8182
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.4831    1.7885    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    2.3269   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.6713    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.2789   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.1112    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    0.6605    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.0229    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -0.3784   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -0.5752   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -1.0510    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.6874   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -2.1223   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    1.4475    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    2.6133    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.7212   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    3.1723   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    1.0794   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.1606   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.4920   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.7656   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.2598    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    0.9217    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    1.4531    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.1613    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.8824    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -1.3507    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    0.1036   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -1.1463   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -0.2939   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    0.3004   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -0.2996    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -1.5080    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -1.9946   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -2.5643   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -1.3472   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -2.9061   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -2.5889    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -1.6938   -0.7810 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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8182

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
20
40
206
135
9
146
157
15
88
196
3
130
112
96
56
51
168
21
14
33
173
60
43
84
13
109
177
81
211
107
194
32
89
39
77
208
8
45
141
98
57
143
44
10
126
136
165
62
106
61
201
7
74
110
125
4
200
36
205
159
133
75
192
34
83
6
186
149
103
164
17
116
128
2
185
72
119
68
138
193
42
22
108
158
104
161
202
11
31
52
131
47
181
134
91
151
187
148
38
102
58
154
191
28
64
120
145
82
180
105
48
59
16
127
67
85
23
189
76
35
142
65
163
50
54
117
137
63
140
90
115
94
26
209
214
150
121
53
99
24
203
190
169
139
78
5
179
18
197
30
66
156
170
19
162
87
37
207
195
174
55
113
178
171
73
101
29
213
129
95
70
25
199
92
114
188
80
198
184
93
79
172
144
210
123
27
41
12
69
152
49
86
166
183
160
182
122
124
167
175
118
176
100
111
155
132
71
204
153
46
212
147

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 12 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001FF600000014

>  <PUBCHEM_MMFF94_ENERGY>
-2.4013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18412829118588161139
11543360 7 15285356223711627563
12006461 19 18339359768535813331
13533116 47 18125441071738987355
13911882 115 18267584787619843874
14123255 352 8790880774615481238
14123255 52 9295294941087585897
14178000 22 8646477514493466360
14251710 61 18413388739245258019
14251731 5 18410011061252774147
14251732 14 18341068349829503862
14251740 57 18124032592621895811
14251764 30 18343026579469412558
14251764 38 8501781762661032807
14252887 29 18270392910004811024
14576447 43 18040435469499707490
14957384 54 8718243708396608622
15061688 2 8286199444187177824
15501527 24 17749117690472195022
17041 49 13182440176122100282
1798214 55 9799699215965652035
18915474 69 18259990357696015494
193927 3 18409169947916624395
19766037 51 18113900480932882009
19782 4 9007057967549602803
19784866 34 8646501717071425271
20281475 54 18261387810862412097
20388580 30 18187087298939980661
20621476 21 17916599639500921502
20645477 70 17971179568612559351
20871998 22 18337947995416442317
20871999 31 17530678788833656213
21713013 43 18186796946445002876
23016692 55 18335709351277144815
23590187 135 18410851037018995082
23590187 49 9583520914924303387
328317 168 11458427950617332051
43658 37 8646498422673344369
4416823 128 18409165532526622633
4463277 69 18338223994631039101
5352402 22 17489594437292285998
548570 60 8286197249495903862
7062679 13 18339642244230101342
8217 86 18340778082949359822
94968 8 18187358887075724257

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
10.58
2.38
1.07
0.51
0.35
-0.04
-10.73
1.27
1
0.29
-0.62
0.01
0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.092

>  <PUBCHEM_SHAPE_VOLUME>
162.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
