5363141
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -0.5524    1.8426   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.2801    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.6127    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.8455    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -0.7076   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.5513    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -2.1499   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.9023    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    1.6231    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.8038   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.0451    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -0.3872   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -2.3860    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.2500    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -1.0291    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    0.8640    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    1.3944    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.2978   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.1286   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    2.5763    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    1.6246   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -2.1948   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -2.7460   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.6094   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.2014    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    2.6046    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    1.2060   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -1.2161    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -0.4026    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.9024   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -3.0774   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194   -2.2700    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -2.8461    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363141

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
354
257
444
27
66
392
324
421
328
50
32
70
394
29
437
4
126
68
353
460
347
39
403
101
379
139
219
295
441
7
225
19
285
387
17
72
326
296
274
445
293
81
96
417
307
226
53
434
129
420
211
160
124
30
358
464
71
383
77
24
316
14
294
8
325
85
15
174
152
275
455
86
290
385
82
461
41
413
166
255
121
430
359
18
47
408
465
337
331
164
363
208
119
58
411
261
432
88
25
31
320
107
9
451
116
187
141
340
287
200
440
400
75
34
352
278
241
2
154
364
98
137
454
309
365
20
439
94
212
349
192
248
203
239
46
157
409
230
52
467
424
114
362
418
283
12
378
291
23
55
333
179
26
286
130
423
36
111
395
231
438
244
457
117
145
396
6
84
202
186
369
76
343
108
289
412
453
216
13
191
306
386
143
450
153
22
93
401
180
416
380
314
371
224
193
43
112
405
357
182
315
330
133
150
426
297
449
288
250
196
151
414
397
355
168
245
431
178
87
390
301
44
171
74
205
3
62
433
345
131
258
149
466
319
373
33
57
188
42
384
83
284
21
393
238
135
267
103
442
59
273
136
110
195
292
132
184
382
215
11
305
118
5
259
332
201
235
175
221
407
45
370
427
233
452
281
335
102
79
406
183
336
456
48
218
249
422
443
67
360
356
234
204
266
389
28
263
197
317
388
54
69
51
391
282
172
346
229
165
232
109
302
299
308
181
322
95
16
209
35
419
163
169
342
242
162
448
228
279
38
78
56
105
447
298
40
398
156
80
167
170
463
246
404
269
148
303
10
381
399
144
260
300
435
338
236
277
113
198
158
138
446
402
217
425
375
90
351
415
207
374
458
63
210
429
462
123
125
147
243
155
189
237
120
339
265
177
251
367
104
61
89
142
254
173
276
361
91
199
304
372
213
97
268
227
159
64
280
252
377
185
115
247
312
146
190
410
271
65
459
140
313
327
222
262
127
436
311
329
92
348
272
73
310
60
223
428
323
37
176
264
49
344
99
256
240
318
350
341
368
366
376
161
134
206
122
100
220
106
128
270
194
334
253
321
214

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 0.14
12 -0.29
2 -0.57
27 0.15
30 0.15
6 0.06
8 0.66
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 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>
0051D5C500000101

>  <PUBCHEM_MMFF94_ENERGY>
11.4457

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17967803951824537215
11543360 7 13984658196158380259
117890 22 18272093802811149415
12006461 19 18342459210057193234
12032990 46 18410575101848229345
12932764 1 17240756246796100645
13296908 3 18408879659302927873
13911882 115 18269279122332991410
14251705 54 18337954600986264931
14251710 61 18411705391217215583
14252887 29 18341611576744274048
17834074 16 18413387618459422742
18342897 55 13984664732903458360
18915474 69 18187373116555693974
19107657 162 18411130359583840835
19766037 51 18114476650811691939
20281475 54 18411708664235281824
20645477 70 18200013123318315149
20767249 271 10015587202839765259
20871998 22 18338240491489717933
20871999 31 18040439875508249958
21354914 83 18409731737796319910
221490 88 18412546505265366182
23557571 272 18263346024387984316
23590187 39 18341898476175352686
27216 239 10519695696732331799
58051976 378 17606401209561395220
7987 15 18270420320307148574
8809292 202 18337390444183638403

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.04
2.38
1.05
0.43
0.72
0
5.8
0.41
-0.46
0.06
0.22
0.16
1.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.21

>  <PUBCHEM_SHAPE_VOLUME>
161.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
