NMPC 1646-β-cholest-3-ene (11824827)
  -OEChem-12162313023D

 73 76  0     1  0  0  0  0  0999 V2000
   -0.3444   -1.2044   -0.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3779   -0.6154    0.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9029   -0.7461    0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4018    0.0087   -0.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8105   -0.9612    0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9719   -0.0381   -0.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1034   -0.4060   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -0.4300   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.2413    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.3468    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.1884    2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    0.4449    0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0989   -0.2665    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -2.7128   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.6797   -0.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4711    0.8888   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -1.4695   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.9490    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.3678   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -1.3581   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -1.3108   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    2.8039   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    0.1255   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    0.3863    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232    1.8679    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851    2.4317   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142    2.7010    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    0.4649    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.8063    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    1.0593   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    0.1221    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    0.6385   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.7903   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -1.4350   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.2352   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.6268    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.2343    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -2.3662    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.6692    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.7570    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    0.8505    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    0.1923    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    0.1524    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -1.3214    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.3330    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -3.0737   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -2.9378   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -2.7668   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    0.5744   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    0.7886   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.2091   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.7954   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575   -1.5127   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    2.3545    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    2.5735   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    2.9733   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -1.9108   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -1.7530    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.2424   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.5573   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -1.8968   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    3.8701    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    0.6861    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.4994   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488    0.0324    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329   -0.2080   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5510    1.9402    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490    1.7932   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412    3.4276   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    2.5362   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    2.2804    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    3.7224    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    2.7750    0.8645 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  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  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  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  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  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 10  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 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  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
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  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 22  2  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  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
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  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 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11824827

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 0.14
18 -0.29
19 0.14
22 -0.29
54 0.15
62 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
3 25 26 27 hydrophobe
5 1 2 5 9 10 rings
5 15 20 23 24 25 hydrophobe
6 1 2 3 4 7 8 rings
6 3 4 6 11 12 13 rings
6 6 12 16 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00B46EBB00000001

> <PUBCHEM_MMFF94_ENERGY>
81.9411

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17275113786440986959
10556698 54 16700595807298385953
10674148 151 18113911472745950428
10693767 8 13614527328857116453
12422481 6 15647052642969872899
12596602 18 17822295691233000049
12633257 1 16226050045570513471
13075007 39 13984665858095134653
13140716 1 15721084019187915094
13224815 77 16444180010427787154
13690498 29 16700887396716687655
14211702 104 9799692614870391717
14251751 18 8214134154290503073
14251764 30 8214149546746403689
14341114 328 17967253079493290395
14347329 18 17988363676855583969
14790565 3 18411139164625831493
14848178 5 10303813177151229905
15163728 17 18343027687744391763
15183329 4 14764344925651004169
15188451 53 8214145127678639441
15238133 3 18408879664009521064
15475509 35 11025791020219922572
15840311 113 18113898230876642109
17913733 40 17095514068540068611
18222031 100 11743843576996825203
20511986 3 17489296521418175278
20691028 202 18057611963240957137
20715895 44 18272370849644461348
20775438 99 13110661870706615372
21033648 29 18341047522979021816
22122407 14 18262525917246132497
22393880 68 16056595516583765095
23559900 14 17988929998474786166
23569914 152 14329225134562673545
23569914 2 17766793443548759201
25222932 49 10737577162770523784
268830 7 18114173185396398958
2748736 6 18341325605501943237
2838139 119 18130787807437061573
29717793 49 12823302290647159467
3472631 163 18411417319703455925
3680242 22 17894909615931068565
3882209 13 15693246252624498383
392239 28 16515675688955658601
439807 62 11023816298343972925
46194498 28 16485265469870136411
465052 167 12324238365061821154
5104073 3 16661204883518659744
57724786 102 18041282166224985412
59682541 52 16199872765552163925
633830 44 18335697269144140574
7808743 9 18342172272420087321
7970288 3 8140440499598807568

> <PUBCHEM_SHAPE_MULTIPOLES>
555.65
14.98
2.77
2.05
18.13
1.62
-0.24
12.99
0.27
1.45
0.29
-1.11
-0.23
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1148.308

> <PUBCHEM_SHAPE_VOLUME>
314.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
