5352845
 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  0  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>
5352845

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
404
212
101
1
387
172
236
315
110
274
8
98
443
292
160
226
9
416
13
415
276
4
420
277
153
84
132
185
262
65
317
330
435
6
22
403
171
406
11
296
348
26
380
45
89
319
414
195
124
350
108
131
430
58
324
158
396
340
394
38
409
279
113
189
282
71
200
247
399
194
411
307
351
401
33
36
366
44
123
62
346
162
27
37
280
135
428
52
258
100
425
102
70
63
173
59
237
265
410
60
423
79
139
234
201
147
87
219
263
117
434
190
199
438
69
7
426
155
446
20
285
214
104
249
12
122
342
34
99
314
343
15
128
202
73
50
227
221
151
241
447
96
246
358
39
412
255
376
140
31
437
362
365
40
215
121
61
144
183
205
287
174
368
360
250
167
417
21
222
197
275
266
391
126
106
120
216
83
322
177
230
5
130
209
442
149
229
392
142
304
239
311
335
444
298
267
30
302
48
51
257
29
393
184
424
90
320
232
67
86
441
148
273
17
80
375
294
18
145
373
3
301
439
259
181
138
85
256
49
316
23
370
152
345
75
272
223
349
288
16
191
166
28
32
418
76
74
308
353
170
268
225
331
436
334
159
400
82
210
178
395
284
344
306
57
384
95
10
354
163
78
238
154
361
341
196
72
107
25
261
119
150
46
118
432
386
156
161
103
66
207
217
42
407
169
325
328
290
208
81
402
364
77
43
248
125
337
137
303
245
427
157
305
286
111
176
192
91
252
97
105
251
68
164
379
240
295
244
47
204
253
347
56
385
109
356
203
228
233
270
93
220
421
359
116
299
114
271
309
94
313
165
179
235
115
260
193
405
431
188
408
297
312
213
143
206
440
310
397
383
269
19
112
321
254
218
369
224
64
24
231
187
291
41
175
419
283
339
53
186
388
54
377
289
390
198
336
332
374
323
35
278
445
211
338
129
243
378
355
242
92
433
318
180
182
300
429
88
413
55
389
382
168
329
381
281
422
352
127
367
293
141
333
357
372
14
363
264
133
136
371
326
146
134
327
398

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AD8D000000D4

>  <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

$$$$
