23716
 OpenBabel05082101303D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.0369   -1.5749    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    0.9800   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    1.4608   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    2.0058   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.4077   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    1.4862    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    0.0447    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    0.1785    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.9788    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -0.3757    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -2.2786   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -1.3557   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    0.0545   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.7365    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    1.7417   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    2.3681   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    2.9392    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.2419   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.7996   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.4721   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    2.2460    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    1.3297    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -0.3733    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.9456    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.3733   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.6056    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1846    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.5720    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.3498    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.6151    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -2.1673   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.6519    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -3.0445    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.4289   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -2.1884   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -1.3712   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23716

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
10 0.28
12 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 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>
00005CA400000097

>  <PUBCHEM_MMFF94_ENERGY>
10.582

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11159736 12 18410854360621919203
12006461 19 18337675205153183024
122479 349 10303810986190479396
12410352 35 18271803562001282055
13887833 79 15285350687419992970
14123260 362 11314306131438889191
1420 369 18412266137852472487
14251710 61 18337113371748970202
177051 138 18408887317546166728
18186145 218 15719395066037815853
193927 3 18260841383727306258
20281475 54 18411144627397081065
20621476 21 17699858315771717694
20621476 51 18130499812425890879
20621476 78 18340752811209082303
20645477 70 17895198851976480088
20671657 53 17894632569060164221
20767249 142 18408604781354078243
21673915 165 18341890771336599378
22485316 2 18411983585081700097
22620623 9 16879345598278057940
22646028 28 18334860498024532520
22959321 94 18059575831760085247
23402655 69 8070018983299570970
23403322 49 18408321094890897847
23500284 214 11383824983061372828
23503958 8 18200313195840975728
3086196 2 18131071511127402161
76465 3 18341890822675181749

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
10.23
2.26
0.98
0.46
0.36
-0.1
8.1
0.19
-0.17
-0.22
0.31
0.04
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.327

>  <PUBCHEM_SHAPE_VOLUME>
157.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
