86015
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.1400   -0.7145   -0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.3167   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    1.0274   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    1.4193    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    1.8149   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.4665   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.5474    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.1563    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.0673    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    0.4344    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    0.0328   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.4052   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    1.2386   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    2.4883    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.2003    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.8649    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    2.8757   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.4601   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    1.7511   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -1.4802    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -2.5836   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -1.9370   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.8346    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    1.0940    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -0.6006   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.0407    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -0.4974   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    0.9461   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  3  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  3  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86015

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
11 -0.29
12 0.14
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
3 0.06
6 0.66
7 0.42
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00014FFF00000068

>  <PUBCHEM_MMFF94_ENERGY>
24.4029

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261383425790707732
12346645 44 18186235117731376458
12932764 1 17489010635140896834
13380535 21 18269277871980588755
14123260 362 17895769490485805372
14577589 140 8142087571936636649
15775835 57 18336546014858494337
17834072 32 18187925023927248972
18186145 218 18273492364949059160
1986462 14 18272371975258247878
20300324 65 18343301508846677478
20711983 171 18335415738580196844
20828058 34 18412821365586317672
22485316 2 9871756780255157598
23402539 116 18340198704192344799
23557571 272 18201723993739929063
305870 269 17969215646970800426
9882013 296 12252196181677787524

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.82
1.67
0.99
9.35
0.04
0.13
1.8
-0.88
-1.46
-0.08
-0.38
0.36
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.628

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
