108625
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.5063   -1.2172   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.9402   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -1.7267    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -2.0579    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -1.1996    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -0.8470   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -0.9030    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    0.3265    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.3211    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    1.5264   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.0751   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -0.5832   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    1.8616    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.0184   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    2.1073    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.0073    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -2.6419    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.8383   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -2.4764    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -0.2775   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.9333   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -0.5214   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -1.1911   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.2956    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -1.8637    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -0.0120    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.6642    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -0.2135    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    2.3117    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    1.2464   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    2.2508   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.4048   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    3.0306   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    0.1561   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -1.3602   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.5842    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    2.7978    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    0.9209   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -0.6929   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.3049   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    1.2925    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    2.2472    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    3.0100    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108625

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
12 0.28
13 0.28
2 -0.56
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0001A8510000006D

>  <PUBCHEM_MMFF94_ENERGY>
22.6445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040426703387015277
10764073 3 17833226941373488096
11715629 250 18339631347902807139
14123260 362 17821732732399590887
14251745 187 18334300880897310668
14251757 17 18343021073210120968
15775835 57 18114464453383853711
17041 50 18272937123960683050
17834072 14 18059858385232484146
18186145 218 18343863320865939155
20233049 118 18334573495440703570
20645477 70 17489877063235744894
20671657 1 18192132812388225955
20671657 53 17703246065129303938
21524375 3 18116141183131751835
22926399 65 18260835873241911462
23503958 25 18260269668157090577
23526113 38 18272099248961581910
23557571 272 17976533133367124683
5161694 15 18201443570892815303
58051976 100 18131354154583299703
6049 1 18268441302667019339

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.31
2.47
1.54
1.12
0.7
0.03
1.94
3.37
1.39
-0.47
-1.17
0.45
1.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
539.309

>  <PUBCHEM_SHAPE_VOLUME>
189.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
