NMPC 749-Cholest-5,3-ol,5-acetate (Cholestane) (6857534)
  -OEChem-12012309143D

 75 78  0     1  0  0  0  0  0999 V2000
   -0.5123   -1.0543   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1762   -0.5599    0.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048   -0.6512    0.8547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2045    0.2269   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7749    0.2313   -0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9905   -0.8803    0.0564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0628   -0.1429   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.1172   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.7174    0.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5647   -1.3015    2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.2140    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -1.3949    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -0.1662    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    1.2417   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -2.5308   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.5480   -0.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8603    0.8919    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -1.1756   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    1.4701   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    1.8602   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -1.2998   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -1.0490   -2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.1695   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153    0.3510    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    1.8234    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176    2.5096   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911    2.5926    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.5075    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -1.6952    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    1.2624   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    0.2004    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    0.8827   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -0.4549   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.6247   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -1.0838   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    1.7188    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -2.3032    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.7666    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -0.9003    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    0.7783    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -2.4323    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.7829    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -1.1810    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.2314    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.9038   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    2.2083   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -3.2277    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -2.8213   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -2.7229   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -2.6360   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.2858    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650   -0.0722    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -1.9558   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.4603   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -1.2251   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    0.5680   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    2.2599   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    2.8686    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    1.9097   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -1.7841    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.8116   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    0.0323   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.2672   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -1.5732   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316    0.6324   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.6906    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226   -0.2065   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -0.0927    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018    1.8416    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2561    1.9222   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1950    3.4943   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    2.6679   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649    2.7208    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    3.5948    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.0864    2.3854 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 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  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 41  1  0  0  0  0
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 13 43  1  0  0  0  0
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 14 19  1  0  0  0  0
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 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 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 51  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
 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
 21 23  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
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857534

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
2
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0068A33E00000001

> <PUBCHEM_MMFF94_ENERGY>
84.2401

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14851603323286880492
10554248 39 18128242412090662639
10674148 151 18260837003899667324
10693767 8 13686304543356579308
10763959 59 17632577192774071496
10906281 52 17894923961580299270
11646440 116 16370722643229109684
11961588 58 17489297565290166695
12011746 2 16200159837023903802
12035758 1 14923944565444285417
12236239 1 18186797019586157562
12403259 415 17417811802565265787
12422481 6 17822848659561002181
12596602 18 17821732749505555441
12633257 1 16950284044082115359
12788726 201 18259977180752766876
13140716 1 15937827430498364006
13690498 29 16557891481629369063
13914758 101 18201722834399263682
14251764 18 17603867857677742207
14251764 30 10665223765512766545
14341114 328 18040715853718040939
14347329 18 17775003432653431945
14765038 42 17313109686865828780
14849402 71 17386578005836031861
14931854 50 16271661061198982652
15081414 286 16877937248537167854
15183329 4 15841555154754084355
15196674 1 15051189968839077354
15238133 3 18335977640641037784
15840311 113 17968375629315099349
17913733 40 16732980904038092241
17980427 23 18113901602119819887
18222031 100 13614244780481231982
18769570 83 18410855464829772473
19958102 18 16415208853281147013
20775438 99 12605958528301926821
21033648 29 18059846311741811512
21033650 10 18060419149206294355
21267235 1 15864340330159000114
21279426 13 16056879169108816471
21424621 283 18410014334112754003
21521239 73 13901903414680949165
21623969 137 14996281418203051801
21756936 100 18260829328366003451
21781055 127 17821734949494597164
21859007 373 17274809230315543024
22122407 14 18114757026366939465
221357 26 15267349517467428682
2215653 11 15410899578136415058
22224240 67 16805323302016537827
22393880 68 16343694473975039423
23559900 14 15338553955192022418
23569914 152 15334927516625010837
2838139 119 17775000134108186865
312425 54 14707210960230397745
3633792 109 17845946134812278286
3680242 22 16370997547211721120
3882209 13 15836796291860833918
392239 28 16226047820967046277
397830 11 12324249411480401607
4058900 60 18201166459883140579
4093350 32 18334574638614550914
4340502 62 15646770098224383736
439807 62 11959433627693473909
465052 167 12035449445614362694
474113 269 16844737401022373438
5104073 3 16443907318374354288
5283173 99 17275382110407237019
5385378 56 17458059331337391970
59682541 52 15769777905821420165
59755656 215 16702306741003927448
999808 66 13334731327961117977

> <PUBCHEM_SHAPE_MULTIPOLES>
555.65
17.03
2.26
2.08
11.92
0.73
-0.28
15.24
0.3
2.84
0.15
-0.94
-0.19
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.282

> <PUBCHEM_SHAPE_VOLUME>
317

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
