -0.8053 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 17  2  0  0  0  0
  3  4  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  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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 11  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 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  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  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  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 17  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
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5275508

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.14
11 -0.29
12 -0.28
13 0.14
14 -0.14
15 0.14
16 0.14
17 0.71
18 0.28
2 -0.57
27 0.15
3 0.14
31 0.15
35 0.15
4 -0.28
5 0.14
6 0.14
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
3 12 15 16 hydrophobe
4 3 4 6 11 hydrophobe
4 5 7 8 9 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>
00507F740000006A

>  <PUBCHEM_MMFF94_ENERGY>
28.0156

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341885342281549227
10615611 76 17896625962330399756
10730089 173 18342459257528959796
10759866 29 18339640031999755570
11595378 159 18115005460175800176
12107183 9 17759231904240780242
12596602 18 17603583036741991587
13897977 58 18411699898323004021
14251752 14 18201723942964926534
14251764 75 17909838630711692873
14573314 32 17917720080355962054
17834072 32 18194965128371333685
17844677 252 18339368560581937534
20603629 256 16588850270896148634
23402539 116 18342449370857278967
23557571 272 17988646332943182047
441001 317 18412545431265144304
445580 37 18337965579655975012
5104073 3 18261103081023022194

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.23
2.86
1.07
17.78
1.38
0.25
4.26
-0.58
-2.95
0.24
-0.54
-0.05
-0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
684.307

>  <PUBCHEM_SHAPE_VOLUME>
220.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 053-(E,E)-2,4-Heptadienal (5283321)
 OpenBabel03282619383D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -4.0931   -0.3325   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.3583   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.5748    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.9040    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.0887   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.3075    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.1826   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    0.0898    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.2890   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.2287   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.1503    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.7935   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.8549    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -1.0321   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -0.4943   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.8970    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.7754   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.6950    1.2544 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  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  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  7  2  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
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283321

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00509DF900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.7422

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10303814280509152747
12932764 1 15574984121949477585
14325111 11 18410293631177054976
177051 138 18201721721839197238
190213 19 17458064875881395653
21293036 1 14634874145445211830
22485316 2 18335416885109786818
5460574 1 9367351426718119701

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.47
0.8
0.68
1.44
0.05
0
1.54
0.13
-0.48
0.03
-0.05
-0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
290.752

>  <PUBCHEM_SHAPE_VOLUME>
100.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 052-(E,E)-2,4-Decadienal (5283349)
 OpenBabel03282619383D

 27 26  0  0  0  0  0  0  0  0999 V2000
    5.2332   -1.1546    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.2827    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.2227   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -0.9339   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.9256    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.4230    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.3320   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    0.8758    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.3064   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.1459    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -0.7224   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.7880   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.4454    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.7135    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.3818   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.7872   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -0.4525    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.8992    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.9824    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.8700   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -2.9382   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -2.6010    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.2951   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    0.9233    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.2540   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.1123    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.7423   -1.4653 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 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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  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
  9 10  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
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283349

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 0.5
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
5 0.14
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00509E1500000001

>  <PUBCHEM_MMFF94_ENERGY>
2.1291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9511462246907239542
11046707 91 18410573981004274345
11159736 12 17968366837322132202
11458722 379 18260547827055409115
12006461 19 18340487867360494283
12757275 245 18409450263056778193
13237642 15 17988350534260802928
13255334 9 18198632034199732878
14123255 352 9727640492293406931
14123260 362 8862941714290430007
14251710 61 18411138077840616227
14251732 16 18411695513884172304
14252887 29 16702025240900822668
177051 138 18411136948137675292
17834072 33 18333737922960648812
18915474 69 18260553367478227206
20281475 54 18339085998778281065
20374829 77 18408600375091912443
20621476 21 17845671273995845006
20671657 53 18261115222473938221
20828058 44 18271807869927124712
22485316 2 18335137536469032744
22926399 65 8214142953887149998
23402539 116 16805608010744964980
23403322 49 18408884057708303915
27216 239 10592042479687458671
4028521 119 11386361543475382975
4416823 128 18411419557291518825
57265010 4 17703233910308702713
59345605 10 18411978074859900194
59345606 119 18411982455388886470
59345606 38 9583250418179562971
7062679 117 18335708239070395582
8199 26 9006795184677006159

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.18
2.11
0.68
6.37
0.38
0.01
8.01
0.05
-2.29
-0.08
0.05
-0.03
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.717

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 051-(E, E)-farnesol (445070)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
    3.3039   -2.8119    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.4163    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    1.9386   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.7735    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.7948   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -0.0984    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.8252   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4556   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.9502    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.2856    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.5181   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.1917   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.4755    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.8228    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -0.0644   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -2.0078   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -1.2307    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -0.7991    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.9297   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.9178   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.5959   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.9337    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.9619    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.7129    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.0556   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    2.6417    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.6010    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.5184    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.3535    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.3843   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.1339   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.3323   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -0.2402    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -1.9075    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.0594   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -0.3570   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    1.0240   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.5100   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -2.5239   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -2.3303   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3629    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -2.6700    1.6299 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>
445070

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <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>
0006CA8E00000014

>  <PUBCHEM_MMFF94_ENERGY>
17.44

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202007603552398747
10498660 4 14056990672508956911
10730089 88 17241044288856474055
11045977 3 12679469694091681717
11118852 30 17846498102049358518
11796584 16 17988926703997110167
12173636 292 12396588502017719753
12410352 35 18202279216888948679
12916748 109 14418424329446119785
13083527 12 15912748601150855729
13237642 15 13470684858466853383
13549 16 17749105608323126153
14026960 21 11743836937203894674
14123260 362 12035450545088995693
1420 369 17274832384484072847
14251739 40 18408884057286447574
14251757 17 17024017177449434799
15239154 128 12035722145883171591
15342816 4 18130793386087622916
1798214 20 18413668028162859775
18186145 218 16298111985841012425
200 152 18341897385174408400
20621476 91 14548433861469126183
20626108 58 17203322360174543313
20645477 70 17968106338780688904
20671657 53 18409171021315868653
21069387 34 18408328791071378681
21250096 35 18202560683301831899
21503847 285 9078849488669459674
22959321 60 13470409941778583849
23253445 4 12391509819686715327
23532345 42 16056881346657313344
23557571 272 16127549067845832161
23559900 14 18334575797723100752
23596394 208 17894627088956103779
251288 83 15841549699765940128
31174 14 13470412132665663092
312425 83 17095245847094228294
32948 21 15647049335549500026
339767 52 18342727512322305966
4990 188 17385998503246812785
5161694 15 17095527304906523187
5281201 14 16877952658505188237
573450 72 17561089085845586345
59682541 52 18188750800710443991
76465 3 18060414711950871265
960060 61 18113340816650593414
9882013 296 13901907834117673165

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.01
2.27
1.72
4.21
0.79
-0.31
5.61
-3.74
-1.82
0.55
0.72
-0.27
-1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.197

>  <PUBCHEM_SHAPE_VOLUME>
201.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_050-(E)-beta-Ocimene(5281553)
 OpenBabel03282619383D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.5706   -0.7956   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    0.1126    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.8901   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.9103   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.0781   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.0528    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    1.5461   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    1.1901   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.4115    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.2897    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.0870   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -1.6429   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -1.9074   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.8105    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    0.4081    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    0.4169    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -1.1094    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    1.9915   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    1.6855   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    2.1219    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.3699   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.1621   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    2.0593   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -1.3281    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.0661    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    1.2161    0.3768 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  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 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  2  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>
5281553

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050971100000001

>  <PUBCHEM_MMFF94_ENERGY>
12.9016

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 8790593815329478633
11132069 177 18202008737518801071
12251169 10 18113619001423969954
12897270 3 10879986964976845623
12932764 1 18060417997574576502
14390081 3 17275107210735396755
15775835 57 17917991676470165011
17834069 15 18340196393736841730
17846911 113 18060138726216671649
18342897 55 13254504397204725962
18619055 16 11239728439364604885
20211469 26 16588023532899725763
20281407 28 15213012722412117202
20523700 14 10879990246484938057
20645464 45 17060338543456125175
20653085 51 14332869053419454019
20671657 53 10953458526815804342
20871999 31 11815602074492918625
21028194 46 18060144202062616567
22485316 2 14345790552359643506
230 275 18272095954541804679
23402539 116 17774140440358445167
23402655 69 12895079504619069314
23500284 214 17275109439797205867
23557571 272 16343140362847820671
305870 269 18269549459942778966
3248919 1 18410011073863694631
449060 23 12540690384316209314
528716 315 10303807722083639709

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.64
1.25
1.1
0.59
0.34
-0.01
0.9
3.07
-0.32
-0.25
0.15
0.01
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.143

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_049-(E)-beta-Farnesene(10407)
 OpenBabel03282619383D

 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  3  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>
10407

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000028A700000003

>  <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_048-(E)-beta-Damascenone (5366074)
 OpenBabel03282619383D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.3277    0.0583   -1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -1.1665   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.9833    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.1531   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.6336   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -2.2851    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.3606   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.3574    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.4297    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.0794   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.7144   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.0336    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -0.0343    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.0835    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -1.1163    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.7607    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.8192   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.5678   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -0.8889   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -2.5575   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -1.9895    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.1956    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.4552    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    2.3903    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.6535   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.2873    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    3.2805   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.0635    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.0597   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -1.0025    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.7695    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.0571    2.1828 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  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
  5 19  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  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  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 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  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>
5366074

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
23 0.15
24 0.15
28 0.15
29 0.15
3 0.14
4 -0.12
7 -0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_CONFORMER_ID>
0051E13A00000002

>  <PUBCHEM_MMFF94_ENERGY>
36.1672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18201716262846073832
11578080 2 17387953499229964572
12119455 92 17346591933445391252
12251169 10 18201437008362206552
12382932 28 18335990808709853018
12423570 1 10414494909396663757
13024252 1 17894903027688113167
13296909 8 18337379492185916628
13538477 17 17969239973517559966
13581323 91 18409453578776824970
14817 1 13827329231911191133
15076042 46 18189616034150027776
15219456 202 17775292616816824630
15375462 478 18040720242362253720
15775835 57 18270964544255302859
16945 1 18263667120416245257
17846911 113 18340770338653891569
20511035 2 17614852816220404935
20645464 45 17918279735615792602
20645476 183 17533810283690600759
20871998 184 18342179959641472447
21501502 16 18128253595795169088
21650355 55 18336259132612832328
220403 375 17758107099455775437
232386 152 18262526991055839308
23402539 116 18130491016374650863
23419403 2 17054384782855746349
23559900 14 18269571446644901590
257057 1 17624681754341008951
27216 239 17273676832254894168
2748010 2 17977406940321112997
4072396 5 18262243222972982633
43471831 8 18188492358852291010
53812654 25 18338244846264913277
54338 74 18267290113913330383
5706482 22 18338227172421775315
69090 78 17918272034982284015
77492 1 17531544143060202820
90316 7 18335699421139131264

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.15
2.19
1.24
6.1
0.49
-0.36
-0.04
2.23
-1.31
-0.09
0.11
-0.29
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.811

>  <PUBCHEM_SHAPE_VOLUME>
164.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_047-(E)-alpha-Ionone(5282108)
 OpenBabel03282619383D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -3.3167    0.0257    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    1.1448   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -0.1002   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0192    0.9926    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.3036    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -1.4163   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    1.2533   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    2.4660   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -1.4852    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.0556    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -2.6435   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -0.0071   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.0374    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.0917   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.0882   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.0162    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.8449    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.5317    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -0.1547    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    2.0868   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.3481   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    1.4329   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    3.3301   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    2.5745   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    2.5290    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -2.4434    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.0677    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.5111   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -2.8391   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -3.5365   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.0029   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.9275   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -0.8484   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.2442   -1.6361 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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  6  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  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  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
 10 12  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
 11 30  1  0  0  0  0
 12 13  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>
5282108

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.14
13 0.49
14 0.06
26 0.15
27 0.15
3 0.28
31 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0050993C00000002

>  <PUBCHEM_MMFF94_ENERGY>
24.8382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411129225775817242
10980938 120 18411985762714210045
11471102 22 18336819818970691586
116883 192 18048594820345329621
12346645 6 18409165527946805924
12932764 1 17775293737924646993
13134695 92 18189035569278041532
13296908 3 16805609191924112457
14251717 144 18412537704798495983
15490181 7 17832713747951376396
15501101 241 18200306607203011018
15775835 57 17988352775542660665
16945 1 18040422309455934550
18186145 218 17632583755699922377
20559304 39 18342460322406490545
20645477 70 18334292055198589695
20708731 107 18341060626819039190
20871998 22 18194964037206703086
21501502 16 18042967760246934899
21524375 3 17830748912014430852
21730867 7 18408045125824883951
230 275 18131355240808611465
2748010 2 17836071282979973358
276578 36 18341615961985049672
3060560 45 18341338880438169085
3248919 1 18410017624300328331
3250762 1 17548404913554465046
430814 3 17243870257373719220
7364860 26 17775005635233435991
81228 2 17614001789667420293
81539 233 17531819072528009580

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.85
2.16
1.25
8.36
0.38
0.17
-0.33
0.92
-1.64
-0.67
-0.42
-0.03
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.081

>  <PUBCHEM_SHAPE_VOLUME>
167

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_046-(E)-alpha-bergamotene(12300069)
 OpenBabel03282619383D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.6883   -0.3945   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7712   -1.5182   -0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5493    0.2889    0.8965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8733   -1.1771    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -1.1532   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7810    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    0.9885    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.0983   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.3747   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    0.4372    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.3213    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.0801    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842   -0.2545    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.5717   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.5247   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.8776    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.3463    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.6437    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.0474   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -1.9865   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -1.5076    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.2935   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.6298   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.2196    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.6721   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.2152   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    1.3167   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    1.2270   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.9027    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    2.9206    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    2.8432   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -0.2641    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -1.0916   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    0.5960    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460   -0.5558    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.1243   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.6153   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.5627   -1.5553 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
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  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 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  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 11  2  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 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>
12300069

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
8
4
3
12
6
5
9
10
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
3 0.12
31 0.15
32 0.15
33 0.15
7 -0.25
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 7 8 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>
00BBAF2500000001

>  <PUBCHEM_MMFF94_ENERGY>
45.0365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 17459177517540914877
11471102 20 18342742914306540328
12500047 106 17748826323816738091
12616999 72 16056609767353740253
12932764 1 18186517692166908827
13296908 3 17676204633221834847
14178342 30 17168704279096590659
16945 1 18200329766157183986
18186145 218 18408040689392608099
18915474 69 17203603809196639317
19050596 39 16200429152921968791
20233049 118 15574722391006037894
20279233 1 17458068161948069915
20281475 54 17346310506145922079
20645477 70 18342179925377238263
21730867 7 18409168809296434699
2255824 54 18202284675887405294
22892500 29 18408880741782496524
231179 274 18261387871287327176
23402539 116 17489870401604260081
23402655 69 17846501396267739809
23557571 272 17894633647793092829
23559900 14 18272370862783038554
3060560 45 18342459227369282414
3286 77 18114736023875998586
4047638 21 18412830209039927298
474 4 18266459986913989896
522135 26 17989489606273231163
5281201 14 18342462500018239357
542803 24 18201723942664207057
633830 44 18272090466211903599
9999458 23 18412830200597867878

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.8
1.48
1.25
12.45
0.44
0.23
0.87
0.37
-1.77
-0.13
0.05
-0.03
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.756

>  <PUBCHEM_SHAPE_VOLUME>
181.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 045-(E)-rose oxide (7093102)
 OpenBabel03282619383D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.6675   -1.5242    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.8173   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6377    0.5762   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.5138   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -0.2935    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0067   -1.3249    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.8451    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.6176   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.0556    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.3306   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    1.3104    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.2327   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    1.5318   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    0.0620   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.0994   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -0.3504    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.2053    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.8479    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -2.3120    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    1.5162    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    2.7971    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.0367    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.5035   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.2551   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.4565   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.4915    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    1.1250    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.1039    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.7140    0.9959 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  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  8  1  0  0  0  0
  5 17  1  1  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  9  2  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>
7093102

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 1 2 3 4 5 6 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>
006C3B6E00000001

>  <PUBCHEM_MMFF94_ENERGY>
16.5307

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341608239671125552
10857977 72 18114457971808725107
124424 183 18341608175462601542
12932764 1 18131350842994260878
13024252 1 12829487047927409967
13380535 21 18188781534974141458
13839132 238 18269843012472624949
14144814 61 18040148505243393786
14325111 11 18408602539639255262
14390081 3 18341606014524391424
15775835 57 17968939686621087520
16945 1 18261673769969537347
17844478 74 18340494468419253867
19973954 147 18340205288461468840
20201158 50 18343301457428558110
20528008 55 18336258028821898895
20645464 45 18412549781829664455
20653085 51 17632296739846297273
20871998 184 18338805627423802711
21028194 46 18413105043881277156
21501502 16 18264485096479189834
21524375 3 18122902023926937453
23402539 116 18341041987088223063
3248919 1 18334851727785664702
369184 2 18202561804267151631
5084963 1 18113616785299797700
6333449 129 18408885131191502775
75552 356 18187367653056554367

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.56
1.58
0.9
4.01
0.29
-0.01
0.41
-0.1
-0.88
0.38
-0.08
0.1
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.302

>  <PUBCHEM_SHAPE_VOLUME>
134.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 044-(E)-Phytol (5280435)
 OpenBabel03282619383D

 61 60  0  0  1  0  0  0  0  0999 V2000
    1.3343    4.3432    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.9023   -0.5366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0207   -2.7815   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -1.1451   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6228   -2.4286    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -2.2797    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.5597   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.2180    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -1.5911   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -0.2141   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -4.0338    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    1.3677   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420   -1.1192    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.1169   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    2.6861   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -1.0782    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    1.3102   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    2.7519   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    2.5558   -1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    2.9559    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    3.0614    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -3.1744   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -3.7262   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.0217   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -1.3782   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.5233    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -3.2310    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -3.2339    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -2.1238    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.7763   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.2727    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.4630    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.1406    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.9024   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -2.3257    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    0.5228   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    0.0825    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -3.7629    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -4.9442    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.2855    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    1.1251   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    1.5129   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -0.4483   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -2.1150   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380   -0.7912    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.4097   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    2.9425    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    3.4846   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.8994    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -0.9545    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -2.1217    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.6708    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.9933   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.3636   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    1.5094   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    3.1792   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    2.8292   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.0721    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    2.3003    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    2.9352   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    4.3728    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  6  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  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  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 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 10  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  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 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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 21  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5280435

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.14
18 -0.28
19 0.14
20 -0.29
21 0.42
58 0.15
61 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 13 hydrophobe
1 19 hydrophobe
3 14 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
005092B300000001

>  <PUBCHEM_MMFF94_ENERGY>
20.4937

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263662714012194790
12038231 1 16393526161779605640
12596602 18 17022904605163877746
12645989 146 18272371996839450446
13140716 1 18122638399124673891
13402501 40 18411980277756097345
13615921 28 16916794036211767681
14251757 5 18192728936863824182
14251764 38 18048876299537814594
14466204 15 18410569583417128306
14647877 51 18197776811626632712
20765182 40 18338508652363366306
23558518 356 17261023325624304969
3524813 1 18272365390883784627
5047190 48 17260455398273949176
5047190 69 18341602721381682904
6433294 58 18195531617514989412
9543594 6 17907581681168389516
9981440 41 18260552182273904779

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
10.09
5.86
1.02
9.37
2
-0.12
-1.24
0.13
-0.99
0.93
-0.15
0.52
0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
784.946

>  <PUBCHEM_SHAPE_VOLUME>
270.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 043-(E)-Hexadec-11-enal (5283376)
 OpenBabel03282619383D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.9912   -0.6220    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    2.6958   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    2.2020   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    1.6240   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    1.7622    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    2.1526   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.2184    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.1084   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    0.0379   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    1.6174   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -1.1201    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.7600   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.3283   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -1.6024   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -3.4897    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    0.5560    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -3.0522    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    3.5561    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    3.0586   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    3.0066   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    1.3847   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.2905    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.7515   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    1.0039    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    2.6196    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    2.5105   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0180    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.0214    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.9168    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.7020    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.2638   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.3090   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.3588   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.4135    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    2.0348   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -1.5780    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -3.1880    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -3.5480   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.5124    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.9366   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.1505   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -3.8915    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -4.3010   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.9134    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.2655    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.6688   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -3.8978    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  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 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  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 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 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>
5283376

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.45
36 0.15
41 0.15
44 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
4 12 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00509E3000000003

>  <PUBCHEM_MMFF94_ENERGY>
-1.1969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18336273400847766747
12038231 1 18122344571225556983
12596602 18 17060337444271863705
13402501 40 18410014299494630522
14251705 54 17762615088771343774
15006816 218 18410859867218255679
15256400 18 18338799026063914571
17093844 170 18411417310860235800
19930381 70 18193557753413472659
20621476 13 17905598913689352151
20621476 7 18049734206296585211
20645477 70 18259704514353293796
21197605 99 18269838782267968127
21673915 165 18413103978861314933
23227448 37 18341331171415503607
3052486 1 18190471635022959524
33824 294 18339357475055263440
338550 245 18263085564374399621
5282274 181 18409731793836551780

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
9.53
4.6
0.79
7.86
3.28
0.04
-2.65
1.7
0.23
-0.34
-0.36
-0.16
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.66

>  <PUBCHEM_SHAPE_VOLUME>
218.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 042-(E)-Geranyl acetone (1549778)
 OpenBabel03282619383D

 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0937   -1.7206    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    1.9777   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.0438   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    1.5237    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.4118   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.4850   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    0.3992   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    0.2482   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.7889    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -0.8887   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.4962    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -2.1313   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -0.9866    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    0.1687    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    2.1098   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    2.9688    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.4861    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    2.3029   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.0244    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.1268   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    0.7174   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.9320   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.1332    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    0.2696   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.0347    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.7115    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.4574    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -2.9828   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.3608   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -2.0176   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -0.0296    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -1.5267    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -1.5490    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    0.8656    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    0.6998   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -0.5868    0.6200 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 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  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 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 10  2  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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  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>
1549778

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
11 0.45
12 0.14
13 0.14
14 0.06
2 0.14
21 0.15
24 0.15
3 -0.28
4 0.14
5 0.14
6 -0.29
7 0.06
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0017A5D200000004

>  <PUBCHEM_MMFF94_ENERGY>
13.108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18341611538195141135
13167823 11 18334294219703727722
13237642 15 18343577452338144664
14123255 352 10447934957859350075
14123260 362 8646773304812030231
14251740 79 16588031259393015323
14251752 14 17895181196283752895
15239154 128 10592036964670031346
17834072 14 18113904870510745242
17834072 33 18259990383882719756
18186145 218 15719395070179516845
18785283 64 17843102960862358784
19784866 170 15338851836547872425
200 152 17894349981924027620
20112054 13 13830140472763966745
201361 129 11240007732550949980
20621476 91 18128516331893007442
20645477 70 12829488096153105976
20871999 31 18040984125912815925
21061003 4 17346875650442821777
21079973 296 18411981368767376820
21673915 165 18410853252937634046
21728266 224 18261096453355779522
22485316 2 18336262349611908532
22959321 105 18410854322268095484
23402539 116 17312820455262752964
23403322 49 18335699464362694999
23557571 272 18268710519775840940
23559900 14 18408877451869540504
27216 239 11167944680194936663
32948 21 8790887410983161466
474229 33 18272366495038558806
5104073 3 18269833130216938650
59345605 10 18341326785915887934
59345606 119 18410856568235148535
7062679 117 18334580148619442782
76465 3 18411696629700086207

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
10.62
1.87
1.1
9.63
0.16
-0.36
5.24
-0.67
-1.71
0.2
-0.74
0.06
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.631

>  <PUBCHEM_SHAPE_VOLUME>
176.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 041-(E)-Citral (alpha citral) (cis-citral) (638011)
 OpenBabel03282619383D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.9102   -1.3533    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.8055    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    1.6169    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.8320   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.2455    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.6400    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.9377   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -0.0609    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.9720    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.4332   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.9782   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8297    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.7117    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.8708   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    2.3458    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.0304    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.6847   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    0.2947   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.9688   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -2.0815    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -2.7858    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.0935    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -0.5197   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.5393   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.1975   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -0.0994    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.2870   -1.2366 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 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  8  2  0  0  0  0
  5  6  2  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
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  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 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638011

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
16 0.15
2 0.14
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <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>
0009BC3B00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.2141

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16298395647140465504
14115302 16 18046345223807376684
14252887 29 17917438665213562858
15276787 5 13182747987563794326
18186145 218 13840268069908732045
18522851 12 18194705703460944994
18522851 268 17531806844687676022
19766037 51 18337122231849919783
20201158 50 18335415815626072170
20281407 28 18334858324855444251
20645477 70 18200308961235525063
20711978 78 18057872726851040289
20711983 138 18200022928728703617
20820808 20 11891599257078783405
20871998 22 18202569470862922288
23500284 5 18269556052690821707
23557571 272 17458888405875221964
528862 383 18057882639619592308
58734985 102 17313950860537541829
59915604 170 15575009406490709748
81228 2 17413303564690091040
94968 8 18337677519650367307

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.42
1.93
1.21
1.77
0.02
0.51
-4.01
0.13
-0.12
-0.4
-0.38
0.17
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.401

>  <PUBCHEM_SHAPE_VOLUME>
138.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 040-(E)-4-tetradecene (4-tetradecene) (5364426)
 OpenBabel03282619383D

 42 41  0  0  0  0  0  0  0  0999 V2000
    1.7818   -0.1808    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    0.4624   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.7052    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.4520    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.0143    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    0.2127   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.8815    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.7130   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    0.1868    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -0.0435   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.0217   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091   -0.7178   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117    0.2023   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177   -0.5078   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.4287    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.1284   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    1.3893    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.7470   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.9847   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.6328    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -1.3930   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.7013    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -0.9322   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.3174    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    0.4833   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    1.1430    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    1.7960    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    1.1899   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -1.0022    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -1.6330   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -0.1445    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -0.7232   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    0.8627    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    0.2316   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    0.3115   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948   -1.0743    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -1.6040   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413    0.5527   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    1.0909    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567   -1.3827   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8647    0.1673   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0377   -0.8405    1.0420 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  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 12  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 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5364426

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 0.14
31 0.15
35 0.15
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051DACA00000001

>  <PUBCHEM_MMFF94_ENERGY>
-5.3258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18113336414720506187
11315181 36 18341618131112462993
12091667 2 17894632544149936969
12714333 28 14634868647612811880
13288520 33 18272651251449170641
13533116 47 13840249386986351680
13885169 127 17703795778067554289
13964095 4 18186516593077189909
14123256 10 18113617880690576834
1420 363 17489870440538371662
14251764 18 18060422395652638618
14251764 46 18410856559639815562
14729087 3 8358265834798357847
15048467 5 11025796496281482622
15690457 1 17775562043951542150
15716309 27 16559029393873746916
17834072 8 16587744243765859076
17834076 25 11746936486030872033
18006028 8 17775283863394127961
20281389 69 9655577405045132766
20735858 18 15410896258021259012
20767249 213 11746937585679623887
21130983 4 8286198362119124382
21150785 3 17095242522910535006
21267235 1 18343867718564472305
22224240 67 13039182606694059388
23035841 295 18202281411933520391
23521765 1 18341894090834051072
246663 6 17918277558020024247
28498 318 17988644068941184581
33532 11 16773801364288955006
33684 2 18410573980856490346
42788 4 18411418406282643952
4325135 7 18408323285060572462
59682541 35 14189286084595136998
8209 1 18410573985151451141

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
25.51
0.84
0.69
3.41
0.01
0
-5.29
-3.55
-0.08
0.01
-0.01
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.669

>  <PUBCHEM_SHAPE_VOLUME>
187.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 039-(E)-4-dodecene (5364443)
 OpenBabel03282619383D

 36 35  0  0  0  0  0  0  0  0999 V2000
    1.7718   -0.7083   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.3300    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.3358    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.0301   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -1.3564   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    0.9694    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -0.9736    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.5292   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.3097    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -0.6930   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.0869   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    1.4914    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.6931    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.7856   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.3065   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.4405    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -0.2753    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.6605   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -1.0260    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -0.1002   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -2.3447    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -1.4483   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    1.0690    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.9577   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -0.9300    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.4414    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370    1.2582    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    0.4453   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.0463   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.3462    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.7446   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.8225   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    1.1177   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    1.5086    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650    0.7947   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    2.4917   -0.1992 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 10  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 10  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
 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>
5364443

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.29
25 0.15
31 0.15
5 0.14
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 8 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051DADB00000002

>  <PUBCHEM_MMFF94_ENERGY>
-4.9599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335141985875582493
10354089 29 17312824865977679988
117890 112 18410292523581979232
12091667 2 18410575127702818963
12670543 26 17775290439173355974
12714333 28 17918555725998387530
13288520 33 9799690403162070595
14123238 8 9079124358350537426
1420 363 10809341135674562976
14251764 18 18114177544988878555
14252887 29 13623522425041287714
14350574 20 9871747992409334450
14729087 3 18342171181208679232
15048467 5 18409448085286988452
15242439 84 17632858654986874418
15501527 16 18408323281023983241
15501527 24 13183021834747171830
15716309 27 11530483337084254992
15778101 99 18411703180020954843
17834072 8 17561362889557161929
17834076 25 18410292523064930118
20281389 69 18186516592286197852
20526848 3 18410578353750928345
20605781 2 18411418397529016639
20621476 21 13038319546745141861
20621476 66 18408045117071704836
20621476 8 18334858286701879134
20645477 56 18410572890520509039
20645477 70 17417541219710352310
20724930 69 18333731320978664651
20767249 213 18335420166870898369
220451 1 16588021334214152114
23218964 4 18412262844313871146
23402539 116 18272083928818044230
23402655 69 17988923357879898143
270888 7 18266176120547986381
28498 318 18272092665889514590
2916195 48 18410008870756110913
293599 30 18410011035293131307
300161 21 17917425445726361758
351380 3 9727631696284800157
42788 4 18410855490673097698
49783359 22 8070029969345846561
57483677 66 10231764374747787708
7062679 6 18334018280470636309

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
17.06
1.34
0.69
6.57
0.13
0
9.67
-0.63
-1.37
0.01
-0.06
-0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.948

>  <PUBCHEM_SHAPE_VOLUME>
159.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 038-(E)-2-tridecanal (5283363)
 OpenBabel03282619383D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -7.6022    1.1490   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5756   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.2233    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.0256    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.2657   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8036   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    0.5108    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.2726    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -0.0608   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.0001   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    0.7962    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.4304    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    0.1167   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128    0.6385    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -1.6289    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.5361   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    0.1737    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.2801    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.0335    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.0832    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.2367   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.3206    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.8669    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -0.7260   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    0.5170    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5555   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718   -0.3560    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.7973    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -0.1171   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -1.0818    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -2.0568    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.9786   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837    0.8524    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227    0.3688   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    1.8141   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.4899    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.1920   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    0.5449    1.3362 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 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 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
 11 35  1  0  0  0  0
 12 13  2  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
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283363

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
12 -0.29
13 -0.14
14 0.5
36 0.15
37 0.15
38 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00509E2300000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.783

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17632296779060022595
11315181 36 16917071092062755915
12091667 2 18411420635629328331
125118 31 18261395576812616892
12714333 28 18343865519572735211
13073987 5 13407338652074440594
13533116 47 17531235133570443138
13964095 4 18202565072884885445
13968360 50 16271932584266873478
14123256 10 13470689243818477189
14251764 18 16443345385990370331
14251764 46 18410856563934776359
14729087 3 18335137579550626525
15048467 5 18334857216674793007
155225 1 18335981979486830573
15690457 1 10592043544570699364
15716309 27 11314031279138211969
17834072 8 17632858633216489363
17834076 25 17167581596109429602
18006028 8 15482672377145650170
20281389 69 18040150699623814852
20621476 66 17968098655126660378
20621476 8 18261111851061429406
20735858 18 12612752415034268168
21095086 128 11167947957471455964
21130983 4 17530686519795745060
21150785 3 15339117944152612373
21267235 1 11025794289174993502
21304253 13 18113337530827169092
220451 1 16443341001208686418
22224240 67 15285358444251905016
22896161 15 9655574110831291666
23035841 295 11097857393328700265
23402539 116 18343579676535273943
23521765 1 18341895194645933898
246663 6 8574713511597794328
28498 318 18271528616060501030
33532 11 9295299330929888304
33684 2 17989207040902270030
42788 4 18201440298396786906
57583515 80 17847063289732935883
59567204 34 18340769248418565721
59682541 35 11602829007801289916
8209 1 18411138038911467522

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.52
0.95
0.7
6.12
0.02
0.01
9.05
-2.02
-0.62
-0.04
-0.11
0
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.976

>  <PUBCHEM_SHAPE_VOLUME>
180.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 037-(E)-2-Nonenal (5283335)
 OpenBabel03282619383D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -5.2467   -0.6705    0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5784    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -0.3588   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.0113   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.1466    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.9318    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -0.7456   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    0.3918   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    0.1191    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.4041   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    1.5611   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.7256    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.3491    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.4917   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -0.9817    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.1216   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    1.1540   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.2335    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.0669    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.9234   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -1.7544    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.3374    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -0.8208   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.2391   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.2639    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.5425   -1.3790 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  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 21  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 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283335

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
24 0.15
25 0.15
26 0.06
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 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>
00509E0700000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.7875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10519985984591556514
11062470 55 8862942779637355188
11401426 45 11674881099896226156
114248 4 14634869755782893993
12714333 28 12179845009060329934
13690532 89 18260547818591477062
14123238 8 18272932730499140132
1420 363 18410296908595992858
14251718 22 16225768531880814850
14252887 29 17632304449650125918
15242439 84 12685095882237822964
15501527 16 9871743611394817695
15501527 24 13984664767168121051
17834072 33 18041001777885277084
17834076 25 8862942775442491252
18342897 14 13398630554215748530
187816 3 15068341207143445029
20605781 2 9655576313875136462
20645477 56 10519982668924231273
20645477 70 12829472724370123760
20719005 15 18411981356167318038
20724930 31 18410575093263576000
20724930 69 11096165240443471916
20767249 13 18113617889032533123
20767249 213 11095880471369217987
20828058 44 16988840609574408591
21119208 17 14706927349773329675
22485316 2 18409726253376154103
23402539 116 17385718080500153821
23402655 69 12252173083064218195
42 15 17775567541530532756
42788 4 18410292510243429196
449060 50 14549019879301717940

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
12.22
0.87
0.69
1.73
0.04
-0.01
-4.11
1.08
0.04
0.01
-0.09
0
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.474

>  <PUBCHEM_SHAPE_VOLUME>
128.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 036-(E)-2-Decenal (5283345)
 OpenBabel03282619383D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.8864   -0.6926    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.3140   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    0.5950    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.2231    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.0381   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -0.6624   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.9018    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -0.1703    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    0.3928   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.0892    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084   -0.4008   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.3944   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -1.3241    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.5998   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.6919    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    1.2317   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.3188    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -0.9777    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.0485   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -0.7227   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.6820    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    0.9723    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    1.9219   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    0.8346   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -0.8386    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -0.1377    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.2898   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    0.1845    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -0.4892   -1.3514 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 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 24  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 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283345

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.5
27 0.15
28 0.15
29 0.06
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

>  <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>
00509E1100000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15123509211989174458
11401426 45 11674881095358659236
12714333 28 11602821302445136334
14123238 8 18272651242674437876
1420 363 18412266133799948950
14251718 22 17675924296263693148
15048467 5 11312054353174062162
15242439 84 12324246065869754100
15501527 16 10735873980493350303
17834072 33 17968099750332550828
17834072 8 11530483316163209026
17834076 25 18409730659759353210
18342897 14 13183019618201266122
187816 3 14851605479471434029
20281389 69 11672066328543968114
20645477 56 11095882661881679697
20645477 70 12540960877557813080
20719005 15 18411418406198085508
20724930 69 11455889161173382797
20767249 13 17821729433558466376
21130983 4 14548732933169551898
23218964 4 9151175350812669860
23402539 116 17458059344200921653
23402655 69 12324232871846135233
42788 4 18334294262547827700

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
15.06
0.84
0.7
2.44
0.04
-0.01
-3.99
1.98
-0.13
0
-0.06
-0.01
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.904

>  <PUBCHEM_SHAPE_VOLUME>
141.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 035-(E)-2,5-Dimethyl-1,6-octadiene (5362878)
 OpenBabel03282619383D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -0.5667    1.1508   -0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5567    1.3348    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    0.0520    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.5096   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.2288    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -0.6719    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.9102   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.0578   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.9272   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -1.8246    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.7474   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    1.7689    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    2.0726    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.3135    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.6185    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    2.4026   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.9905    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    3.1853   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.5205    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -1.2069   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    0.3979   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.9289   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -0.5775   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -2.4625    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -2.4494   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.8154    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.4597    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.9280   -0.6271 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  6  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 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  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  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
 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>
5362878

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
19 0.15
20 0.15
24 0.15
25 0.15
3 0.14
5 -0.29
6 -0.28
7 -0.29
8 0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051D4BE00000001

>  <PUBCHEM_MMFF94_ENERGY>
5.4639

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17979062800041684816
12897270 3 18408325479904755716
14128692 85 18340216283445682948
161256 15 18341888657721800096
17990270 104 17903914805520773955
18380122 1 18126824183502972640
20201158 50 18410569630281986075
20645476 183 17684094573595643887
20645477 70 17614551975817314671
20711978 78 16916775327365679032
20711983 138 17059222423269118642
20711985 344 18263630806362269089
20871998 22 18338230587142165715
21061003 4 17632285792211874704
23235687 12 17897163520700234980
23552423 10 18117279155542615554
2748010 2 18194946647000016661
449060 23 18059585744544948735
66348 1 18341327915429307951
81228 2 18336531730198454361
9939556 21 17898574168364646446

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.18
2.39
0.94
0.13
0.54
-0.13
-2.3
0.6
1.23
0.39
-0.31
0.16
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
375.758

>  <PUBCHEM_SHAPE_VOLUME>
133

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 034_CID_5282772
 OpenBabel03282619383D

 66 65  0  0  0  0  0  0  0  0999 V2000
   12.0498    3.9497    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047    2.6473   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1287    2.3524    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5835    1.0499   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2075    0.7551    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.5474   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864   -0.8422    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -2.1447   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -2.4351    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -2.6253   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9157    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.9030   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -2.1979    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -1.1852   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.4801    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -0.4674   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765   -0.7623    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    0.2504   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5687   -0.0445    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5848    0.9682   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9608    0.6733    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9617    1.6708   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6105    2.5294   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2434    1.6054    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0301    4.1598   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3684    4.7677    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    3.8497    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4153    2.7473   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861    1.8293   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181    2.2523    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    3.1703    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4941    1.1500   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2649    0.2320   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970    0.6550    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261    1.5730    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5729   -0.4473   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438   -1.3653   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758   -0.9423    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -0.0243    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518   -2.0446   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -2.9626   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642   -2.4865    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -2.5739   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -3.9226   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -2.8403    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.8961   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -1.9784   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -3.2048   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -2.1225    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.1783   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -1.2606   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.4870   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -1.4047    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    0.5395    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.5428   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.7692    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227   -0.6869    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825    1.2573    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464    0.1750   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8788   -1.0514    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5149    0.0310    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747    1.9751    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386    0.8928   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2710   -0.3336    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9071    0.7488    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8856    2.2454    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  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  2  3  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  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 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  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 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  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
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 21  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
>  <UNIQUE_SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(O)=O

>  <USER_SUPPLIED_SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=O)O

$$$$
NMPC_033-(E)-beta-Ionone(638014)
 OpenBabel03282619383D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5813   -1.1325    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.1159   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.6315    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    0.6915   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.0365    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.7684    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.3367    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.6968   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -2.2594    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.3622    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    2.5176    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.3162   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -0.1434   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.6750   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.5107    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.3853   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.9879   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    0.5948   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    2.1009    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.6342   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.9241   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -2.1631   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -2.4679   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.9846    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.8224    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.8749    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.2256    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.9868   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    2.2702    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    3.2744    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.1642   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701    0.0024   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    1.3302   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    1.2830   -0.0038 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  5  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 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  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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
  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  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>
638014

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
1
5
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
27 0.15
31 0.15
5 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0009BC3E00000003

>  <PUBCHEM_MMFF94_ENERGY>
33.2318

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18123747823288828305
12423570 1 10192766802050334755
12932764 1 18131631227233862202
13024252 1 17822012029811947547
13380535 76 18339641122831868622
14115302 16 17896044393719571327
14911166 2 18411691093872350773
14993402 34 18272080600482192333
15669948 3 18341609330597885670
16945 1 18272640256227228897
18186145 218 17312818273735773458
20279233 1 17346595266756841822
20510252 161 18341899545469235472
20645476 183 18040437689486051143
20871998 184 18272939323031398527
20871999 31 18409724097344730861
21524375 3 18052252899693902121
22213442 358 18199467843066285276
23402539 116 18201144460685526293
23557571 272 18201168715062321780
23559900 14 18413385420169221408
2748010 2 17978781634571644673
3312278 4 18262243317140431570
4175511 318 18408321072946686948
6333449 129 18272088275203751577
81228 2 18271255910779443344
9709674 26 18412550877521546334

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.06
2.28
0.96
6.85
0.39
-0.15
0
-0.99
-1.23
0.35
-0.14
-0.36
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.539

>  <PUBCHEM_SHAPE_VOLUME>
167.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 032-(cis-para-), 3-octanyl acetate (or cis-para-3-octanyl acetate) (521238)
 OpenBabel03282619383D

 32 31  0  0  1  0  0  0  0  0999 V2000
    2.1952    0.0034    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.7953   -1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.0762    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    0.6790   -0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5500    0.4887   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.3636    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    2.1332    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.1697   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    2.8509   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -0.6887    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.2977   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.1033    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.0750    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.1337    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.6860   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.5203   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    1.5145    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -0.4167    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.3899   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    2.1629    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.6877   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    1.1875    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.2383   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    2.8366   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    3.8962    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    2.3908    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -0.2608   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -0.7503    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.7046   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -2.0945    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -1.7009    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -3.1390    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  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  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 24  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
 10 29  1  0  0  0  0
 11 12  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>
521238

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 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>
0007F41600000001

>  <PUBCHEM_MMFF94_ENERGY>
10.496

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265613380541300740
12346645 6 18340768246804332228
12532896 13 17762901365738353932
14251717 144 18412825793945721023
14252887 29 18129944472969868826
15477762 27 18412263921696625679
18186145 218 17748820813879891173
20339313 130 18342740689265717169
20369508 70 18187638081535882387
20559304 39 18131917065491326233
20645477 70 18411981390701383247
20671657 53 18336264535802899377
20708731 107 18410860979330195716
20871998 22 18127693734118308478
21501925 9 18341605984517597347
2255824 54 18410857684937259815
22959321 4 18410856568947097041
23532345 1 18264773332161640457
23558518 356 17187835962320416524
3071541 37 18263368143237157740
7364860 26 18341333378748845824
81228 2 17693097362283157280
81539 233 18190179177409074092

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.83
2.56
0.79
12.92
1.09
0.06
-2.62
-0.48
-4.01
-0.06
-0.29
-0.26
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.371

>  <PUBCHEM_SHAPE_VOLUME>
150.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 031-(cis)-Linalool oxide (furanoid) (22310)
 OpenBabel03282619383D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.4030    0.5605    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2729    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0117   -0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5338   -0.3367    0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3335   -1.4934   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.4818   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.2830    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.8206    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.3442   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.7916    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4113   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.7149   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    0.4493   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.9636   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.0497    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -2.4419   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.2636   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.5173    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.0232    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -1.3216    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.1015   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.0114   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.4377   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    2.2521    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.9984    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    2.2938   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.1451   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.1125    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.1871   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    2.3462   -0.4858 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  6  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>
22310

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
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>
0000572600000002

>  <PUBCHEM_MMFF94_ENERGY>
30.7595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 15841562863566337683
12932764 1 17458629943496287127
14648413 74 18122920732355936549
15775835 57 17918278631967576473
15852999 172 16226037920851281627
16945 1 18337964479468749790
170605 34 18333733554540902748
17990270 104 18265897951751244030
19837323 101 18055642964941474654
19973954 147 18268996375629229533
20511035 2 17484511248802162207
20715346 28 15285642041021541737
21028194 46 18060696195538569990
21040471 1 18059846260160271990
21061003 4 16736046260883718738
21501502 16 18268991999205072573
21524375 3 18262518229591938172
23552423 10 18198906911726374863
2748010 2 18057042411019987527
3248919 1 18339634547468644287
369184 2 17386000646477620041
5084963 1 17846495907114789263
528886 8 18201158840578697094
81228 2 17341793879176465495

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.45
1.65
1.17
0.8
0.34
-0.44
1.43
0.27
-0.33
0.27
-0.16
-0.29
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.121

>  <PUBCHEM_SHAPE_VOLUME>
142.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 030-(cis)-Dehydrolinalool oxide (62842)
 OpenBabel03282619383D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.3596    1.2012    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.6960   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    0.4407   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4722    0.3783    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.8936   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    0.7270    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.0636   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -0.9869    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    0.3452   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.4822   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.1494    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.1176   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    1.7573   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.9686    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -0.6674    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.7365   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    1.9668   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.3514   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.7477    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    1.0751    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    0.2748   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.3772    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640   -0.3025    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -1.7365   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -2.1782    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.6666   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -3.1804    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  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  8  1  1  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  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
M  END
>  <PUBCHEM_COMPOUND_CID>
62842

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.14
11 -0.18
19 0.15
20 0.4
27 0.18
3 0.48
4 0.14
6 -0.29
7 -0.28
8 -0.2
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 7 9 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F57A00000003

>  <PUBCHEM_MMFF94_ENERGY>
13.3593

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15626220213011112353
10922523 26 18114174190766944677
12616999 72 18041289853836474351
12932764 1 18271814527063149593
14144814 61 18201725037553819977
14325111 11 18410855464913726545
14350558 41 18341331089478425634
15775835 57 18411143549491788471
18186145 218 18131918156782199977
18342897 55 17897175821423403948
18619055 16 18410291398126377023
20201158 50 18187649067903982898
20279233 1 18272085037051436257
20523700 14 18337114552648685975
20645476 183 18337399347862184463
20645477 70 18335138648849965567
20653085 51 17603868845673285645
20711985 344 17201945655367809497
20711985 365 18191866721625595253
21499 59 17897461703126328564
22169311 21 18411125957585188811
23532345 88 18113617850604862990
23552423 10 18261395520328688795
23598291 2 18194700171426880052
3248919 1 17894348908166386025
581208 293 18334292084814675314
8030462 33 18340780281313128209

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.45
1.64
0.98
4.79
0.94
-0.08
0.34
-0.97
-1.15
0
-0.44
-0.25
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.781

>  <PUBCHEM_SHAPE_VOLUME>
138

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 029-Arjunglucoside I (14658050)
 OpenBabel03282619383D

105110  0  0  1  0  0  0  0  0999 V2000
    8.2403   -1.6171   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745    0.5198   -2.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    4.3349    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -0.7228    2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -0.1775    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.0477   -1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -1.3527   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -2.1755    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -3.5359    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5689   -4.4466   -0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -1.8761   -3.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.1432    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8273    0.4264   -0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0510   -0.5402   -0.8117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7435    1.1088    0.8831 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6007   -1.0578    0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3194   -0.8514    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.7824   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.7861    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -1.8061    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2066    2.4415   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2372    1.1479   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    0.2993   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.6369    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    1.7620    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8438   -1.2181   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    1.5327    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183   -0.9112   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8964    1.7911   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.4085   -1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6655   -1.6859   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    2.2111    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    3.9912   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5491    2.5396    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    4.6804   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -2.0009    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -3.2180   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    4.0504    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.4137   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    4.5455   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    6.1917    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.4595    0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0029   -1.9558    1.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6662   -3.2582    0.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0773   -2.6105   -1.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1710   -3.1553   -0.4467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5927   -2.3886   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.2300    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.1395    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.1227    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.4252    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -2.6778    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1412    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    2.2817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.9277   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.4639   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.2404   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.6044   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.3720    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.5576    2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -2.1065   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.5957    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -0.8532   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.4866    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.0606    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -0.0292    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.2765   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.2365   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.5946   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -1.9806   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.4126   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    2.8741    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    2.8491    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    1.8029    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    4.3850   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    2.1766    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    2.3396   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -2.5099    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -2.5960    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -3.8177    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -3.7662    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -3.2016   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    4.2699    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    4.5067    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    5.0147   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341    3.5064   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    5.0391   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    6.3827    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    6.6944   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    6.6712   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -1.0103   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517    0.8019   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    5.2382    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045   -0.4694    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -2.1345    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.1871    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -4.1077    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -3.3054   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554   -2.5054   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -2.8534    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -3.3107   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980   -1.6473   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053   -2.7888    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033   -4.3288   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -2.5431   -3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 91  1  0  0  0  0
  2 30  1  0  0  0  0
  2 92  1  0  0  0  0
  3 33  1  0  0  0  0
  3 93  1  0  0  0  0
  4 36  1  0  0  0  0
  4 94  1  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
  6 39  2  0  0  0  0
  7 42  1  0  0  0  0
  7 45  1  0  0  0  0
  8 43  1  0  0  0  0
  8100  1  0  0  0  0
  9 44  1  0  0  0  0
  9103  1  0  0  0  0
 10 46  1  0  0  0  0
 10104  1  0  0  0  0
 11 47  1  0  0  0  0
 11105  1  0  0  0  0
 12 13  1  6  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  6  0  0  0
 13 22  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  1  0  0  0
 14 23  1  0  0  0  0
 14 31  1  0  0  0  0
 15 12  1  6  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  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 21  1  0  0  0  0
 18 29  2  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 28  1  6  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  1  0  0  0
 21 54  1  0  0  0  0
 22 29  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 30  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 34  1  0  0  0  0
 25 39  1  6  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  6  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  6  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 21  1  6  0  0  0
 33 35  1  0  0  0  0
 33 75  1  0  0  0  0
 34 38  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 38  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 43  1  1  0  0  0
 42 95  1  0  0  0  0
 43 44  1  6  0  0  0
 43 96  1  0  0  0  0
 44 46  1  6  0  0  0
 44 97  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  6  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14658050

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.68
10 -0.68
100 0.4
103 0.4
104 0.4
105 0.4
11 -0.68
15 0.14
18 -0.28
2 -0.68
21 0.14
22 0.14
25 0.06
28 0.28
29 -0.29
3 -0.68
30 0.28
33 0.28
36 0.28
39 0.66
4 -0.68
42 0.56
43 0.28
44 0.28
45 0.28
46 0.28
47 0.28
5 -0.43
6 -0.57
67 0.15
7 -0.56
8 -0.68
9 -0.68
91 0.4
92 0.4
93 0.4
94 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 1 donor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 35 40 41 hydrophobe
6 12 13 14 16 17 19 rings
6 12 13 15 18 22 29 rings
6 14 16 20 23 28 30 rings
6 15 18 21 24 25 27 rings
6 21 25 33 34 35 38 rings
6 7 42 43 44 45 46 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
47

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00DFAA0200000001

>  <PUBCHEM_MMFF94_ENERGY>
200.0392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
126.991

>  <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17911808963990012319
10622 236 18187083936270620842
11062273 23 18269559347717273705
11115154 58 18261392300105542957
11135609 149 18123456435976017357
11227688 84 18337672026856967117
11331351 85 18201165451172078913
11607047 403 18051122890163143424
11763715 3 18263667176035263773
11991303 11 18045496422865038437
12106331 60 18410017632553276598
131258 43 18265059200489150052
13690498 29 18413390925536728989
13692115 27 18342736373430051307
13782708 43 18131910451685009858
14068700 675 18335421291872859285
14114206 34 18113610184663265513
14118638 360 18259991483531491014
14856354 85 18198341758597603780
15131766 46 14856167383148077581
15361156 5 18410578374935283257
15444296 8 18411703197332706573
15448158 91 18202846564994467206
15484559 13 13344826734705951564
15876981 60 18261404325286388117
15968369 26 17323800444813428497
16989713 51 18272933808478163062
17686467 74 18412259576065545696
19841028 212 17771056388038007871
20511986 3 17678741125201900096
21223535 225 13768192887838251383
21639891 77 18202002096956783801
23569914 152 13192546809737443674
3388396 114 17898595290788008380
3504750 166 17972589997138778034
397830 11 17846769720629330672
42767 28 16443331114183590575
44280117 145 18337395938248715318
504843 32 18047752594950461389
5080951 261 18200305525172004361
508180 173 15140956288046891807
5223283 242 18264757948458796135
6058803 2 17969787367769367976
613672 6 18193254494689743243
6673363 416 18339936991462943556
6691757 9 18129390302715708137
6700243 42 17913806905277160788

>  <PUBCHEM_SHAPE_MULTIPOLES>
902.68
18.66
6.49
2.41
19.91
6.65
-0.53
-22.9
-2.4
-14.8
-0.3
-0.68
-1.28
-1.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1921.311

>  <PUBCHEM_SHAPE_VOLUME>
493.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 028-(7Z)-Hexadecenal (5364438)
 OpenBabel03282619383D

 47 46  0  0  0  0  0  0  0  0999 V2000
    4.6933   -4.0351   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.3676    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    1.6601   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846    0.2333   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.7370    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -1.0722    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.0482    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782   -1.2094   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    1.0017   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.0815   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3162   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    3.2645    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -1.3879   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    2.9548    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -2.4697   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.5013    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -3.8263    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    0.3210    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -0.4915    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    1.7112   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.5215    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    1.0826    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    0.2936   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    0.8864    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    1.6603    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -1.9227   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -1.1269    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    3.8850    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.1589   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -1.2040   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8881   -0.3384   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    1.1871   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    0.6399   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.2501    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.2676   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    2.1262   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    3.0205   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    3.7112    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.7141   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.2125    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    3.1765    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4533   -3.3648   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9974   -2.5168   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683   -2.4871    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -2.2169    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.6714    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -4.6387    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  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 15  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 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  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 14  2  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 41  1  0  0  0  0
 15 42  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 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364438

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 -0.29
14 -0.29
16 0.06
17 0.45
38 0.15
41 0.15
47 0.06
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
3 10 13 16 hydrophobe
3 9 11 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0051DAD600000001

>  <PUBCHEM_MMFF94_ENERGY>
0.3432

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 18051697646554172214
11069576 57 18335427850577954142
12107183 9 18199762345391280305
13533116 47 18409167744777879455
13955234 65 18128250301977487113
14251740 57 18342171129500403114
14429380 30 18264211309842456130
14429380 56 9655030901391673203
15003188 105 18410863161447850134
15110567 62 18338519758705597387
17492 89 18338233752411925310
17859628 70 18339920519049721928
19026451 147 18410291398126909954
19032999 76 17754723937175014786
19427546 62 17619908800066825329
20621476 51 17979358564596083306
20645477 70 18335414737853479529
20775530 9 17971202430359453450
20843269 155 18046338627144467906
22224240 67 17842549932141349320
3014965 18 18411414043170702517
345986 75 17775010098279372449
444735 79 18266158584296432826
556388 4 18410857663457232977
56633871 153 17908996413208965385
59682541 52 18337099164577391031
6433294 58 18337675329259283435
7970288 3 18195244412514030574
88748 71 18337114462528219081

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
14.35
5.63
0.89
29.43
3.54
-0.08
15.92
-2.23
-8.86
1.06
-0.46
-0.28
-0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.318

>  <PUBCHEM_SHAPE_VOLUME>
218.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 027-(6E)-Nerolidol ((E)-Nerolidol ) (5284507)
 OpenBabel03282619383D

 42 41  0  0  1  0  0  0  0  0999 V2000
    2.9783   -1.9351   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.7057    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353   -0.3860    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    0.9412    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.1625    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.7747    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.9944    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.9412    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.3553   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    0.8643   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    2.3256   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -0.4438    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.5677   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    1.0804   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.7126   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -2.8063    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -0.3880   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -1.2140    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.9314    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.7865    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.7810    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.9531   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    2.0835    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.3068    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.0414    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.7236    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.5355   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.0961   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.8259   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    1.9879   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    3.4201   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    2.0190   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -2.1422   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.4649    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    0.9748    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.8107   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -2.0723   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.4412   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -0.7835   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.6647    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -3.0934    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -3.6361    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  6  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  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 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  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 14  2  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 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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>
5284507

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
16 0.14
2 0.42
21 0.15
27 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.29
6 -0.28
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
3 13 15 16 hydrophobe
4 6 7 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0050A29B00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.037

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341336655698064638
10759866 29 18408890612002607550
11759241 127 18040442105118899756
12054548 360 18412823616186487272
121448 382 17676767673163789768
12173636 292 18051970320926940325
12553582 1 18269833267181501491
12670545 47 17560788944429421152
12841375 7 17986382511151694197
14251745 187 18412822507936998290
15415430 112 18412268349850099361
17834074 16 18344147003202852936
18186145 218 14707210972450232928
20281475 54 18271808994923589992
20871999 31 18334566954601410845
21079973 296 18341325686620551224
21634736 98 18264208178436205044
22213442 358 18337676411606911633
23402539 116 17894346692385494676
23557571 272 18271252646878572268
23559900 14 18198904721799423362
238078 22 18271817855536411472
58051976 100 17899137117864458672
58051976 378 18341895178009578724
8809292 202 18341895147543952467

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.05
2.8
1.23
5.64
0.5
0.11
1.53
0.66
-2.24
0.2
0.14
0.17
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.184

>  <PUBCHEM_SHAPE_VOLUME>
201.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 026-(5S,7R,8R,9R,10S)-(minus)-7,8-seco-7,8-oxacassa-13,15-diene-7,17-diol (54672538)
 OpenBabel03282619383D

 55 57  0  0  1  0  0  0  0  0999 V2000
   -0.5723    1.4479   -0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    3.2996    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.4457   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -0.9373    0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0374    0.3317   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6142    0.1983   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.8638   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294   -2.2222   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.1608   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    1.6491    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -2.3424   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.4653    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3526   -1.1042    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -2.0382    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.3418   -0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3632    0.3835    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    1.2877   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.4417    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -2.0325   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6974   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.7929    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.7739   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.9125   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.4177   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -0.9351   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -2.2513   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -3.1245    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -1.1744   -1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.2941   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4861    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.3894    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.7581    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -2.4383    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -3.2648   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -0.3547    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -1.0487    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -2.0825    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -1.9750    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -3.0039    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.8949   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -0.4491    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.4488    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.3018    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    1.1394   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2550   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    2.2981   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -2.8144    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -2.3360   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    2.4132    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    1.7071    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    4.0131    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    0.1353   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    3.3125   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.8830   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -2.8925   -0.5491 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 15  1  0  0  0  0
  2 51  1  0  0  0  0
  3 21  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  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  1  0  0  0
  7 14  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  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12  7  1  6  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  6  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  2  0  0  0  0
 18 21  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 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54672538

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
12 0.42
15 0.56
18 -0.28
19 0.14
2 -0.68
20 -0.14
21 0.42
22 -0.15
23 -0.3
3 -0.68
51 0.4
52 0.15
53 0.4
54 0.15
55 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
3 6 16 17 hydrophobe
6 4 5 6 8 9 11 rings
6 7 12 14 18 19 20 rings
7 1 4 5 7 10 12 15 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>
1

>  <PUBCHEM_CONFORMER_ID>
03423C9A00000001

>  <PUBCHEM_MMFF94_ENERGY>
84.9463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261678189606988251
10498660 4 18337669698530459701
10616163 171 18411989048306312222
10863032 1 18271527490040240136
10967382 1 18411420652228792818
1100329 8 17977381634088819123
11132069 177 18409727327133899888
11578080 2 17488724744752995648
116883 192 18126294043158133638
11806522 49 18409729599250681743
12011746 2 18410011069895541095
12236239 1 17822003229413369754
12403259 226 18411132576351584925
12553582 1 18411145769910674665
12596599 1 17843981259513257402
13140716 1 17905885130178199283
13224815 77 18113339695542789858
13583140 156 14404623130318371387
138480 1 15169114338532308529
14081887 123 18342447106897798128
14787075 74 18261680362533314200
14790565 3 17836374748321913721
15196674 1 18410857624844524030
15536298 74 18342459222863207694
1601671 61 18411701014639980363
16752209 62 18409439285373707227
16945 1 18267029533820685090
17357779 13 18335688469235595373
17492 54 17896612858732871252
17492 89 18339081467118967566
19591789 44 18410575054756927175
200 152 18060138782188545679
20510252 161 18342175531899410169
20645477 70 18264201598994538135
20691752 17 17386291995399514962
20715895 44 17683227084902785549
20871999 31 18409449150802809967
20905425 154 18340488859471507588
21029758 11 18412825802640890785
21267235 1 18410865355896894342
221357 26 18411699902723628807
221490 88 18193280925676019203
22289505 5 18408314497636625759
22393880 68 18261384499795814487
2334 1 18409727335781726819
23352939 185 18272378602577317843
23379529 103 17986122815986680318
23402539 116 18337950083018149886
23557571 272 18342454829507218586
23558518 356 18120664526338309432
23559900 14 18197214750937150278
23566358 2 18410570669795427695
2748010 2 18411133593857764467
2871803 45 18334010618544028319
3004659 81 18259704497726669566
34934 24 18410569552945837152
350125 39 18410579487933439969
474 4 17459198524399864054
5104073 3 18340487768291709522
633830 44 17458640964472032846
7164475 11 18336832979288673652
7364860 26 18197777906521097945
7832392 63 18412547587127632946
9709674 26 18410863156731252974

>  <PUBCHEM_SHAPE_MULTIPOLES>
455.72
8.94
3.08
1.04
3.79
1.14
-0.21
-2.39
1.87
0.69
0.06
-0.74
0
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
944.239

>  <PUBCHEM_SHAPE_VOLUME>
255.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 025-(3R,5R,6R)-trihydroxy-7E-megastigmen-9-one (51136538)
 OpenBabel03282619383D

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.0311    0.0623   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.3806    1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    0.0673   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -0.1178    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -1.3312    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.0055   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8592    1.2982    0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3620   -1.2242   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.3000   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    0.0379    0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525   -1.5335    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.6142   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    2.5859   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.0444    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.0425   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.0044    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1005   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.2687   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -2.1027   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    2.1629    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.4250   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.0184    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -1.6519    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -2.4597    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.7486    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -2.7748   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -2.5618   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -3.5014   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.6963    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    3.4717    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    2.6167   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.1121    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    0.0570   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.1986    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.7330   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.1384   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.1173   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -0.1413   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765   -0.6127   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  1  0  0  0
  6 14  1  0  0  0  0
  7  2  1  1  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 18  1  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
  9 21  1  0  0  0  0
 10 22  1  1  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
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
51136538

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
14 -0.29
15 -0.14
16 0.49
17 0.06
2 -0.68
3 -0.68
32 0.15
33 0.4
34 0.4
35 0.4
36 0.15
4 -0.57
6 0.42
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
030C481A00000001

>  <PUBCHEM_MMFF94_ENERGY>
57.3694

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342735212960803636
11315181 36 18410862071116798732
11680986 33 18121218954918593705
12236239 1 17749108889904701414
12423570 1 11876784587914406419
12592029 89 17604145926465741315
13024252 1 11602538736488768631
13140716 1 18267030638323450169
14614273 12 18263924332880231373
14943859 89 15140676990507842253
14993402 34 18260548930687476045
15669948 3 18335982060373342606
16945 1 18411415112026721807
17846911 113 18341326734318089138
187816 3 18411418414650850645
200 152 15195286408860355726
20510252 161 18272370824096561240
20511035 2 17769653427667742477
20528008 55 18271804648754179368
20645476 183 17531251698484141778
21501502 16 17980201104146329213
23402539 116 18272080604386750207
23419403 2 17487026085593790721
23559900 14 18343584062551184956
2748010 2 18121493828941669661
3250762 1 17761771071820906969
4175511 318 17967532376241080846
43471831 8 18264486195964593306
559249 180 18117835504933344538
57426455 19 18413673504356789081
589210 1 17690840060484133101
69090 78 18342733026822651502
81228 2 18339377266053677368

>  <PUBCHEM_SHAPE_MULTIPOLES>
326.37
6.51
2.1
1.21
6.76
0.02
-0.29
-0.21
0.85
-1.09
-0.04
0.17
0.12
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.487

>  <PUBCHEM_SHAPE_VOLUME>
190.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 024-(2R,3R)-dihydroquercetin (439533)
 OpenBabel03282619383D

 34 36  0  0  1  0  0  0  0  0999 V2000
    0.2793   -0.8741    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.6925    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    2.8227   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.7063   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.0292    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.6970   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -0.7147    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.3108    0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0073    1.5274   -0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8923    0.0358    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.7220   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4842   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -0.7429    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.5364   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.2072   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.0277    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.9249    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.6475   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.8760    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -0.4595   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.2245    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.4682    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.4775    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    1.4097   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.2143   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.2160    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -2.8814    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    3.4250   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -0.6149   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.2285    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.4608   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -3.7826    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439   -0.8514   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -0.6807    1.0506 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 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439533

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
9
12
4
5
8
11
10
6
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.42
12 0.09
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 -0.15
22 0.08
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.42
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
998

>  <PUBCHEM_CONFORMER_ID>
0006B4ED00000001

>  <PUBCHEM_MMFF94_ENERGY>
59.908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.864

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18265334998241775410
10622 236 17915433139020758519
11471102 20 18335986449539677816
11796584 16 16370718198075024410
12107183 9 17910688570247074377
12236239 1 17917716820612881979
12553582 1 18411706461012186470
13134695 92 18409730672755453892
13140716 1 18122908904696725968
13533116 47 18343584062076613419
13544653 18 18335144154696923444
13760787 5 18412545409531864551
14386348 63 17676491670133721251
14576447 43 18200866408887453903
15196674 1 18337675221832229992
15375462 189 18202567284629707784
15848702 151 18411703166698319923
16945 1 18409455816782106672
17349148 13 17917712409354739751
17357779 13 18186514389099785741
1813 80 18271259213450629270
18186145 218 17385444302168121385
18222031 100 18271525312687350670
200 152 18341611508103924801
20028762 73 18272930488427180502
20511986 3 17845923109107462689
20645477 70 18260828219594385218
21033648 29 17749378300344956869
21065201 7 16153426160015305019
21267235 1 18411708651656633926
21641784 216 17968960599497834996
221357 26 18260539018667971541
221490 88 18335423401086754388
22224240 67 18200021989159884544
23175994 123 18040440988421926125
23402539 116 18338797797397455858
23557571 272 14548474521866495233
23559900 14 17095520665341037162
25147074 1 18267603324894358912
2871803 45 18114464470405675418
312423 11 18266473026808629628
314194 84 18342455949961231435
33824 294 18408604794861082584
345986 75 18130787798509160400
34797466 226 16443359683783777879
46194498 28 17531247330939901525
465052 167 18342464737443298287
474 4 18126002904215181544
5104073 3 18339364063155275304
5281201 14 17748828514128434573
5283173 99 17896591804671531821
573450 72 17275387599306901755
602551 16 15410608237493225663
7064713 232 17203326663426098183
7471813 234 18202839954934368409
77492 1 17846505867608107353
7970288 3 18337953363920516298
9709674 26 18333454231021047520

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.77
2.35
1.09
5.71
0.56
0.12
-4.78
0.62
-3.53
0.08
1.77
-0.16
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
916.511

>  <PUBCHEM_SHAPE_VOLUME>
218

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 023_CID_101167294
 OpenBabel03282619383D

 83 82  0  0  0  0  0  0  0  0999 V2000
   -9.2499   -4.9596    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2030   -4.2029   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0710   -2.8996   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8386   -2.1698    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5153   -1.4055    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -0.6646    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    0.0882    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    1.3507    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    2.0935    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    2.7382   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    3.4809   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    2.8968   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    3.5780   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    2.6620   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    3.0568   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    4.1795   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.1298    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    2.5520    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    4.0278    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    1.5543    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.3632   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    0.3655   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -0.7625   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -1.1462   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -1.6765   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -2.7366   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -3.6506   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -3.7398    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2501   -2.8881    2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134   -4.6939    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    4.8955    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -0.6112    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3078   -4.9455   -2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0397   -4.5501    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4524   -6.0121    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2917   -4.8639    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1288   -2.3480   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6543   -1.4680    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7974   -2.8884    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6995   -2.1074    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5564   -0.6869   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0950    0.0373    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381   -1.3832    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    1.8593    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175    2.8678    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    1.3970    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.9638   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823    3.4346   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    1.9272   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.8748   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    4.4615   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.1059    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    4.5824    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    4.2312    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    4.3372   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    1.9223    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.6007    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.9952   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    2.3168   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    0.5804    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.4287   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -1.1448   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.1424   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453   -2.1643   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -1.0945   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -2.2488    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -3.3186   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -4.2322   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   -3.3769    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1604   -2.7575    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834   -1.9141    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7691   -5.2189   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360   -4.1367    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785   -5.4163    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    5.3014   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    5.5058   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    4.9025    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    0.1087    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -1.0528    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -1.3954    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2549   -4.2363   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   -5.6582   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2575   -5.4791   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  2  3  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  2  3  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  2  3  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 61  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 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  2  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  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 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
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
M  END
>  <UNIQUE_SMILES>
CC(C)=CCCCC(C)=CCCC(C)=CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C

>  <USER_SUPPLIED_SMILES>
CC(=CCCCC(=CCCC(=CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C)C)C)C

$$$$
NMPC 022-(2E,6E)-Methyl-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate 4 (14059479)
 OpenBabel03282619383D

 45 44  0  0  1  0  0  0  0  0999 V2000
   -1.1049   -1.4692   -1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.5143    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -0.0404   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -1.3777    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -0.0800   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.5637   -0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7395    1.1830    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    3.1138   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.8217   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    2.9231    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.8884    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    1.6508    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    2.0848    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -4.1515   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.6019   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -2.9419    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.9345    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.0849   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -1.3713    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -2.1979   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.4379    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -0.0837   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -0.0626   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.7411    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.6448   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    3.7749    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    1.3820   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    2.4747    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    3.9090    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.9214    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    2.5191    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.8546    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -4.2468    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -4.1566   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -5.0449    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.5125   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    2.1749   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    3.6926   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.4035   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0410    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -3.8893    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.5759    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -2.1992   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.8021   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -1.7798    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  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 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 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  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 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  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 17  2  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 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
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14059479

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.14
11 -0.28
12 0.14
13 -0.28
14 0.14
15 0.14
16 -0.3
17 -0.14
18 0.71
19 0.28
2 -0.43
27 0.15
3 -0.57
36 0.4
40 0.15
41 0.15
42 0.15
5 0.14
6 0.42
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 15 hydrophobe
1 3 acceptor
4 8 9 10 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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_CONFORMER_ID>
00D687D700000003

>  <PUBCHEM_MMFF94_ENERGY>
30.0113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17766579961955347947
1100329 8 18339357578303335539
12553582 1 17544760487569114817
12592029 89 18337964381238728129
12596599 1 15895355701367434302
13140716 1 18411986857973555961
1420 336 18266176321466632291
14251705 54 16896520386320534611
14251740 79 17766310607841044702
14251757 17 17469849613992971815
14251757 5 18338254703832250830
14765038 42 18200327541158773888
14916288 52 18267021854498391382
15006816 218 17907294351765625818
17977361 122 18336254640140415530
19930381 70 17328860414125099299
20600515 1 18342176644491566488
20905425 154 17909832033250438023
21634736 98 18262524813687242548
23184049 29 18194398020720277550
539174 4 17554346725846471201
57091435 65 17833274112276924786
6438718 38 18059855090697409310

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.4
6.04
5
1.16
4.29
2.43
0.1
0.54
-0.82
-1.53
-0.1
0.01
-0.14
-1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
715.019

>  <PUBCHEM_SHAPE_VOLUME>
229.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 021_CID_(5364563)
 OpenBabel03282619383D

 76 79  0  0  0  0  0  0  0  0999 V2000
    5.2091    2.5806    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    1.7955   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.2970   -0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3401   -0.1303   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -0.6550    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.0823    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <UNIQUE_SMILES>
CCC(C=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C

>  <USER_SUPPLIED_SMILES>
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C

$$$$
NMPC_020-(20S,24R)-Epoxydammarane-3beta,25-diol(14038588)
 OpenBabel03282619383D

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  5 18  1  0  0  0  0
  6  8  1  6  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  5  1  6  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  1  0  0  0
  8 36  1  0  0  0  0
  9  7  1  1  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 37  1  1  0  0  0
 11  9  1  6  0  0  0
 11 17  1  0  0  0  0
 11 22  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 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15  8  1  6  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 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
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 24  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 28  1  0  0  0  0
 22 29  1  0  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 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 30  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  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 31  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14038588

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
15 0.28
2 -0.56
20 0.28
22 0.06
24 0.06
25 0.45
3 -0.57
31 0.28
32 0.28
4 -0.68
65 0.4
84 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00D6363C00000001

>  <PUBCHEM_MMFF94_ENERGY>
179.1058

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.059

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059851784047111122
10670039 82 12324230642874647406
11135926 11 18187641359076126187
11488393 25 13552289443276288456
11578080 2 16198729445068149098
11646440 116 17703793621835371968
11719270 70 18413108351238827406
11963148 33 18408880733067020162
11991303 11 13334750049607751696
12166972 35 17603309267089772812
12236239 1 17894915139263896420
12422481 6 17846504737578041375
12516196 113 17632579352878363793
13402501 40 18412269436535101063
13782708 43 18187366540565105155
13811026 1 18342454846244248846
13862211 1 18409450288568106122
13914758 101 16371000767804015389
14251752 14 17894345558260804269
14251764 18 18408324410595022972
14347332 77 17385996239862539988
14840074 17 15123788496485338432
14849402 71 18129941316459414584
14856354 85 18041003960087787975
15131766 46 14547580662432518450
15183329 4 18186804672985724930
15849732 13 16774077371276347205
15927050 60 17695346271831830660
16728300 4 17971172761090292050
17349148 13 18334583408779097828
17857418 61 18335141989943709531
17980427 23 12247673894278883041
1979834 28 17489597753307706214
20028762 73 18201441406156147007
21033648 29 17060046009060057675
21130935 74 17846504703229488839
21267235 1 18342186565295866535
22122407 14 12751230458677172538
22149856 69 17987818344552075187
23522609 53 18119000007363295757
23559900 14 18339640139933405873
23569914 152 13266837545871814987
23569943 247 17967808297936381067
24771293 8 17917708020093550096
3004659 81 18334022696429850004
3178227 256 18340496633399334267
335352 9 18412547617662032677
3383291 50 18411420635302930635
3411729 13 17986948756031645904
350125 39 18411985775277553405
3680242 22 18409170978682635642
394071 54 15769774684938599464
4073 2 17897732195829289848
4093350 32 15841558448946488934
4098825 35 16950559956664585093
4112364 45 14404892669765252466
4258327 124 12319161979932361154
4340502 62 14764630811422069260
439807 62 18113902688831246619
5104073 3 18270969054256034545
59755656 215 18409167675530830159
59755656 520 15864075381926171163
6081469 158 18040430015223557951
6086070 43 18263624269844297773

>  <PUBCHEM_SHAPE_MULTIPOLES>
676.23
18.43
2.42
1.55
4.98
0.14
-0.11
-7.48
4.44
-0.79
0.17
1.03
0.16
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1439.995

>  <PUBCHEM_SHAPE_VOLUME>
378.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 019 -(10E,12Z)-methyl octadeca-10,12-dienoate (398055)
 OpenBabel03282619383D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -9.8564   -1.0178    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    0.7009   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.1311    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    0.5856   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.9421    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -0.2261    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    0.4437    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    0.2089   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    1.2969    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5472   -0.6252    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -0.2025   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5944   -0.6745    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.7867    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725   -1.0699   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    0.2243   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8755   -0.2046   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3531   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.5659   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1323    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -0.1938    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1753   -0.7605   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    0.2030    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.9276    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.6447    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.5098   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.9089   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    1.9934    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.2874    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -0.1359    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    0.4690    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.6033    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    0.1270   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    1.2682    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.3337    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.3128   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6172   -0.5309    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   -1.6786    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    0.8357   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.1986   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -0.7087    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.6993   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.7898    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -2.0943   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -1.1291    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    1.2574   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8683    0.2232   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.3573   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -0.5670   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -0.1356    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -1.2111   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    0.4800   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0370   -0.1633    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4883    0.2533    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2090   -0.9029   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8585   -1.4738    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  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 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 13  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
 11 12  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  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  3  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 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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>
398055

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
13 -0.29
14 0.14
16 0.66
17 -0.15
18 -0.29
19 -0.15
2 -0.57
21 0.28
42 0.15
47 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
5 11 12 14 15 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>
000612E700000002

>  <PUBCHEM_MMFF94_ENERGY>
5.0842

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14764628607787165832
10883706 142 9511458922555138313
11638347 137 14549024260352872772
12498461 61 16845286186363848935
14251764 46 18410575088963327462
14251920 1 18410856555344828771
14251920 17 18341050801273996992
14344974 52 15719682046877360700
14428016 86 10881399829276976616
15247644 1 18130791156842263838
15510794 2 18334579078914097507
155225 1 11097855194099872335
15690457 1 17847059978276214447
16728433 110 18131348627108024304
232437 2 18201720652350051518
23528940 14 15984813892988783159
23581129 1 18409449189051203586
246663 6 18342741814678881025
33684 2 15647054863678760168
59521099 67 18114185267852800572
59521270 166 18333729093019350869
67123 10 18410856560257084980
9663363 56 18409446990935445840

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
50.72
1.01
0.76
8.46
0.04
-0.02
-15.43
-5.16
-0.18
0.01
-0.22
0.03
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
776.162

>  <PUBCHEM_SHAPE_VOLUME>
264.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 018-(1,2 benzenedicarboxylic acid dibutyl ester (3026)
 OpenBabel03282619383D

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.2543   -1.3257    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.3244   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    0.3910    2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.3919   -2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -2.7400    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.7410   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -2.4224   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.4249    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -1.5804    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.5808   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -0.1464    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.1466   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.5660   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    3.5692    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.3086    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    0.3055   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.2931    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.2925   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.1471    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.1458   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.9728    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.6293    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.9735   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    3.6298   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.5148   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.2309   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.5174    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.2336    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.8455    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6847    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.8431   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.6824   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -4.4836   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -3.3167   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -3.7660   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    4.4867    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    3.3209    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    3.7690    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.5228    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.5219   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.2616    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.2597   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  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 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  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 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  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 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  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
 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>
3026

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
11 0.09
12 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
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 11 12 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>
00000BD200000001

>  <PUBCHEM_MMFF94_ENERGY>
39.0205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17327174347603291006
1813 80 18057047895572372918
22182313 1 17313101973806230315
23419403 2 17606088772291691054
23526113 38 17678203575220259198
23557571 272 17612293170542497010
23559900 14 17603876623357841117
2748010 2 16950280707166598999
394222 165 17703522089338725244
4663303 62 18187082853943851139
7364860 26 18187082854065176941
81228 2 17398942778725757096
84936 31 18339912792529864562

>  <PUBCHEM_SHAPE_MULTIPOLES>
388.11
6.2
3.8
2.16
4.55
0.01
0
0
0.01
-7.98
0
-0.17
0
1.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
781.275

>  <PUBCHEM_SHAPE_VOLUME>
227.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 017-(plus)-Ledene (10910653)
 OpenBabel03282619383D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.9028   -0.0723    0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2418    0.4588    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.4116    0.5533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825   -0.6111   -0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4380    2.2605   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -2.1505   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5079   -0.1564   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.2625    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.3844   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.3776   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.4587    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.3744    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.1253   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -2.9256   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    1.4683    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.5291    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    1.9047    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.3045   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    3.2645   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.9259   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.4460   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.3225    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.0264    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -0.7205    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.4988   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -0.5801   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    1.1636   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.9161    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    3.0276   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -3.4611    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -2.3824    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.6407   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -1.2449    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -2.7532    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -2.6511   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -4.0014   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.8910    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    2.2097   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    0.6124    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  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  1  0  0  0
  4  1  1  1  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  4  1  1  0  0  0
  6 11  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
  7 13  2  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
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  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
 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>
10910653

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 0.14
12 0.14
13 -0.28
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 0.23
5 0.09
7 -0.28
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 6 7 11 12 rings
7 1 3 4 5 7 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>
00A67BBD00000001

>  <PUBCHEM_MMFF94_ENERGY>
37.9757

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17258235479458149749
10967382 1 18410576192796302810
11471102 22 18264225624656529027
11578080 2 12902664077931018295
11680611 10 17756119521893116920
11680986 33 18338807796281897906
12696612 119 18052829047944290731
13132413 78 15888853236934818095
13140716 1 18123187067905602272
13172582 1 18337955696107902048
14614273 12 18046332291433995279
14817 1 11324517553455433941
15219456 202 18187928335605100261
15309172 13 18410580620918511425
15775835 57 18131073744299171960
16945 1 18410290345580158868
193761 8 17546449332950184776
19868273 325 17545606651797633822
20510252 161 17694501850959133400
20645476 183 17606418793495050444
20645477 70 18337951182756325639
21061003 4 18050302370529811571
2334 1 18194681699152400038
23388829 49 18125423238042730926
23419403 2 15947323603036981646
23559900 14 13586645466799036631
2748010 2 18264767649624482756
2897 32 17689153830327150900
353137 74 17472406029375502671
5084963 1 17915728791361784354
528862 383 18409449176213800665
7364860 26 18198628743916433026
77492 1 17703784782887738829
81228 2 17473262557686907864
8272917 22 18269849631708317889

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.15
3.16
0.91
0.44
1.34
-0.06
-1.18
0.55
-0.96
-0.14
0.57
-0.05
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.914

>  <PUBCHEM_SHAPE_VOLUME>
174.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 016-(plus)-epicatechin (182232)
 OpenBabel03282619383D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.4549   -0.7564   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    1.3181    1.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    2.1447   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -2.5783   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.8216   -1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.9645    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.6128    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3709    0.3867   -0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4883    1.9919    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.7698   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.5126   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0278   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.9117   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.6360   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.5945   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.8691    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.2103   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -1.4836   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    0.2637   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -1.1995    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -0.6331    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    2.4622    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.6047   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    2.6666    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.5092   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -2.6308   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    1.2950   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    2.1243    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -1.3161    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.0842   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -1.8975    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.8424   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -2.2885   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.4153   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -0.4815   -0.1505 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>
182232

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
0002C7D800000002

>  <PUBCHEM_MMFF94_ENERGY>
60.5497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

>  <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18335413586570252685
11471102 20 18412824707334682972
11796584 16 17895189978701076218
12236239 1 17060345145269141523
12403259 415 18113052727772321861
12596602 18 16200424801571841906
12916748 109 16950284031307768921
13073987 5 18342463646974935145
13134695 92 18060134370867061193
13140716 1 17840300352962197944
13533116 47 18273217512300144571
13544592 145 18113901545968915083
13544653 18 18272089374741649276
13760787 5 18131632287700316285
13955234 65 18342734157163753360
14341114 176 18408611374656092857
14386348 63 18261112993142908875
14573314 32 18114179735511675573
14866123 147 17690845557852374704
15188451 53 15122926479611625813
15196674 1 18410576167132156469
15219456 202 18333730247315857965
15375358 24 18260545649327102539
15375462 189 17917711331233402920
15788980 27 18411414016593861671
15961568 22 16805890718419937036
17349148 13 16630527366789912725
17844677 252 18408610244768750173
17980427 23 13686004428595960609
1813 80 17846232024524765236
18186145 218 17821728308118883208
18222031 100 16343698841719401972
193927 3 18201166434149805670
200 152 18202282476626376459
20645477 70 18412546500722797550
21033648 29 18334845152481326489
21033650 10 16371290991967043124
21065201 7 17385439925443517963
21267235 1 18342185440558052718
21279426 13 18263078829955369741
221357 26 18408598159216004477
221490 88 18262808491623272018
2215653 11 18335132077744837591
22393880 68 17967529043309996891
23175994 123 18411985758598753089
23402539 116 12607402183364806665
23557571 272 17603581949894037813
23559900 14 18259982656798502598
239999 70 18261111877058222802
26918003 58 18408601453049589074
2871803 45 18334576798513400650
3004659 81 17968377858266293946
312423 11 18130241354378898272
314194 84 18131066043554822047
33824 294 18410011057390408082
345986 75 17703227304659557682
34797466 226 17168437042041701167
4214541 1 18260829280889137765
46194498 28 17750237065991613813
465052 167 18272940422554004726
4990 188 17822007618511288961
5104073 3 18341048527780135304
5281201 14 18113339721233602757
5283173 99 18187921716839204749
542803 24 16988850501036967793
633830 44 16081372981103387501
9709674 26 18115312301123735715

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.38
2
1.01
5.2
0.08
0.13
3.26
-1.59
-2.45
0.12
0.98
-0.17
1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.504

>  <PUBCHEM_SHAPE_VOLUME>
211.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 015-(plus)-Catechin gallate (5276454)
 OpenBabel03282619383D

 50 53  0  0  1  0  0  0  0  0999 V2000
    2.8862    0.9279   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.4573    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -3.8957   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -1.1042   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    4.8445   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.2752    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    5.7656    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    0.9364   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731   -3.8100   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -1.4279   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.3627    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4749    0.7974   -0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5327   -1.6695   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.5078   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -0.2385   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1283   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -2.6405   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.1043   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.8860   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.5879    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.5051   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -1.2372   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.4622    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    4.1095   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.8116    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    4.5725    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.4534    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -2.6465    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.2520    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.2433   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.6380   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -1.4364   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.2068    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.6205   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.0078   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.4650    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    0.8875   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    2.5263   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.0154    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -3.3840   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    4.1614    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.5492   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -0.1579   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -3.5821    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    0.6854    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    4.3686   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    5.9217    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    1.6545   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -4.5357    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -2.3413   -0.6459 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 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  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 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5276454

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.36
10 -0.53
11 0.28
12 0.42
13 0.14
14 -0.14
15 0.08
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 0.08
23 0.63
24 0.08
25 -0.15
26 0.08
27 0.09
28 -0.15
29 -0.15
3 -0.53
30 0.08
31 0.08
32 0.08
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
6 -0.57
7 -0.53
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 14 15 17 18 21 22 rings
6 16 19 20 24 25 26 rings
6 27 28 29 30 31 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <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>
998

>  <PUBCHEM_CONFORMER_ID>
0050832600000002

>  <PUBCHEM_MMFF94_ENERGY>
96.5056

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.019

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18123191196208177262
10930396 42 18193811930448255250
11045515 52 18409452470559205329
11093857 51 17321553025893149573
11386260 185 18265033904128153551
11720765 8 18270115850529274441
12160290 23 17761813613482815760
12342043 65 17316786552977199691
12516196 113 18412825802520149626
12788726 201 18262515880139183250
13590594 115 18410865352065897929
13631057 29 18411140191634270036
13692114 37 17692792810257254441
138480 1 14952093819804707537
14028597 1 17677036950940081162
140371 6 18261970574159300718
14068700 675 18334860511447621876
14114211 80 16606346082918846065
14681490 219 18336543824314617851
14790565 3 17186160864449471241
14866123 147 17762902061042936651
15131766 46 15695994190761062794
15183329 4 18334574637823708091
15351339 4 18042954394756960147
15420108 30 17259602168692281608
15890870 6 18120933898862987013
15927050 60 17545045905632537842
16087824 20 18266743481385399921
16988056 13 18265605671006465253
17492 89 18122343755704692263
17980427 23 17560536057145338699
18335252 114 18410281503381641975
18681886 176 18341888649143090866
20238998 120 18412824702749922744
20642791 13 18264775359702591726
21049683 271 18263652934018006052
21133410 127 17536861541008954205
21478907 32 18337955576070162370
21641784 216 18189075139381582540
221357 26 18335696157280198655
23558518 356 18046359535060536354
23559900 14 18194395817861153187
23929065 36 18266159653442348992
249057 3 18412824699372788343
255183 313 17909007416736726481
283562 15 18263647277672833650
3004659 81 18113337518611984510
3103668 31 18116429250646184453
3383291 50 16249693535741073770
4015057 19 18264208187538343139
4046055 25 18335703806326685974
4408954 87 17268944306813719913
4409770 3 18119525436534569013
44317340 157 18123745629299395319
463206 1 18337675333839645966
5969126 39 18340763759254429214
6004065 56 18267017443757265866
653340 110 18195523701979362306
9962374 69 18125154086156478327
9981440 41 17186151518974909433

>  <PUBCHEM_SHAPE_MULTIPOLES>
599.85
12.74
6.84
1.02
0.76
10.5
-0.11
-16.52
2.91
2.26
-0.53
0.22
0.97
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1336.395

>  <PUBCHEM_SHAPE_VOLUME>
316.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 014-(plus)-4-Carene (530422)
 OpenBabel03282619383D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.6162   -0.1721   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.5988    0.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8276    0.8689    0.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7253   -1.2013    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.3347   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.3672    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.6112   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.1973    0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5018    1.1597   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.7684   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -1.0047    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.4207    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.0472    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.6410   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3488   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.3554   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.1411   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.3734    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3573   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -0.2447    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.5932   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.0509    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    1.7902   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.9078   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -1.7390   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.1003   -0.3799 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  1  0  0  0
  2  4  1  0  0  0  0
  2 11  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 13  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  1  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>
530422

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
11 0.1
12 0.1
2 -0.19
21 0.15
23 0.15
3 -0.06
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 5 6 hydrophobe
7 1 2 3 4 7 8 9 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>
000817F600000001

>  <PUBCHEM_MMFF94_ENERGY>
25.0036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11184649349285090144
12716758 59 18124321497532630606
12897270 3 18334292067645388127
137420 1 13221425649801754072
16945 1 18259993668815094274
18185500 45 18041277664729746769
20653085 51 14996577212627068614
21040471 1 17904481801006249441
23402539 116 18341317942456789359
23552423 10 17969787362883901082
2748010 2 17974853079362109851
29004967 10 16917069923604492538
369184 2 18339922619573124536
5084963 1 18411133649497186649

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.69
1.36
1.04
0.4
0.39
0.33
-1
0.34
0.41
-0.04
-0.36
-0.13
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.098

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_013-(minus)-beta-pinene(440967)
 OpenBabel03282619383D

 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>
440967

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
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>
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>
0006BA8700000001

>  <PUBCHEM_MMFF94_ENERGY>
38.3096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10363399877903759779
13024252 1 15359632718208809232
137420 1 8885986829500136751
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 012-(minus)-Epigallocatechin-3-Gallate (65064)
 OpenBabel03282619383D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -1.1184   -1.7626   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.4824    0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -3.2952    2.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -4.8223   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    2.1428   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.6618    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    1.2802    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    2.2703   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.8907   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    4.4957    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    3.2061   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.5999    1.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7869   -1.2628    0.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2157   -1.6291    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.4762    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.3172    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.5017   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -3.2722    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -3.2792   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -0.2578    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.4901   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.0589   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -4.0590   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.1393    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.3591   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.6112    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.4198   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6861    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    2.8414    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.0223   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    1.5363   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    3.3556    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.7029   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.2005    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -2.1304    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.3024    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.1732    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -3.2780   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.8867    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.4570   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -4.6736    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -3.8988    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -4.7015   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.3506    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.1087   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.9664   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    0.0348    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    2.7476   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.1041   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    4.8064    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    4.0146   -1.1615 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 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  1  0  0  0  0
  5 46  1  0  0  0  0
  6 26  1  0  0  0  0
  6 47  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  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 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  1  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65064

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.36
10 -0.53
11 -0.53
12 0.28
13 0.42
14 0.14
15 -0.14
16 -0.14
17 0.08
18 0.08
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.63
25 0.08
26 0.08
27 0.08
28 0.09
29 -0.15
3 -0.53
30 -0.15
31 0.08
32 0.08
33 0.08
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
51 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 11 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 12 13 14 15 17 rings
6 15 17 18 19 22 23 rings
6 16 20 21 25 26 27 rings
6 28 29 30 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>
1000

>  <PUBCHEM_CONFORMER_ID>
0000FE2800000001

>  <PUBCHEM_MMFF94_ENERGY>
98.4273

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.101

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339375174710455457
10305334 12 17195961211605010584
10369192 42 18188782772056780285
10675989 125 18272381875142814456
10721379 63 18266187140410051698
107951 10 17970922274022559906
11477941 20 17335086472512560622
11488393 25 18263650575796019993
11578080 2 17680185990680413739
11607047 403 17749965478225050571
12160290 23 17545853367852152675
12422481 6 17756383203025880328
12741549 16 17692506950298016865
12788726 201 9868708929453656333
133893 2 18265349312591820009
13681431 1 18125714582854580243
140371 6 18198346143542922395
151778 21 18410005546520261713
15210252 30 17615686232996408911
15463212 79 17830436638159283792
16988056 13 17833529224992468085
17899979 19 18187652337434508666
1813 80 17840862971971177995
18785283 64 18338228276560744723
20600515 1 17542212472245620354
21033648 29 18196659720481761096
21304303 282 17623254545451255438
21365058 113 17983022141840671895
21641784 216 17624148100681650630
21756936 100 17315068003127893776
21857420 4 17472963017956762724
21927370 108 17620216246589241290
23419403 2 17613772185264322043
23559900 14 18118673328398015683
24893989 43 15524525085779519924
25019877 29 17838070543201746239
26353 1 17765145073295297574
3298306 158 18409173233482222530
3411729 13 18333733498811751593
376196 1 18261673769826937736
4394409 98 18339375123671936974
44802255 64 17827665822045132460
46194498 28 18264763269300900239
5081480 168 18046344128880983853
5219985 13 18190743226705552005
5252454 2 18340763840700636481
5265222 85 18044678609604845036
6823239 73 17460314352824850733

>  <PUBCHEM_SHAPE_MULTIPOLES>
614.56
9.83
6.2
2.24
13.03
4.37
-0.06
-11.73
-2.72
-9.57
-1.71
-0.69
0.27
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1370.679

>  <PUBCHEM_SHAPE_VOLUME>
324

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 011-(minus)-Epigallocatechin (72277)
 OpenBabel03282619383D

 36 38  0  0  1  0  0  0  0  0999 V2000
    0.6122    0.6442   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.0908    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -2.0400    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.5779   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    2.1361    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.3772   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.6853    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.6133    0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638   -0.5610   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7347   -1.9899    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.7701    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.2272   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.4548   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -0.8595    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    1.5805   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.9602   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.8123    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.2623   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.4824   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.1195    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6528   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    0.3869   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -2.5168    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9518   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.6614   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -2.5091    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.5305   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.7722   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.3831    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.0647    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.1933   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -1.9091    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    3.3345   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.5285    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -2.0535   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.4300    0.7121 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  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  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 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  6  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 14  2  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
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72277

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.08
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.4
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.28
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
99

>  <PUBCHEM_CONFORMER_ID>
00011A5500000001

>  <PUBCHEM_MMFF94_ENERGY>
62.15

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17758111506688904970
10595046 47 18343300400581578405
10912923 1 18343301470023121209
11471102 20 18260546719359586654
12107183 9 17766001597095308283
12236239 1 18412544293436265111
12403259 415 17313098631456472287
12616971 3 18411136905346160423
13140716 1 18113902689058087170
13167823 11 18343018882671285415
13583140 156 15213293179297150660
13631057 29 18120651594456226759
14528608 73 18411982498523306020
14739800 52 17916851543812253256
15196674 1 18408604785627764575
15342168 16 17968385666152763884
15848702 151 18268430144379050390
17834072 33 18413105065435228527
18186145 218 17967813838580958470
200 152 18412821404620922439
20300324 65 18131070471966414189
204376 136 17749111127150308314
20612939 158 18334575733292744862
20645477 70 18334289856048876518
21033648 144 18114459045735380318
21033648 29 16660355974415693741
21033650 10 17630355024002934512
21065198 48 18342176665364737101
21267235 1 18340775857760667791
21709351 56 18337105649197214830
22079108 93 17967821569632744507
23402539 116 18059849571843535253
23402655 69 18339922714173285430
23557571 272 16845294890996084017
23559900 14 17058660555742545062
29717793 49 18201996599413734991
335352 9 18334297587696449550
34797466 226 16200151040451275576
4340502 62 17749118773009591331
474 4 18260833730132520812
5104073 3 18407760352112902074
573450 72 18131347479865874571
6034566 193 17100048651898534940
633830 44 18335425638295457518
67856867 119 18343011233793441128
7495541 125 17131824404348459339
8272917 22 18410858737758259006
9981440 41 17475222978425094904

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.52
2.11
1.11
2.72
0.34
-0.2
3.03
1.67
-1.69
-0.19
0.93
-0.1
-2.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
910.565

>  <PUBCHEM_SHAPE_VOLUME>
219.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 010-(minus)-Epicatechin-3-Gallate (107905)
 OpenBabel03282619383D

 50 53  0  0  1  0  0  0  0  0999 V2000
   -1.4133   -1.6739   -0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.5108    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -3.3954    2.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -4.8636   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.3588   -2.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.2511    2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    2.5757   -0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.7680   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    4.3210    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    3.0156   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -0.5444    1.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0171   -1.1537    0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0153   -1.6236    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -2.4823    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -2.4661   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.1546    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -3.3313    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.2558   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.6547   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.0468    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -4.1297   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -4.0886   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.1186    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    1.5737   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    0.8721    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.6824   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    1.6220    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.7431    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.9513   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.4226   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    3.2145    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.5542   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.1274    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -2.0023    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -2.2800    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -1.2118    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.2222   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.5842   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.6708    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -4.7856   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.9468    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -4.0326    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -4.7094   -3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    3.2581    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0637   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.1458   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750    2.5106   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.0091   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    4.6427    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.8041   -1.2701 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 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  1  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  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 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107905

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.36
10 -0.53
11 0.28
12 0.42
13 0.14
14 -0.14
15 0.08
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 0.08
23 0.63
24 0.08
25 -0.15
26 0.08
27 0.09
28 -0.15
29 -0.15
3 -0.53
30 0.08
31 0.08
32 0.08
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
6 -0.57
7 -0.53
8 -0.53
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 14 15 17 18 21 22 rings
6 16 19 20 24 25 26 rings
6 27 28 29 30 31 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <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>
998

>  <PUBCHEM_CONFORMER_ID>
0001A58100000001

>  <PUBCHEM_MMFF94_ENERGY>
96.2552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.019

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18268729353671085905
10190108 129 17982745370444851195
10369192 42 18188786062080869749
10675989 125 18271817799849984736
10721379 63 18266468598386143737
107951 10 18043264637224412450
11477941 20 17190973470464308134
11488393 25 18263654973969040811
11578080 2 17535793704236295651
11720765 8 17983008956054072956
11763715 3 16628836167630556915
12160290 23 17690819573654013043
12422481 6 17756103914150593562
12741549 16 17692228761029296937
12788726 201 17546144755212533450
133893 2 18193293904797747305
13681431 1 18053659175113229091
140371 6 18126007061732968323
151778 21 18409725153933383881
15210252 30 17543630825244547117
15463212 79 17902778992734233056
15664445 248 17905891379266522259
16988056 13 17761192342216442373
17357779 13 17337005124344216747
17899979 19 18115877300641817810
1813 80 17767962031129502235
18785283 64 18337945684987391675
20600515 1 17762046649760690987
21033648 29 18268153243442744288
21304303 282 17767089345050525990
21641784 216 17551809018676615102
21857420 4 17400343560623833349
23419403 2 17542281934968301995
23559900 14 18119518844302542931
24893989 43 15380973917114582396
25019877 29 17910410694627212727
26353 1 17693089665411521527
3298306 158 18409174320008715154
3411729 13 18261393313200697945
376196 1 18261110802635715897
4015057 19 16915397717112493976
4394409 98 18339378409258666942
44802255 64 17900005981923383492
46194498 28 18192988232645177637
5081480 168 17974286517726548725
5252454 2 18341047501894874113
5265222 85 18044680795690405756

>  <PUBCHEM_SHAPE_MULTIPOLES>
599.85
9.1
6.32
2.24
10.12
5.19
-0.02
-12.66
-3.22
-7.71
-1.95
-0.86
0.39
0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1336.642

>  <PUBCHEM_SHAPE_VOLUME>
316.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 009_(minus)-Epicatechin PubChem CID 72276
 OpenBabel03282619383D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.4554    0.7571   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3181    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.1453   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.5776   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -0.8225   -1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.9634    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -1.6121    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3707   -0.3857   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4880   -1.9916    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.7696   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.5129   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0272   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.9121   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.6361   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.5931   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.8683    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.2096   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    1.4831   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -0.2628   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1987    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.6331    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.4707    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6034   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -2.5079   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.6664    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.6282   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.2932   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.2961    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.3149    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.0989   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.8965    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -2.0460   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.3752   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -1.4158   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    1.5945    1.2297 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>
72276

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
00011A5400000002

>  <PUBCHEM_MMFF94_ENERGY>
59.9404

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760649170835656874
10595046 47 18272650173132726693
10912923 1 18131070433053154673
11471102 20 18335420158296820614
12107183 9 17623298173428154049
12236239 1 18343865498709679005
12403259 415 17676203546268029317
12616971 3 18341895152128855567
13140716 1 18260550048012320250
13167823 11 18272931609354647903
13631057 29 18195521730727134063
13760787 5 18411416198563764037
14528608 73 18342739649772991876
14739800 52 17631717375208541968
15196674 1 18410857680758298039
15342168 16 18115315603953651644
15375358 24 16805318890594390677
15848702 151 18199189490457082542
17834072 33 18343863316497014711
18186145 218 18114180826280569534
19784866 240 16414931721270864054
200 152 18272085002918577055
204376 136 17968098658957293691
20612939 158 18409448076976460060
20645477 70 18410009914623425270
21033648 144 18261387883961142022
21033648 29 17095516288463219397
21267235 1 18341903939268225703
21709351 56 18339357444526035244
22079108 93 18114188553301158371
23402539 116 17846492621823497613
23402655 69 18342738554735380646
23557571 272 15123517951815092776
23558518 356 17391358781388228490
23559900 14 18335986441461387738
29717793 49 17988639658215480789
335352 9 18409169927158979030
34797466 226 15841269358428766528
4340502 62 17967825929435974331
474 4 18334859462826910644
5104073 3 18335421291698845043
542803 24 18412262835333585485
602551 16 15697420226518036815
633830 44 18335421244512200223
67856867 119 18201429307607216128
69090 78 18410290328484653302
7495541 125 16845281765792324683
8272917 22 18341618088104852166
9981440 41 17405693157234727560

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.38
2
1.01
5.2
0.08
-0.13
3.26
1.59
-2.45
-0.12
0.98
-0.17
-1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.493

>  <PUBCHEM_SHAPE_VOLUME>
211.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 008_Bornyl acetate PubChem CID 93009
 OpenBabel03282619383D

 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>
93009

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <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>
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>
00016B5100000001

>  <PUBCHEM_MMFF94_ENERGY>
59.0842

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17822303335599494981
12326174 3 15213282102586725962
12423570 1 13819526938539527656
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
22344851 12 15841548583285290398
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_007_plus_minus_catechin PubChem CID 9064
 OpenBabel03282619383D

 35 37  0  0  1  0  0  0  0  0999 V2000
    0.4056    0.6852   -0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -2.8272    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.9411    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    2.7719   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.9790    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    0.7778   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.6546    0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3381   -0.5205   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5584   -1.9631    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.7033    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.5287   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1719   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -0.7555    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    1.6960   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    0.2482    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.2741   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.4089    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.6348   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.5681    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    0.0457   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.4668   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.3767    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.8269   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -2.5410   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0345    2.6508   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.3400    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.5253    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.6009   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.3689    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -0.0374   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0583    3.5263   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    0.9880    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.6492   -0.9297 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>
9064

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
11
10
12
5
9
4
8
6
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>
0000236800000001

>  <PUBCHEM_MMFF94_ENERGY>
60.472

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.782

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760925148175146330
11045977 3 17894639140497199451
11089746 13 17846497084711639328
11471102 20 18408036299936141998
12107183 9 17623295966083963299
12236239 1 18060133220242528463
12390115 104 17975988875491294188
12403259 415 17822284656876369781
12616971 3 18271517628895653087
12633257 1 18335126614694116842
12644460 14 18187359922669283906
12916748 109 16702583826951283939
13140716 1 18334010631766930354
13583140 156 15864890149653696452
13675066 3 17530684320514000500
14386348 63 17240486871142656811
14739800 52 17345454038233215472
14848178 96 18197773521724232752
15196674 1 18336825380948376758
15342168 16 18335424611819405693
15475509 35 16153975851889955040
15475509 8 17842301198063280502
16988056 13 14604802159119131113
1813 80 17697325018815323630
18186145 218 18410856560019688958
200 152 18342167861325183167
204376 136 18335702771070774943
20612939 158 18411417302391581564
20645477 70 18261947471150524398
20739085 24 18189350004034553708
21033648 144 18337942498037262388
21033648 29 17604134978494052485
21033650 10 16558211353043739736
21065201 7 15574711348555429243
22854114 59 18259704497409937461
23184049 59 18333452036450930396
23366157 5 17272027367366476415
23402539 116 16845278433140367605
23559900 14 18341889715228071818
25147074 1 18266442373833286166
335352 9 18409165524691029942
34797466 226 14979671147571512329
4340502 62 18335432249120531955
474 4 18413671309475597867
5104073 3 18189325939711992312
5283173 99 11959467651638292403
602551 16 15575007190213582808
6034566 193 17608946613640460156
633830 44 18272942595696290423
77492 1 17988917839105392167
8272917 22 18340768143693436406
90127 26 17895189974300457725
9971528 1 18130784513371075934
9981440 41 17123640911054376280
9999458 23 18040997319841508190

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.9
2.14
1.12
3.44
0.43
0.14
-4.68
0.8
-2.76
0.16
1.66
-0.16
-0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
876.144

>  <PUBCHEM_SHAPE_VOLUME>
212.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_006_CID_10439991
 OpenBabel03282619383D

 86 91  0  0  0  0  0  0  0  0999 V2000
    7.0180   -1.3284   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -2.2730   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7525    1.4049   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1 55  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 58  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  3  0  0  0
  7 59  1  0  0  0  0
  8  9  1  0  0  0  0
  8 60  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 62  1  0  0  0  0
 13 14  1  6  0  0  0
 13 18  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  1  0  0  0
 14 53  1  0  0  0  0
 14 64  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  2  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  3  0  0  0
 43 77  1  0  0  0  0
 44 45  1  0  0  0  0
 44 78  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 79  1  0  0  0  0
 47 48  2  0  0  0  0
 47 80  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  2  0  0  0  0
 49 81  1  0  0  0  0
 50 82  1  0  0  0  0
 51 83  1  0  0  0  0
 52 84  1  0  0  0  0
 53 85  1  0  0  0  0
 54 86  1  0  0  0  0
M  END
>  <UNIQUE_SMILES>
OC1C(O)C(OC(=O)C=CC2=CC=C(O)C=C2)C(OC1COC(=O)C=CC3=CC=C(O)C=C3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(O)C=C6

>  <USER_SUPPLIED_SMILES>
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O

$$$$
NMPC 005_limonene PubChem CID 22311
 OpenBabel03282619383D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.7192   -0.0434   -0.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0421   -1.2082    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.2842   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.2988   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.0377   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.1970   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.0060    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.0018   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -0.1695   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.1968    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.2083   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -1.0963    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -2.1584    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    2.0435   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.6654    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.9678    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.7572   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.1405   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -0.5416   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    1.0009   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5107    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -1.1416   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.6165   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.1219   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.2302    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    0.3225    2.0973 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>
22311

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <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>
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>
0000572700000001

>  <PUBCHEM_MMFF94_ENERGY>
9.6519

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340759420688529169
11062470 55 15791734100634187269
12032990 46 18412271661602343375
12897270 3 18341614797732420919
12932764 1 17989201521225788054
14325111 11 18408886204790914901
14993402 34 17895201003749736438
15310529 11 16298100990808864245
15775835 57 17385729114197206142
16945 1 18409444786915453505
19026448 5 16081084879324461189
20201158 50 17989494000209476022
20645464 45 18059561512571215898
20645476 183 17530975721097322398
21040471 1 18337107848114948952
21293036 1 18334020505268580589
23235685 24 18407760326427389671
23402655 69 18193818368567866917
23552423 10 17825109469625269341
2748010 2 18121215652146433901
29004967 10 16845855693708352698
369184 2 18340756100594276888
5084963 1 18272657813742441536

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.99
1.25
0.93
0.55
0.01
0.07
0.04
-0.4
0.42
0.04
-0.81
0
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.942

>  <PUBCHEM_SHAPE_VOLUME>
122.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 004_kaempferol PubChem CID 5280863
 OpenBabel03282619383D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.1128   -0.8909   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    2.6247   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.7646    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    2.8281   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -2.9789   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.8694   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    0.4928    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.7494    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.2523    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.7099   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.5082    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0408    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.5761    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.9185   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.8396    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.5947    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.1705    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.1896   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.4487    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.4681   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.5974   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -2.8895   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -0.5315    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.0578    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.0920   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.5474    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -0.5832   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    2.3567   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.5050    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -2.7393    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -0.9249    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  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 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280863

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.09
12 0.03
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
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
31 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 12 17 18 19 20 21 rings
6 7 8 13 14 15 16 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>
126

>  <PUBCHEM_CONFORMER_ID>
0050945F00000001

>  <PUBCHEM_MMFF94_ENERGY>
63.6634

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18259704501815817475
10319926 262 18198039440708472114
10411042 1 18266459996136868551
10493431 412 18054800477274442545
10616163 171 18411139112664406262
11046707 91 18409730677123910171
11370993 144 16916517955761329203
11543360 7 15719391793172269227
12107183 9 17541371342140675274
12236239 1 17749392534061481470
12363563 72 18339086002704009255
12553582 1 18335417984827221099
13140716 1 18340488962783208193
13288520 33 18410856568303811111
13675066 3 17917989503163926634
13862211 1 18411135875018635839
14386348 63 17917994953962754494
14790565 3 17907586822313171969
15042514 8 18410016533441990531
15196674 1 18410575127634143204
15536298 74 18268991053969707425
16752209 62 18261663818488179675
16945 1 18410573947008695237
17492 89 17979916334999118719
17804303 29 18413387644160661329
18222031 100 18270674402272329287
19141452 34 17846780749752405951
200 152 16588024589466838308
20028762 73 17985829461378751375
21033648 29 17203314598809963442
21065201 7 18341611465349671010
21267235 1 18408891762974708547
221490 88 18191593162225813571
2297311 6 18341902883091139510
23366157 5 17970347246368186860
23402539 116 18409726249144594518
23557571 272 18201721691948635868
23559900 14 18271250400689538198
25147074 1 18264787600074730613
2748010 2 18267295620510030677
3004659 81 18113614624936730478
312423 11 18190190164135409397
335352 9 18410291424544975637
4214541 1 18410855451569901696
474 4 17024325213363864316
5104073 3 18342177807789199753
559249 180 18261388901826549970
573450 72 18260823774456318682
59755656 215 18267868281237107870
602551 16 18412822482673668010
67856867 119 18260834856110609924
7364860 26 18054791946941650728
7495541 125 18130786776881943360
77492 1 17676211226149614980
7970288 3 18338515373228633302
8863177 126 17536044590725800739
9709674 26 18120654892652843899

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.55
2.4
0.89
7.48
0.59
0
-4.96
0.01
-3.3
-0.01
1.05
-0.1
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
889.871

>  <PUBCHEM_SHAPE_VOLUME>
208.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 003_Apigeninidin PubChem CID 159360
 OpenBabel03282619383D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.1799   -0.7124   -0.0514 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.0357    2.2347    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.4678   -0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.5363   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.8082    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.4839   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.3163    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    0.0910    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.9290    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.7250    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.9933    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -1.5838   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -1.3957   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -0.1091   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    1.0730   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.1006    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.8618   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -1.3120    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.3308   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.9345    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.5529    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -2.5832   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    0.0332   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    1.9994   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -1.8716    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    1.6306   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -2.2426    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    2.1553    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -2.1551   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186    0.2442   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  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 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  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 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  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  CHG  1   1   1
M  END
>  <PUBCHEM_COMPOUND_CID>
441647

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.87
10 -0.14
11 0.08
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
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 0.45
29 0.45
3 -0.53
30 0.45
4 -0.53
5 0.03
6 0.92
7 0.85
8 0.09
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 donor
1 4 donor
6 1 5 6 7 9 10 rings
6 5 6 11 12 13 14 rings
6 8 15 16 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>
55

>  <PUBCHEM_CONFORMER_ID>
0006BD2F00000001

>  <PUBCHEM_MMFF94_ENERGY>
55.9134

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267868268837352838
11471102 20 18411980286478004612
12032990 46 18410857633587400372
12107183 9 17839190606105219217
12236239 1 17489872656994749417
12403259 415 18113330887124145789
12507560 40 18409165515431253621
13073987 5 18342742918670456625
13134695 92 18060692909715087089
13167823 11 18413103961750219007
13533116 47 18273495684726443011
13955234 65 18343016731525562808
14252887 29 17846786178522093438
14341114 176 18409173225150620977
14386348 63 18334015016680138771
14573314 32 18187362117107506229
14866123 147 17621040854513012408
15196674 1 18410573968325243701
15375358 24 18334012825919802851
15536298 74 18412544318799997400
15961568 22 17168146805759689916
17834072 33 18343018917352562719
17844677 252 18411143511022030261
18186145 218 17749384845347328670
19141452 34 18412265077802658991
200 152 18131911564133702265
20645477 70 18341613698400414158
21033650 10 16516248405638681900
21065198 57 18409167710016934959
21065201 7 17676201364567022049
21250096 35 18343864411423576801
21267235 1 18340494386999757686
21279426 13 18264766567498342237
21452121 103 18341602742482135296
221357 26 18409162200006690405
221490 88 18263370333343216746
2215653 11 18408878530380598567
23402539 116 18272645737043563157
23557571 272 17531239556601118517
23559900 14 18336542738046165896
239999 70 18410857651226549790
26918003 58 18409445886268910410
2871803 45 18260265226670256874
29717793 49 18059853935562060485
3004659 81 18186802440061751250
335352 9 18266459802113767215
33824 294 18410290328922236946
3421961 26 18412543181045237650
34934 24 18270676597089826950
3545911 37 18408887368706024565
4214541 1 18337390448737315405
42630746 31 18343300397009381864
465052 167 18273219694096337615
4921388 177 16298400088505934907
5104073 3 18410856542750279529
5281201 14 18187085044124283356
5283173 99 18189046513139944845
542803 24 17203615899840839649
77779 3 18409449189351935925
9709674 26 18261959664562775267

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.34
2.08
0.66
7.22
0.05
0
-3.14
0.47
-2.2
-0.04
0.17
0
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
819.285

>  <PUBCHEM_SHAPE_VOLUME>
194.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC_002_PubChem CID 21606527
 OpenBabel03282619383D

 72 76  0  0  1  0  0  0  0  0999 V2000
    3.4831    1.7198    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -0.7105    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.0723   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    1.2105    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    2.7868    2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    0.9172   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.9909   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6157    1.1764    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2682   -1.5021   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031    1.3176    2.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    3.4218    1.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.1596   -0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    2.1421   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    3.3670   -2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -5.9100    0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    0.9968    0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6340    2.3477    1.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4023    0.3692   -0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1265    2.2388    1.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3472    0.6338    0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3354   -0.8645    0.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9057    0.3949   -0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2362    1.3572    0.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9279   -1.4364    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8852    0.6841    0.7148 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5034    3.5978    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.8968    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.0673   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.9800   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.1100   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    1.1534   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -1.1198   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.0500   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.1169   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.1413   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    2.2105   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.3745   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -2.5395    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -3.3986   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -3.7274    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -4.5866   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -4.7511    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    0.3103    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    3.0916    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    0.8871   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    1.5708    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    0.7968   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6772   -1.0325    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.2650    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133    2.4114    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -1.3918   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    1.1215    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    4.2832    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    4.0458    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -3.2576    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854   -3.5421    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0883   -3.0086    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    1.6203    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    2.1359    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -1.3701   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2942    0.6776    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3785   -2.4185   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753    0.4056    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    4.2989    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -1.0344   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    2.9934   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.7566    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -3.2851   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    3.3037   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -3.8440    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -5.3802   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -5.8507    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 58  1  0  0  0  0
  5 17  1  0  0  0  0
  5 59  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  1  0  0  0  0
  7 60  1  0  0  0  0
  8 20  1  0  0  0  0
  8 61  1  0  0  0  0
  9 21  1  0  0  0  0
  9 62  1  0  0  0  0
 10 23  1  0  0  0  0
 10 63  1  0  0  0  0
 11 26  1  0  0  0  0
 11 64  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 31  2  0  0  0  0
 14 36  1  0  0  0  0
 14 69  1  0  0  0  0
 15 42  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  1  0  0  0
 16 43  1  0  0  0  0
 17 19  1  1  0  0  0
 17 44  1  0  0  0  0
 18 16  1  1  0  0  0
 18 45  1  0  0  0  0
 19 26  1  0  0  0  0
 19 46  1  1  0  0  0
 20 21  1  1  0  0  0
 20 47  1  0  0  0  0
 21 24  1  6  0  0  0
 21 48  1  0  0  0  0
 22 18  1  6  0  0  0
 22 49  1  0  0  0  0
 23 20  1  6  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  6  0  0  0
 25 23  1  1  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  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 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  2  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  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 67  1  0  0  0  0
 39 41  2  0  0  0  0
 39 68  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21606527

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
30
274
262
299
380
243
266
159
99
151
178
154
157
302
270
308
145
338
341
313
360
358
364
181
142
378
369
109
366
250
215
242
87
297
166
329
228
287
156
236
296
321
72
384
323
354
320
259
387
152
339
325
260
288
117
267
290
222
294
216
312
359
333
118
202
370
292
195
199
365
237
314
175
277
42
264
282
258
337
180
249
176
316
252
162
80
367
303
272
206
232
281
126
350
229
235
310
85
165
340
245
343
29
43
192
213
379
193
381
79
20
163
177
161
200
286
203
10
342
371
268
246
330
185
186
68
96
301
284
125
362
307
211
102
352
353
346
291
56
255
179
239
356
355
226
143
149
225
331
300
295
278
368
74
120
374
334
38
170
224
97
197
58
121
191
357
248
240
223
363
69
78
336
103
187
22
45
26
227
91
315
11
372
306
64
219
311
298
276
182
269
153
144
44
173
208
130
190
141
217
83
230
324
209
322
221
332
35
345
55
279
46
134
32
349
231
184
317
194
254
305
137
135
283
24
76
147
67
318
293
183
6
18
122
2
158
351
385
347
81
344
265
188
146
382
212
210
289
75
261
14
328
174
169
376
241
131
129
136
256
285
49
53
9
119
4
160
7
273
244
8
95
377
148
111
204
253
234
3
207
133
168
37
63
304
116
172
113
171
39
90
107
386
34
257
167
214
205
150
115
238
189
77
110
104
123
61
100
101
263
57
251
93
41
155
218
373
92
19
164
73
114
88
54
98
198
138
112
25
12
86
327
89
13
280
139
52
51
275
247
383
132
108
233
94
36
5
47
309
65
220
84
140
335
23
40
66
82
124
60
271
16
71
196
361
70
50
105
62
201
48
319
28
15
326
106
59
27
348
33
31
17
21
375
128

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.68
12 -0.16
13 -0.57
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
28 0.09
29 0.08
3 -0.36
30 0.09
31 0.47
32 0.05
33 0.08
34 -0.15
35 -0.15
36 0.08
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.68
58 0.4
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 0.15
69 0.45
7 -0.68
70 0.15
71 0.15
72 0.45
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 donor
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 22 rings
6 12 28 30 31 32 33 rings
6 2 20 21 23 24 25 rings
6 29 30 33 34 35 36 rings
6 37 38 39 40 41 42 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
42

>  <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>
21

>  <PUBCHEM_CONFORMER_ID>
0149B07F00000001

>  <PUBCHEM_MMFF94_ENERGY>
141.6362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
137.205

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18045501911099759933
10165383 225 18410576210957730876
10190108 129 18334576841400089086
11443803 9 17096954519473028780
11456790 92 18131063840932873616
11479125 193 16842748619835579241
11534866 41 18113622309145017731
11963148 33 18186519912428514035
12522641 24 18271806787922543874
13540713 4 17825658967746609469
13692114 37 18263925616854523803
14028597 1 17989490688979725248
14347424 109 18268150851772726955
14565420 104 18342453777087081506
14910700 183 18336823220901671132
15183329 4 11819259071620918509
18393751 57 18265602363987317544
19841028 212 18334012766951661147
20028762 73 18261678193596253782
20511986 3 18411979170683209183
21033648 29 18197487627589723400
21130935 74 18337115567226637323
21927370 108 17694784017927472506
22311459 1 18260274061360125500
22956985 138 17461143367607964994
23559900 14 17824542967881529413
3178227 256 18411415112406828792
32027 91 18046339743867411647
4173938 306 17969764432875966485
4353968 344 8500727426760417128
4874694 18 18335415786621818231
5104073 3 18192431866528948233
5265222 85 18334017229543319316
5385378 56 18412261706100071506
57816373 69 18198626532504843399
613672 6 17386021559011202521
6703917 75 18336559300147448060

>  <PUBCHEM_SHAPE_MULTIPOLES>
776.3
20.21
5.72
1.76
32.77
7.56
0.17
-3.68
9.22
-9.32
1.51
-0.61
-1.28
1.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1691.408

>  <PUBCHEM_SHAPE_VOLUME>
414.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
NMPC 001_PubChem CID 10494
 OpenBabel03282619383D

 81 85  0  0  1  0  0  0  0  0999 V2000
    7.1335   -1.3511   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.0780    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.7484    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.7948   -0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4469   -0.4779    0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0086   -0.3454    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7571    0.3277   -0.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6788    0.2478   -0.5749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5632    1.4469   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.4300    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    1.6076   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.2067   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.4738    0.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6300   -1.1327    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.5576   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -1.7754    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    0.8514   -0.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5304    1.8720    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.3379   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -1.2518   -0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8580   -1.0741    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.4892    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.8470    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.6635   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.7094   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    0.7234   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.8216   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417    0.5534   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    1.2261    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -0.5070   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    1.9126    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901   -2.9720   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -2.1489    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.2095   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -0.4324   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    2.4295   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.8522   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    2.0276   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    2.3520   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.6302    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.6738    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -2.1884    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.8680   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    2.4261   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -2.4534    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -2.1787    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.5525    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    2.1447    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    2.8158    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    2.2814   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    0.6236   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.8976   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.6010    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.1682    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.5526    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.4027    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -1.3647    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -2.8969    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.8618   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.2746   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.6377   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.6927   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.6211    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.6096   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    0.7037    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.4322   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.0887   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    1.5939   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.9619    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.2890    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    2.2333    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886   -0.5480   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -0.3862   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781   -3.0802   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -3.9269   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -2.7967   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.3789    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.0946    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -2.2503    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -1.2934   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    3.7784    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 80  1  0  0  0  0
  2 31  1  0  0  0  0
  2 81  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  1  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  6  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  4  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  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 35  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 13  1  0  0  0  0
 10 21  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  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 17  1  6  0  0  0
 13 25  1  0  0  0  0
 13 40  1  0  0  0  0
 14 21  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  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 26  1  0  0  0  0
 17 31  1  1  0  0  0
 18 47  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 23  1  0  0  0  0
 20 52  1  6  0  0  0
 21 53  1  0  0  0  0
 22 54  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
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 30  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  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
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10494

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
13 0.14
14 0.14
17 0.06
2 -0.65
20 0.28
21 -0.29
3 -0.57
31 0.66
53 0.15
7 0.14
80 0.4
81 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 12 28 29 hydrophobe
3 2 3 31 anion
3 27 32 33 hydrophobe
6 13 17 25 26 27 30 rings
6 4 5 6 8 9 11 rings
6 4 5 7 10 14 21 rings
6 6 8 12 16 20 23 rings
6 7 10 13 15 17 19 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>
000028FE00000001

>  <PUBCHEM_MMFF94_ENERGY>
145.5041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.033

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16370720430899004105
10595046 47 18409448102746393498
10675989 125 11605305035315521119
11007060 377 17894918459526888888
11135609 187 17894631504324765924
11315181 36 18411139138560544229
11545043 162 17846498119049268600
117089 54 17610348512958409899
12107183 9 17832703474342073729
12107698 1 18202001066227448481
12166972 35 18410576214340302352
12236239 1 18411138030564412020
12516196 113 18333729134966937580
12596602 18 18343300375234053656
12788726 201 18341895216743665715
13533116 47 18337954622387144428
13583140 156 17274818021955075043
13782708 43 17489586779101989766
14068700 675 18270675476483242375
14294032 229 18198910211216696729
14347332 77 18412824716024883431
14790565 3 17749959864570711348
14840074 17 16950288394488451575
14856354 85 18202567293641759255
14955137 171 18131066056355282216
15082195 135 17387708321585881036
15183329 4 17822011995726600226
15799311 1 18339935813597080950
17349148 13 18260550047864249943
17844677 252 18131351921025836160
17857418 61 18260826007680998598
18681886 176 18335979861355173512
18927931 339 18202565094977095663
19958102 18 18260259767719844766
21033648 29 16056592119327632097
21130935 74 18339919317493127026
21236236 1 18335422357198860835
21267235 1 18186804716821829067
21424621 283 12469174837322725703
21859007 373 14116422475725249875
22393880 68 17821997697268639357
23522609 53 18044686168394416508
23559900 14 18261668298344966469
23569914 152 15581131302593647395
23569943 247 17972032536386547282
24771293 8 18114741638021461524
34797466 226 17632300111886228512
350125 39 18407477769572646497
3633792 109 17895183420781354687
4015057 19 17023473057133942077
497634 4 18408602544066286485
5104073 3 18410568466593353616
6086070 43 18271235049923092704
7495541 125 18131347548532740328

>  <PUBCHEM_SHAPE_MULTIPOLES>
661.52
15.62
2.54
1.72
7.03
0.08
-0.03
5.94
2.92
-2.46
-0.19
0.14
-0.17
-1.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1407.641

>  <PUBCHEM_SHAPE_VOLUME>
363.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
