nmpc 715-Campesterol (173183)
  -OEChem-12012308493D

 77 80  0     1  0  0  0  0  0999 V2000
    7.9588    0.2879    1.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    0.2288   -0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2462   -1.0008   -0.3280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7615   -0.9340   -0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3260    0.3501    0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9546   -0.1989   -0.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0055    1.4571   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    0.4856   -0.0956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265   -2.1840   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.6259   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -1.6986   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -2.1804    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.6035   -1.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3131    0.4524   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -0.8600    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    1.5271    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -2.0281    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.9566   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.8351    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    1.5713    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.0259   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.1936    1.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9379    2.0845   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -0.0152    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -0.5794    1.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2651    0.1093    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957   -0.5517    2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6099   -0.5182    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    1.6245    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -1.0379    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.9074   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.2112    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.1291    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.3660    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    2.3895   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -3.0824   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.4327   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.9415   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    2.4542    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -1.8666   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -2.2662   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -3.0344   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -2.4352    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.5261   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    1.3763   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    0.5366   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.3641   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.3028    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    2.5332    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -2.9472    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.3106   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.9805   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    0.9591   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.8193    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -0.6186   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.9631    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    2.2789    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.6436   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -0.9824   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -0.1187    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    2.6022   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    2.5976   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    2.2347    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.6530    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654    0.9871    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840   -1.6369    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111   -0.5956    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550   -0.0702   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010   -1.0622    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103    0.4719    2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -1.0681    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790   -1.6074    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4070   -0.1439    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8924   -0.2793    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643    2.0536    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    1.8807    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182    2.1217    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 67  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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  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 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 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  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  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  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 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  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 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
 24 25  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 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 68  1  0  0  0  0
 27 69  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
M  END
> <PUBCHEM_COMPOUND_CID>
173183

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
7
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
50 0.15
67 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 27 hydrophobe
3 26 28 29 hydrophobe
5 13 21 24 25 26 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
0002A47F00000002

> <PUBCHEM_MMFF94_ENERGY>
89.2731

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333448772286620736
10299344 5 13045940201422234507
106641 1 18343020013091689987
10693767 8 7853588897990308112
11456790 92 18272080574801923664
11578080 2 17416387982436429690
11646440 116 18413388739699302704
12035758 1 18334575762983151362
12166972 35 13623531259826192582
12236239 1 17418087728354371062
13073987 5 18337387124068533960
13140716 1 18195240251101618780
13540713 4 18120369857195718279
13668630 136 11530484423958848993
13673619 4 15357693102393204981
13782708 43 16443062794190255074
13811026 1 18187364333848525369
14251764 18 17846212284923371589
14341114 176 18409731746686805125
14849402 71 17917426588145738025
15131766 46 16228602097720246759
15183329 4 9799696991578618815
15188451 53 16153425051982300967
15475509 35 17168695316280812794
20028762 73 12107780809474081808
20105231 36 18336267860867982146
21150785 3 12035448337644565346
21267235 1 18337112272532878190
21403212 168 18272367568827536879
21424621 283 15698007318757025639
21521239 73 7925912577677526273
21623969 137 18334579031469224267
21637258 2 15285637711620803655
21781051 124 17895207597237322274
21792934 111 18334009467767379133
22122407 14 17203334467460465923
22149856 69 18337405846353353529
22224240 67 18342458149675486079
22956985 138 14781487308181137114
23559900 14 18272076220422496236
23576562 1 11455304251220917777
249057 3 9583512127210206297
2838139 119 14908178634455065761
29717793 49 11458423522685437002
3009799 131 10087640394736635895
3178227 256 18409166628049387920
4093350 32 16988844965272802494
4325135 7 12035445034392773659
4340502 62 17967531268335008938
465052 167 17167864183983680516
5104073 3 18190454965616749112
5283156 175 13479131285759716627
5385378 56 18130790027634765822
59682541 35 18334012830283459097

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
21.17
1.98
1.61
17.91
0.26
0.11
-2.27
13.24
-0.91
-0.19
0.89
-0.11
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1222.698

> <PUBCHEM_SHAPE_VOLUME>
338.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
