NMPC 381-3β-acetoxycholest-8-ene (22212597)
  -OEChem-10152314523D

 79 82  0     1  0  0  0  0  0999 V2000
    6.1772   -0.0733   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    1.7204   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.6140    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5384    0.6926    0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7091   -0.1179   -0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9939   -0.8429    0.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8876    0.5390    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -0.6444    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.6520   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.7272    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.2754    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.5285    1.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8136   -1.8622   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.0280   -0.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5335    1.7692    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.5495    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.1469    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.7854    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.1114   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -1.5081    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -1.1971   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.1308   -1.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1828   -0.3716   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -2.4051   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855   -0.9897   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7448   -0.3817   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9144    1.1415   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    0.7989   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1628    1.6664   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    1.5041    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.4655   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.9785   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.0431   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -2.6330   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -1.3195   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    2.7419    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    1.7329    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    1.9864   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    1.2551    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.3723    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -2.6558    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -2.2464   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.1662    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    2.1825    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    2.5352    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    2.5090    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.2131    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -0.4873    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.1348    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.2516    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -2.0131    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -2.7572   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    2.0252   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.4064   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -2.5366    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.9694    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.5531    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -1.0588   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -1.9141   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    0.5394   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.6904   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.4289   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -3.0273   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -2.9679   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -2.3294   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307   -0.8968    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -2.0643   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6218   -0.8904   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7407   -0.6225   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565    1.6537   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0719    1.2151   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2449    2.7534   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1246    1.4342   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284    1.2864    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1634    2.5756    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7731    0.9589    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203    0.5540    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    1.1682   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -0.5458   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  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 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  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 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  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 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  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
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22212597

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
42
37
6
51
45
38
44
11
53
27
47
17
31
35
10
49
29
43
34
23
52
50
12
41
20
46
16
25
5
19
36
40
15
14
48
24
22
26
30
28
18
33
2
8
13
9
39
21
32
7
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
13 0.14
15 0.14
2 -0.57
22 0.28
28 0.66
31 0.06
4 0.14
6 0.14
7 -0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 24 hydrophobe
3 27 29 30 hydrophobe
5 14 23 25 26 27 hydrophobe
5 3 4 5 10 11 rings
6 3 4 7 8 9 13 rings
6 6 12 18 19 21 22 rings
6 6 7 8 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0152EFF500000004

> <PUBCHEM_MMFF94_ENERGY>
83.1045

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 8070023367938875934
10165383 225 17676205784584494934
10533779 47 13407064869659373464
106641 1 9727633895851128062
10883706 142 15285358418851359273
10906281 52 18340496591067112307
11386260 185 17131542929572774457
11456790 92 13190331392391379636
11724838 91 7925911469787006089
12011746 2 18342177795020289658
12592606 108 12391513083403093701
12838862 33 17846771919594738894
13533116 47 17968085374924634907
13782708 43 11167943576551683157
14251757 52 17530684299456162189
14294032 229 18264772069616062733
15064981 113 16558742362291394525
15183329 4 18273209773781777329
15276724 80 17894905201458868277
15361156 5 18411138074046906591
15439362 3 17827364594530697732
16087824 20 18343022143638640185
16728433 281 18197216941640301993
18335252 98 17095529517579890555
21150785 3 18261112980374162181
21267235 1 18130509729884821243
221357 26 17989208144329167656
23559900 14 17916861451673615346
23576562 1 18199460155718378485
249057 3 17131831001497172023
255183 451 17343511002859524967
3004659 81 18343298189069228761
335352 9 18272928328722105941
34797466 226 15357698557181271715
350125 39 18342457019919518361
3633792 109 17346600780835337411
4017518 198 16487257677470767439
4073 2 18261951955618900539
4093350 32 16081081550334573115
4149490 64 17385725790088426218
4340502 62 12107787402285180433
59682541 35 11386371456143611165
59755656 215 18201438060892860183
6328613 192 18410856564953063413
70251023 43 16445017614554202010
9962374 69 12751227104201627852

> <PUBCHEM_SHAPE_MULTIPOLES>
626.23
23.41
2.12
1.56
24.14
0.21
0.34
-9.53
-11.93
0.82
0.12
-1.58
-0.13
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.369

> <PUBCHEM_SHAPE_VOLUME>
357.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
