NMPC 096-1-Methyl-4-(6-methylhept-5-en-2-yl) cyclohex-2-enol (11557520)
  -OEChem-10072302133D

 41 41  0     1  0  0  0  0  0999 V2000
    1.1583   -0.7121    0.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2359   -1.8339    0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2186    0.4236    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -1.2494   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.3389    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.5735    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -2.9488   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.1178   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.1641   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.7667   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    2.1783   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.3613   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    0.8722   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.0695    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    2.1402   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2952   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.2588    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    0.0453    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    0.8462    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.8472   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -1.9034    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.6141    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.1922    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.2309    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.1702   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.5641   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -3.5156   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -3.6706   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.4588   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.5229   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.0683   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    2.6260    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    2.9674   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.7804   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.1957    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    1.7269    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    1.5264   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    0.1275    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    2.0029   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    2.5769   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.8685    0.3032 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  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11557520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
63
115
134
42
121
109
75
124
84
25
136
40
125
96
135
128
81
131
80
8
139
85
108
77
67
113
54
137
132
51
91
100
119
65
110
130
71
138
41
97
10
27
99
118
23
70
62
126
122
102
38
123
73
98
15
95
61
120
9
78
86
49
47
105
29
55
21
26
13
48
92
46
103
57
117
3
1
32
76
50
89
7
68
82
111
16
6
4
24
127
56
34
2
18
22
31
93
66
39
88
33
133
14
20
106
87
64
107
36
30
28
129
83
79
114
94
60
11
112
59
53
19
101
37
45
74
44
43
116
90
5
104
52
35
72
58
69
17
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
29 0.15
35 0.15
4 0.14
6 0.14
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 5 10 12 hydrophobe
6 1 3 4 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00B05A900000003F

> <PUBCHEM_MMFF94_ENERGY>
16.4149

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17968657116401316809
10498660 4 18334286561824726381
10608611 8 18339079414266102442
10681291 71 18410300224295018593
11046707 91 10231769889153317408
11715629 250 18335414622068093533
122479 349 18261113027529189914
12363563 72 9799414459575833429
12500047 106 18198060477078309870
12730499 353 18410865334938892867
13081056 2 18336267855912904389
13464514 151 18266466403468276074
14123255 52 18409727357161585263
14252887 29 12396297024172582402
14415576 193 18410856521138214271
15196674 1 18410292523376263917
15279308 100 18269837674076306074
15422964 175 8141819290914875650
15775835 57 18413107260311079791
1741750 31 18337669827527295234
17834072 32 18337112387895933036
1798214 55 18408882940784769901
18186145 218 18201731651518839938
20621476 66 18263647424076631676
20645477 56 18197783412790347954
21250096 35 8934998170504682021
21524375 3 18408879637939231499
21652331 79 18335420145496659085
221357 26 18272369716179673485
231179 274 18187642466607482677
23402655 69 18130790074567617292
23559900 14 18202285806276011790
25 1 18411981342897664603
3060560 45 18129940074786201599
4028521 119 18335976502659320469
474 4 18409449172282830113
568465 68 12973873836544207916
633830 44 18411979144001055519
6430166 295 18408879651003007282
6442390 28 18261401065559184243
76465 3 10735613366320814468
7808743 9 18263362667143364156

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
9.15
2.74
0.85
5.91
0.64
0.08
-7.18
-1.07
-0.71
-0.34
-0.08
0.04
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.181

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
