90733
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
    6.2636   -0.9926    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -0.7214   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.3024   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -0.8517    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.0160   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -1.2009    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.3474   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789   -0.1413   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.2619    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    1.2219    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.5558    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.2424   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    0.0497   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -1.6742   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.0287   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2236   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.1271   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.6435    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    0.0643    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    1.8298   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433    0.9683    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -1.3359    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -2.1626   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    2.3021    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    1.4983   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199   -0.4879   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280   -0.0491   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -0.7126    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.1630    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612    1.8926    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.6882    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    1.1449    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    1.4686    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -1.1573   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900    0.0863   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    1.0000    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -0.7891    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  3  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90733

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
378
212
104
1
304
15
123
327
63
73
9
279
316
174
303
165
166
10
259
154
403
7
299
350
30
263
411
173
376
294
191
90
5
365
199
329
369
13
396
372
194
302
375
4
140
338
400
270
397
198
95
53
79
409
51
94
119
382
335
267
120
114
52
230
126
246
276
393
266
402
92
124
324
226
40
268
220
211
111
313
240
42
315
398
68
83
301
31
385
292
284
389
251
311
17
277
245
66
406
65
22
321
218
269
100
153
41
87
78
8
57
145
371
196
24
18
222
274
43
381
241
157
345
161
387
171
201
146
37
239
62
410
116
143
71
44
14
56
106
388
136
205
99
341
262
162
96
264
247
337
192
85
342
38
158
34
355
70
368
155
322
214
351
283
132
137
319
61
227
221
125
328
310
122
252
233
178
184
102
6
309
23
81
225
202
306
80
253
334
296
142
36
181
159
317
110
215
390
26
203
254
27
332
394
273
356
193
333
168
412
48
305
152
20
108
138
176
58
392
272
64
103
160
12
59
97
366
405
89
76
197
407
261
47
288
112
395
206
164
187
50
189
107
349
346
208
131
3
275
32
216
331
84
370
271
170
384
135
33
380
297
148
377
133
374
188
391
109
88
358
11
19
237
238
55
163
200
236
359
118
115
35
74
75
69
300
156
49
210
60
285
399
295
339
401
129
134
354
177
258
207
29
77
404
182
360
373
314
82
249
113
144
224
352
217
54
234
183
86
260
413
228
232
340
336
130
379
291
256
46
248
287
326
169
195
363
257
290
219
72
150
243
231
347
244
242
386
229
121
105
67
281
39
21
361
28
117
298
282
93
255
25
250
293
151
408
45
364
320
128
223
127
343
323
179
213
98
265
209
167
353
330
175
278
383
149
307
91
204
235
289
414
362
16
344
312
186
280
139
286
367
325
172
318
357
180
147
141
348
190
101
308
185

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.29
12 -0.29
13 0.42
33 0.15
34 0.15
37 0.4
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001626D000000D4

>  <PUBCHEM_MMFF94_ENERGY>
3.3407

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 16988837280858754929
11128504 68 14923947872869829270
11287383 113 11674881099595636740
114248 4 12107785211456187756
12119455 92 15913330191267551213
124424 183 16200153222368157675
12714333 28 9871756784333944395
13675066 3 18202001083639088369
1420 363 14201117903409333784
14251718 22 8790882982086006124
14251731 8 18187643596352888181
14251732 17 18060143098730918053
14251752 14 17531518789694272084
14251764 18 18411705404824570129
15501527 24 11674878913509991635
15527383 91 17846214488489741760
15531645 54 18343865507088798893
17834072 8 18335697243980530653
17834076 25 17603586331024059619
19489759 90 17561365076354736297
20621476 66 18270972237328421609
20765182 40 17560520569425165633
20767249 213 11095880480175410842
20871999 31 15719377443839326231
23035841 295 17385722491521295962
23218964 4 18413388726502813381
23272321 79 9943801192468819891
23402539 116 13758359960109299067
23532345 12 18340772632456610277
23557571 272 16370719297359844006
23590187 130 18408887321836067277
23590187 156 10447926161396919765
265663 24 13398636047774338861
328317 168 9511464428718802076
351380 180 13183025120038743170
42 15 18202004356119305293
42788 4 18411138051801650656
4325135 7 8358253740059351521
4463277 17 18410576206172113956
5207 217 8142079857938171353
59345606 84 7853572405420742993
7062679 117 8502365629706182697

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
14.74
1.26
0.85
8.85
0.17
-0.07
-2.54
1.96
-0.78
0.09
-0.28
-0.08
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.254

>  <PUBCHEM_SHAPE_VOLUME>
168

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
