17525
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.6712   -1.4348   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.4765    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.4552   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    0.8668   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.3040   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.7116   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.6373   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.1564    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.3818    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.5592    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9387    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    2.8834   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -0.9002   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.1663    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    1.3310    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    1.5596   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    0.1098    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.3853   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.7039   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    0.2806   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -2.3866   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -2.0352   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -0.1277    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -1.2033    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    0.1993    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    0.4841    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    0.3471   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    1.5239   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.5713    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    3.7121    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    3.0513    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    2.9082   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17525

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
7 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 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>
0000447500000156

>  <PUBCHEM_MMFF94_ENERGY>
18.7818

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18267877266076569292
10980938 120 18342453768186222069
12251169 10 18336538352584116619
12932764 1 18040991817692918695
14026960 21 18410295847828787093
14123255 52 18197777915085236784
14123260 362 16988575597703215699
14344429 50 18335986380820201310
15775835 57 18270119148689260292
18186145 218 17774727442160131847
20339313 130 18128541457594022782
20539784 86 18040708152303771466
20606313 2 18341609274462662973
20621476 66 18049727614366382644
20671657 1 18342177773708853774
21524375 3 18122615322001310468
23380061 81 18130794438365153423
31174 14 18187358809639777277
449060 62 18411421751693149269
57483677 85 18410862083595616193
6333272 397 18413672405114433399
9882013 296 18337959003833931355

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.54
2.26
0.98
8.91
1.14
-0.21
2.62
-1.85
-2.71
0.12
0.08
-0.36
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.965

>  <PUBCHEM_SHAPE_VOLUME>
150.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
