16315
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.5771    1.5733   -0.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    1.5731    0.4211 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.3261   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.3892   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    0.3894    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.4788    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -0.4784   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -1.6470    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -1.6469   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.2010   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    0.9384   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -0.2009    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    0.9389    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.1174    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -0.1168   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398   -2.2210    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -2.0694   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -2.2207   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -2.0694    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16315

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
213
271
1
8
281
142
33
236
57
247
14
59
101
51
97
118
99
39
83
210
253
279
76
165
71
172
25
204
205
22
246
19
60
268
201
194
254
49
112
81
122
198
214
89
280
234
197
272
152
85
155
36
144
47
84
128
15
82
105
229
80
208
196
167
249
206
66
227
120
131
180
190
184
96
274
27
125
183
56
238
276
41
4
154
255
42
37
63
94
2
261
90
252
230
262
106
91
148
218
157
61
266
217
30
237
140
138
171
75
141
228
135
267
182
146
191
244
257
28
134
220
164
212
263
195
73
221
225
117
34
258
129
46
273
241
168
265
13
231
250
119
38
103
163
178
52
68
226
173
69
100
187
54
16
242
123
107
243
260
23
199
114
186
77
175
270
179
188
70
137
219
275
95
26
145
232
20
6
92
176
116
127
202
240
149
284
162
278
177
211
181
72
62
286
285
170
121
287
64
7
55
239
40
32
169
248
104
132
151
160
166
21
108
9
87
222
216
24
159
282
233
130
139
17
200
44
12
147
86
150
111
256
215
31
136
113
277
115
65
35
10
193
11
67
143
185
264
207
283
203
93
158
79
18
251
29
209
174
110
58
235
53
259
50
133
98
192
153
88
48
78
102
5
161
124
109
189
74
43
45
223
156
126
224
269
245

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
4 0.37
5 0.37
6 -0.29
7 -0.29
8 -0.3
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 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>
00003FBB0000010F

>  <PUBCHEM_MMFF94_ENERGY>
11.192

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16702306766984942129
12932764 1 18410583885051562116
14144814 61 18412266129256912395
14251717 144 18259981587278013778
177051 138 18202002135552661070
18342897 69 18343303652051481241
23552423 10 18265336294730905749
23598291 2 18339942483581195061
3248919 1 17417818326689231629
58051976 100 18334862684379534397
58999712 31 18411699889464219295
58999712 38 18187083979183286346

>  <PUBCHEM_SHAPE_MULTIPOLES>
196.76
6.42
1.91
0.93
0
0.14
0
1.89
0
0
0
0
0.04
-1.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
320.946

>  <PUBCHEM_SHAPE_VOLUME>
137.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
