NMPC 748-Cholest-4-ene-3,6-dione (101934)
  -OEChem-12012309133D

 71 74  0     1  0  0  0  0  0999 V2000
    4.2092   -1.6227    2.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    2.2060    0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.8734   -0.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2098   -0.8611    0.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -0.9624    0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4110   -0.8234   -0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8202    0.2383   -0.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5065    0.3671   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.9164    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    0.3980   -1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -1.8014    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.2010   -0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9927   -0.9694    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -1.1314   -1.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7032   -2.1468   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.0277    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.5438   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.9360    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -0.9681   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -1.0357   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.1749   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    1.7625   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786    0.6750    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    0.3116   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    1.6148    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834    0.3202    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0851    1.6936    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0534    2.8012    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570    2.0623    2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.1031    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.9036   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.1866    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.1449    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    1.2806   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    0.4197   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.7348    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -2.9221    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -0.3832   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    1.3523   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -2.7936    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.4206    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -1.8799    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.1109    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.1561   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.3169   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -3.0517   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -2.0846   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    2.3796   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.6052   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -1.0563   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -1.9340   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -0.8327   -2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.2744   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -1.8197    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.8588   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -0.1713   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.5002   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    2.7773   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.0580   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    0.5304    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.5650    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    1.0809   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238   -0.4360    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    0.0230   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    1.6089    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355    3.0487   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4970    3.7182    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319    2.5144   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    2.2832    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309    2.9571    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    1.2565    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  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 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  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 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101934

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.14
13 0.06
16 -0.12
18 0.49
2 -0.57
22 0.06
23 -0.14
25 0.49
60 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00018E2E00000001

> <PUBCHEM_MMFF94_ENERGY>
87.2637

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16009028423057403556
10554248 39 17845364445773840855
10674148 151 18411709790360719772
10693767 8 12319469748878726004
10763959 59 16773795939170350936
10906281 52 18261121815221922158
11475781 23 16200141067573865235
11646440 116 17167859777136654284
11963148 33 11458691837835796664
12011746 2 14979682143167480334
12035758 1 16226046708248782937
12236239 1 18409441522777608598
12422481 6 16660652826145794715
12788726 201 18412820274659869592
13140716 1 17024597926000174756
13690498 29 15553870226854311613
13782708 43 12324238369320215945
14251764 30 12179842818748354173
14765038 42 17967818279207682524
15081414 286 17603298254861918054
15082195 135 16773803605913925312
15183329 4 14476965563019967755
15188451 53 12035449458836731905
15238133 3 18272081699608659514
15840311 113 18261676953178613909
16994733 274 18058443382788427920
17913733 40 17530965761685017195
18222031 100 12319742453383998486
20775438 99 10878548760923738113
21033648 29 17132105870640146730
21033650 10 17489306421513140223
21130935 74 18040996237446778099
21267235 1 17022894615549813066
21424621 283 18272374165886767131
21521239 73 12391507581708216597
21623969 137 16081087082347389137
21637258 2 10953457440547443363
21781055 127 18260275162180287596
21792934 111 16370714904119873159
21859007 373 16343415094884158634
22122407 14 18337683021836049793
22149856 69 16660652795954449069
22182313 1 15720487933567625774
22393880 68 15267054891158575959
23559900 14 13901903470700464938
23569914 152 14114457541035801381
25222932 49 13695867077302772025
2748736 6 18130786703836396305
3004659 81 14476962319686935878
3663271 9 18186521016835508939
3882209 13 14688385001073217821
3918712 181 17988642948572893353
392239 28 17095241449595946413
397830 11 13984951774410888565
4093350 32 18412545401786266934
4340502 62 16877660175580188490
439807 62 10303515223071254933
465052 167 13479134609642436862
5104073 3 17241325927189725968
59682541 52 13758076260250208801
59755656 215 15410900651709395155

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
17.79
2.35
2.22
14.51
1.02
-0.31
16.38
-2.5
2.23
-0.14
-0.87
-0.4
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1225.354

> <PUBCHEM_SHAPE_VOLUME>
330.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
