NMPC 1021-Ergosta-5,7,22-trien-3-ol, acetate (57182145)
  -OEChem-12162302223D

 73 76  0     1  0  0  0  0  0999 V2000
    8.2584   -0.2922   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.4800    0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3373   -0.6641    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8093    0.3228    0.7675 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5738    0.5277    0.4008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2951    1.7940    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.7761    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -1.8451    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    0.4474   -0.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0275   -1.2056    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    1.7749   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.3018   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.0658    0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5799   -0.9756   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    1.4191    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -1.9466    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    0.8577   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -2.0496   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   -1.1468   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    1.2671    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -0.1700    0.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9549    2.5438    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    0.4386    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -0.0952   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -0.7268    0.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6632    0.0125   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -2.2117   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032   -0.6418   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7166    1.4939   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.4249    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    0.6527    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.6699    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    1.9661    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    2.6535   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -2.5797    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -2.3677   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -1.5801   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.5022    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    2.6842    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.8502   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    1.2096   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.0949   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -0.5258   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.0221   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.2523    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.4589    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -2.8818    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    1.9283   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.3026   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.6678   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -3.0537   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -2.1707   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -1.0120   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    1.5753   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    1.9437    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -0.4210    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    2.6815    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    3.0222    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    3.1005   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    0.4330    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -0.0880   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -1.2110    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -0.6703    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583   -0.0378   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -2.3490   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568   -2.7607    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -2.6850    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0819   -1.6519   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8420   -0.0663   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1303   -0.7013    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5899    1.9834   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    2.0354   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7807    1.6125    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 62  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  2  3  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57182145

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
46
26
28
18
40
37
33
44
43
22
42
25
45
41
11
38
19
27
15
30
32
12
7
24
35
17
31
16
3
8
13
21
10
39
34
36
20
4
9
14
2
6
5
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
13 0.14
14 -0.28
16 -0.15
18 -0.15
19 0.14
21 0.28
23 -0.29
24 -0.29
25 0.14
3 0.14
47 0.15
5 0.14
51 0.15
60 0.15
61 0.15
62 0.4
7 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 22 hydrophobe
1 27 hydrophobe
3 26 28 29 hydrophobe
5 2 3 4 8 10 rings
6 2 3 5 6 7 11 rings
6 5 7 9 14 16 18 rings
6 9 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
036887C100000001

> <PUBCHEM_MMFF94_ENERGY>
87.5764

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122906422036433777
10299344 5 17918275351192875991
10595046 47 18341614763689174337
106641 1 16917064473654951816
11135926 11 18334288761359795119
11524674 6 15985100830535847671
11719270 70 18411978053148278082
12236239 1 17917715677555670800
12516196 113 18343865519498934425
12838862 33 18336814356304995482
14117953 113 18113907052728918958
14123256 10 18411418410661903271
14170010 4 18408603681826567633
14251764 18 18131918156291596153
14251764 46 18410573989451706186
14294032 229 17968373425797228861
14856354 85 15697999665541983813
15131766 46 15721671154323818262
15183329 4 18411700972360272635
15247644 1 15913608380847203431
15439362 3 18051408767381553648
15849732 13 18131912667381213005
16087824 20 18339642249379552465
18608769 82 18411415146360268267
18681886 176 18340760516543311521
19841028 212 18261388889274464754
21150785 3 17917711305532105867
21267235 1 18343304755741745872
221357 26 18412544293004112321
23522609 53 18055665930364637729
23559900 14 18338793545949681713
23569917 315 18334583434244168210
23569943 247 17838066901560758210
249057 3 18343017822478956119
3004659 81 18260546723074188417
3009799 131 17530964679331964183
3178227 256 10303814285078491724
335352 9 18409173208492984886
34797466 226 16559034913460915560
350125 39 18411134723882829153
3633792 109 18409730630069317161
4073 2 18113903805670605835
4325135 7 18411136935426794927
5104073 3 18190470367817742632
59755656 215 18334857204212046723
59755656 520 17095237060198100987
6081469 158 17749388136141896070

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
22.8
2.14
0.97
22.34
0.02
-0.24
2.19
-3.7
0.39
0.18
-0.22
-0.08
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.28

> <PUBCHEM_SHAPE_VOLUME>
335.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
