NMPC 922-Cyclohexane,1,5-diethenyl-2,3-dimethyl-,(1.alpha.,2.beta.,3.beta.,5.beta.)- (572069)
  -OEChem-12012313023D

 32 32  0     1  0  0  0  0  0999 V2000
    1.3922   -0.5811   -0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5702   -1.4509    0.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8667    0.8777   -0.6235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9309   -1.3855    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.0535    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6385    0.8998   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.6167   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -2.9159    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    1.6963    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.0732   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.8032    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    0.5463    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.0102   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.0647    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.3559   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -1.9589    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.8771   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.4810    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.5223   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    1.9349   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.6098   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    0.0873   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.3640    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -3.0183    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -3.5194    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -3.3447   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    1.3676    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.3234   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    3.3465    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    3.1859   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.5315    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.9538    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
572069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
74
16
40
54
78
27
68
80
71
59
72
24
49
67
20
44
30
56
57
33
13
55
29
66
32
25
61
41
38
5
6
63
51
53
75
17
60
15
77
23
64
21
48
34
43
37
45
22
9
79
12
70
76
73
47
19
58
50
1
36
35
11
39
62
69
52
18
31
28
8
3
65
7
26
46
42
14
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.29
11 -0.3
12 -0.3
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
5 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 12 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0008BAA500000004

> <PUBCHEM_MMFF94_ENERGY>
20.4138

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409165528110440087
108231 29 18338234856450525074
12423570 1 17323815824785080992
13380535 76 18052529164922541068
13839132 238 18052541268008661876
14817 1 16973613704885274352
15001771 113 17615411359411078678
15076042 46 17040346390038156288
15490181 8 17906165514111916780
15501101 241 18188215299460006909
161256 15 18334570205464405413
16945 1 18338223891045545071
19021347 4 18049999197114389067
193761 8 18049725423256983886
20511035 2 18118416256692530750
20588541 1 18260838050690434894
20645477 70 18272083912276517767
20871998 184 17114665675130477636
21040471 1 18046633579089398564
21061003 4 18267288859962273560
21501502 16 18123463041081505700
21524375 3 18056186119005915817
2334 1 18120094145780313991
23419403 2 15225603122529459230
23559900 14 18339376236189480558
2748010 2 18117846718232903559
305870 269 18337664334221906121
3250762 1 17980209904629446006
5255222 1 18261385624787303503
53812653 166 18408325492510141090
568465 68 18044122144255293010
63268167 104 18264492789071182379
68250623 7 17843676901077297302
7364860 26 18413106139177136751
81228 2 16895662170118734819

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
4.32
2.77
0.87
4.16
0.21
-0.05
-0.96
0.34
-2.25
0.82
-0.05
-0.15
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.166

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
