75515
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.3915   -1.0794    0.9218 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    1.0671   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.1580   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    1.2761   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -0.8619    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    1.3322    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.1602    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.5801    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -1.9959   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.1101   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -0.7245   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.8951   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.7208   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -0.9654    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -1.8818   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    1.0097    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    2.3804    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    0.8022    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.0046   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -0.7775    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.3372   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -2.6423   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -2.6306   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75515

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
154
148
97
161
3
103
160
132
2
133
112
95
145
19
166
75
165
16
155
88
162
53
33
134
27
136
20
120
66
21
7
105
102
24
157
122
84
142
69
18
115
6
159
15
62
156
26
107
34
149
101
89
104
23
111
81
4
65
129
143
131
110
36
44
41
22
106
85
114
40
50
126
76
11
13
37
144
118
31
116
70
54
164
152
124
9
150
28
151
71
163
42
125
86
139
80
10
141
108
38
29
92
147
14
52
58
30
49
55
91
59
73
127
45
8
117
63
64
123
35
135
46
83
5
78
32
94
82
47
93
128
119
158
74
17
72
121
138
51
90
137
109
130
79
153
98
77
43
61
48
39
12
57
25
56
67
146
100
99
96
140
87
113
68
60

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
6 0.06
8 0.65
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 hydrophobe
1 9 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000126FB00000094

>  <PUBCHEM_MMFF94_ENERGY>
13.4534

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272362105507752368
14128692 85 18264496242150983316
15310529 11 17024054664018803101
17834069 17 15983680351005486258
17834072 14 17983550151945073927
18185500 45 18261119555874114170
18342897 137 18341055094927477078
20211469 60 18195536887086108958
20871998 184 18341619204448228143
23552333 60 17697615633402610427
23552423 10 17972048199419273917
24536 1 17202228315712976969
75552 356 18411417310886609426

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.68
1.81
1.02
1.65
0.19
0.03
0.83
-0.42
-0.91
0.15
0.04
0.12
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.154

>  <PUBCHEM_SHAPE_VOLUME>
122.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
