5365049
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.3462    1.2969   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -0.1032    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.6779   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.6038    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.3659   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -0.4799    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -0.5946   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.7884   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.1412    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -1.0058    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -2.1136   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    2.0388   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.4215   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    2.5869    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    0.8943    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.1948   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    0.5331    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -1.0908    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -1.5185   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.3109   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -0.9461   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.2772    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -0.2568    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -1.9003    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.9759   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -2.7171   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -2.6825    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365049

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
16 0.15
19 0.15
2 -0.57
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0051DD3900000150

>  <PUBCHEM_MMFF94_ENERGY>
16.7116

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
15775835 57 16558482953753675131
17990270 104 18408604781348478701
19766037 51 18193021281638220694
20201158 50 18335413565189841735
20711978 78 18340772653593615733
20711983 138 18264217928170203243
20711985 344 18042687195824299261
21061003 4 18201710773820074752
21922407 69 14979085065008266940
22713034 7 18196933494555086671
230 275 13110423220827181019
2748010 2 18127682734664631868
576247 118 18116742701268531139
66348 1 17838893733401869574
81228 2 18192983829655742285

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.94
1.89
1.4
0.49
0.03
-0.32
-1.4
-0.71
-0.34
0.17
0.29
-0.25
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.099

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
