12386
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.7820   -0.6916    0.5980 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    0.6380    0.6386 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.3446    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    0.3408    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    0.5507   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -0.5224   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    0.3982    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -0.4125    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -0.2589   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511    0.3024   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.8184    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -1.1527   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.7539    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    1.1934   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.0687   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.3187    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.9811   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -1.3365    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    1.1797    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    0.8789   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -1.2409    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585   -0.8335   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.3981   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -1.0110   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288   -0.7715    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7816   -0.3320   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    1.1021   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248    0.7565    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12386

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
220
251
337
216
287
305
221
289
67
59
182
243
66
163
9
140
277
307
338
155
212
86
224
39
176
252
232
201
341
336
365
282
178
157
150
13
188
135
24
217
223
80
382
239
248
359
241
384
71
335
82
108
397
181
214
162
215
377
209
387
133
145
77
228
380
185
5
386
242
283
267
343
398
107
323
349
327
294
137
138
302
169
393
171
203
278
309
206
322
218
230
324
369
276
12
303
363
345
204
40
79
234
11
374
102
320
104
311
62
192
249
326
348
236
285
300
383
291
286
123
371
318
73
351
354
295
8
175
261
49
381
37
118
213
38
111
275
373
27
362
184
328
117
256
161
173
196
7
90
44
274
187
240
395
197
32
87
284
219
270
170
202
258
109
272
2
306
389
400
83
22
308
70
391
360
280
6
304
189
339
142
19
292
43
183
313
153
95
316
131
319
112
180
399
33
29
247
207
235
385
47
376
314
84
194
96
63
390
396
172
126
238
177
164
259
76
165
366
312
279
331
265
36
392
146
260
350
244
127
268
148
262
394
10
141
28
50
211
20
51
193
254
147
344
4
199
296
245
93
195
30
310
225
367
208
91
321
325
113
253
115
132
210
378
355
179
17
190
375
315
101
334
301
53
110
16
74
68
97
55
388
346
233
340
227
156
57
191
358
130
263
264
250
226
116
229
69
370
166
45
89
288
26
64
61
357
222
298
119
200
99
160
88
293
92
342
25
237
3
128
271
379
65
246
257
58
152
121
105
290
78
151
52
159
231
136
158
299
255
23
333
134
317
205
273
100
356
353
122
329
14
143
269
98
368
332
72
106
125
372
46
41
60
42
168
139
174
364
198
186
129
48
94
31
154
330
167
361
35
103
15
81
281
18
266
297
144
120
21
149
124
114
34
352
54
56
75
347

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
7 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00003062000000DC

>  <PUBCHEM_MMFF94_ENERGY>
1.59

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 15574716893516424846
10354089 29 11169913888197813854
114248 4 18410855468718096417
12714333 28 17821445763763848653
12815109 37 17847061090461649956
13533116 47 15285907053821637312
14123238 8 18410573985151451136
14251718 22 18409166632138483711
15048467 5 17458340819641862309
15242439 84 18410011056678154315
15501527 16 13623532367785024065
15501527 24 18411136960874676225
17834072 33 18130785697990732949
17834072 8 18410856568229724244
17834076 25 17095522894117521867
18342897 14 12901545745302467047
187816 3 18410013238547908089
20605781 2 16226046695205586281
20645477 56 15068622699236520131
20645477 70 18262798454780963218
20719005 15 12679464183606423290
20767249 13 16415763024474201002
20767249 213 14706929548933767799
21119208 17 18411138047501402179
21130983 4 14996286907276575839
23402539 116 18343299275337031165
23402655 69 18260824882573581715
42 15 11095884877979199067
42788 4 18186238433203223941
449060 50 11818991894410436066

>  <PUBCHEM_SHAPE_MULTIPOLES>
213.49
15.1
0.86
0.8
0.02
0.01
-0.04
-0.21
4.84
0.01
-0.05
-0.01
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.682

>  <PUBCHEM_SHAPE_VOLUME>
147.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
