NMPC 1506-Stigmasterol (5280794)
  -OEChem-12162311123D

 78 81  0     1  0  0  0  0  0999 V2000
    8.4148   -0.1504    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.5414   -0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4461   -0.7299    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8956   -0.8270   -0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6888    0.4243    0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769    0.2787    0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4640    1.7488    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    0.3905   -0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5234   -1.8550   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.7562   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -1.2262    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.1074    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.6718   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -1.0072   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.1566   -0.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0083    1.4181    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -2.0978    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.7575   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.1270   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    1.3121    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161   -0.1004    0.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5262    2.6326    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    0.7503    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    0.3108   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.0911    0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8477   -1.5890    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5883    0.8917   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -2.5747    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747   -1.8885   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3551    2.3304    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -0.6981    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -0.8733   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.3534    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    0.4005    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.7337    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    2.7016    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -2.7295    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -2.1845   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    1.9984   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    2.5794    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -1.4011   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.6918    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -2.9679   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -2.2711    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.6359   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.1247   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.6246   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.0446   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.2822    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    2.4419    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -3.0580    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    0.6416   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    0.1266   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    1.8014   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449   -2.1298    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917   -1.0072   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052    1.6164   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    2.0212    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -0.3369    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    3.0656   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    3.2227    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    2.7903    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.8230    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    0.2519   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522    0.0499   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010    0.0324    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971   -1.7812    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6816    0.8800   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544    0.5631    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -2.3719    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -2.5152    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -3.6040    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -1.7403   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8735   -1.2728   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795   -2.9333   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2343    2.3946    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686    2.7622   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2128    2.9506    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  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 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  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 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  2  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 30  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 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>
5280794

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
12 0.14
14 -0.28
15 0.14
17 -0.29
19 0.14
21 0.28
23 -0.29
24 -0.29
25 0.14
51 0.15
63 0.15
64 0.15
65 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050941A00000001

> <PUBCHEM_MMFF94_ENERGY>
83.5092

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.118

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261108595966985576
10050765 1 18122907521168389849
11135926 11 18113333099285906811
11578080 2 16700030872610390410
11724838 91 18335417980832979454
11963148 33 18335977631751332163
12166972 35 17894634772663406037
12236239 1 18273214197102233037
12516196 113 18413672409087563025
12838862 33 18338781365374664856
14251764 18 18410012160748558302
14394314 77 18411421675180401153
14849402 71 18130508651289530593
14856354 85 15267058177642162621
15183329 4 15791728616340732387
15849732 13 18202282506685873140
18608769 82 18411416241191761587
18681886 176 18342450474447148027
19315958 150 18057331592275757337
19841028 212 18188489056671508074
20028762 73 18272930531745845871
21130935 74 18343585114048643467
21267235 1 18412831257439416702
22149856 69 18271539614896473755
22224240 67 18334010610302247098
23522609 53 18195278613924339937
23559900 14 18409726297001404921
23569917 315 18335426755489017706
24771293 8 18259988205622527660
335352 9 18410014347799489718
34797466 226 17060342937962244284
350125 39 18411135844199023025
397830 11 16414334823690323315
4073 2 18187372051667776275
4325135 7 18409448076754946343
4340502 62 18409448081482566734
4625314 4 18341332206064265270
5104073 3 18264493879692423272
99344 41 18411418389039711571

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
22.6
2.52
0.99
9.51
0.25
-0.39
1.69
2.2
2.57
0.24
-0.03
-0.03
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.898

> <PUBCHEM_SHAPE_VOLUME>
349.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
