NMPC 1019-Ergost-5-en-3-ol (18660356)
  -OEChem-12162302223D

 77 80  0     1  0  0  0  0  0999 V2000
   -6.0019   -2.6091   -0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    1.1983    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1992    0.1171    1.0238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7261    0.2306    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3031    0.1395   -0.3675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9488    0.8253    0.3734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0382    0.9975   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    0.2908   -0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5868    0.1780    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.0781   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.5174    1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -0.8776    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.8480   -0.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    2.6484    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -0.5444    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -0.2144   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.0640    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    1.7653   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -0.7824    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319   -0.3746   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.3467    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   -1.2698   -0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8164    2.1464   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -0.0134   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -0.5135   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3088   -2.0628   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    0.2084   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -2.6357   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694   -2.5742    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.8685    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.1924    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.8828   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -0.1175   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    1.7469   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    0.0201   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.9560    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -0.7716    2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    0.8308   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    2.1182   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.3717    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.3254    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -0.6407    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -1.8384    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.7910    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    2.8616    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    3.3828   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    2.8646    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.4698   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -1.1851   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -1.6657    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3853    1.8774   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    2.1954    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    2.3912   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125   -1.5120    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215    0.1547    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904   -0.8119   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4144    0.6079   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    2.0981   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    1.2889    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5516   -1.2936   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.2447   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    2.6076   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    2.8782   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508   -0.7658    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    0.0160   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -0.2085    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -3.1519   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -2.4703    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    1.2932   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911   -0.0860   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -0.0004   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -2.3156   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -2.3393   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -3.7311   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -2.3104   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -2.1585    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -3.6657    0.4954 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
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 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 44  1  0  0  0  0
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 16 20  1  0  0  0  0
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 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>
18660356

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
32
13
34
26
33
25
10
24
31
27
11
9
28
23
1
35
14
12
17
30
16
18
20
21
15
8
4
29
19
22
6
2
7

> <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>
8

> <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>
011CBC0400000005

> <PUBCHEM_MMFF94_ENERGY>
89.4371

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.876

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12895351097313835938
10319926 262 14333407869524286651
10591671 39 15285644308838166283
10670039 82 16009026151220040982
10693767 8 18260540105247614522
10906281 52 13768201649966543293
12011746 2 17458617956643523049
12035758 1 13758074116575958754
12166972 35 18131632317886965536
12236239 1 17274827994959119281
12760667 363 18411704249209290440
12954195 1 17822571599257231812
13140716 1 14188713312209771901
13533116 47 18202283624211001696
13540713 4 16734973356526184640
13685833 64 18343864420451276836
13782708 43 18412544327210798326
13811026 1 17967813852045933746
14251764 18 16630244805118280896
14251764 30 18342736333994747204
14931854 50 17313092052125646175
15052358 14 17313104146479316602
15183329 4 17458343010027541616
15352257 5 18413389851953556910
15475509 35 17632852023921652234
15510800 12 18340498768515837462
16994733 274 11963384154626035614
17349148 13 16701747167464675329
1813 80 17489321805643220848
19958102 18 17748829584018688410
20105231 36 16950293909954181339
2026 5 18411698742798635502
20567600 247 18343299271380148038
21267235 1 17168432661897752145
21279426 13 17312822709983413568
21307412 95 17894641335595090690
21344244 181 18259986002288597570
21637258 2 18131066035064730928
21682296 61 18410579457203705870
21792934 111 14117531908558414017
22061861 79 18334016094848863774
2215653 11 18040154024455645744
22393880 68 17095802230200714425
23522609 53 17985298315299291888
23559900 14 17895197744260455180
23569914 152 17467882226227741038
23569943 247 18338796702207760882
23576562 1 15430612773455727543
24771293 8 11815604294890544002
2838139 119 11458424661268748878
34797466 226 17749392627933999580
392239 28 11671779373078192218
397830 11 10735865210212655068
4058900 60 13912598321218934033
4340502 62 12823302299390315332
437815 12 18333452040941524820
46194498 28 17967534597530762900
474113 269 16916780743741342133
5104073 3 13326036368407014086
513202 73 18272654497917211557
531348 171 18342455907522884781
59682541 35 12823289130503367863
59682541 52 18113903788585409428
59755656 215 17313098653179338858
6608658 132 14779537950846993503

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
19.2
2.43
1.89
15.49
0.46
-0.32
15
6.83
2.7
0.51
-1.18
0.22
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1222.577

> <PUBCHEM_SHAPE_VOLUME>
338

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
