6436881
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.6396    0.4395    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.7698   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -0.7501   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.3319    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.3620   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.8921   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -1.4976   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    1.8219    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.0345   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.7657    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -2.5229   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -1.3792    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.2639    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    1.2590   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    1.0284   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -1.0864   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.0064    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    1.8268    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    1.5386   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.1177   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -1.8559   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    2.1148    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    2.6946    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    1.0452    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.0851   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.6801   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.5069   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -3.5684    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.1147    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -0.6443    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.9966    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -2.2666    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.4921   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  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  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436881

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
417
433
88
463
315
181
17
215
35
407
466
228
479
408
304
184
142
416
435
141
195
125
328
398
99
468
110
117
443
371
79
306
337
168
475
476
243
260
83
40
204
473
212
284
480
223
269
356
339
235
419
198
146
301
114
82
410
456
173
329
298
471
164
288
73
360
299
81
483
382
279
385
47
170
134
478
253
188
275
448
237
272
377
100
390
55
5
427
246
51
63
442
349
133
29
208
137
71
412
292
120
273
365
221
139
153
300
392
286
116
368
404
97
156
342
239
54
348
41
256
202
402
18
123
287
455
77
314
379
236
459
334
28
307
57
282
258
229
394
232
244
295
50
449
415
399
101
158
67
190
154
344
357
6
105
470
78
430
231
422
75
438
313
482
25
171
276
210
440
401
414
201
176
437
333
322
149
119
90
24
62
46
396
302
424
218
309
338
303
406
23
359
305
94
15
251
19
112
451
372
403
13
216
330
467
32
140
464
423
39
45
369
194
245
472
255
341
136
219
56
261
69
444
143
391
367
323
469
183
447
33
37
378
252
129
167
43
96
84
52
80
347
241
85
115
353
267
316
191
326
265
285
27
283
409
16
103
325
310
48
234
418
66
108
121
477
217
319
461
53
248
318
268
72
388
91
320
174
343
126
465
249
12
312
436
68
327
70
352
49
340
308
420
64
61
425
187
363
345
250
271
370
38
118
205
65
397
431
89
200
291
182
336
11
109
376
189
177
102
280
373
293
36
30
98
21
166
457
445
122
180
225
157
22
86
58
474
324
432
111
9
132
14
95
429
160
144
10
441
346
450
44
278
1
162
127
413
384
242
199
233
8
59
351
196
131
281
192
331
358
381
290
362
222
421
366
350
317
257
107
26
434
178
74
439
274
395
220
458
462
387
60
155
405
259
34
294
2
211
151
355
481
147
165
454
104
172
386
296
226
206
332
214
113
193
224
128
361
92
93
460
185
227
7
240
452
254
400
428
297
4
374
209
31
270
145
169
76
20
289
138
247
186
383
375
87
179
321
130
354
161
148
152
364
197
446
262
150
277
230
389
135
207
264
335
393
163
263
213
159
266
426
453
311
203
124
411
238
175
106
42
380

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
11 0.14
12 0.14
13 0.45
18 0.15
2 0.14
21 0.15
3 0.14
33 0.06
4 -0.28
5 -0.29
6 0.14
7 -0.29
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 10 11 12 hydrophobe
4 2 3 4 7 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>
2

>  <PUBCHEM_CONFORMER_ID>
00623811000001B1

>  <PUBCHEM_MMFF94_ENERGY>
27.8824

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17325490999395601823
12423570 1 11603391845953861317
12491281 212 18200880560725364834
14251711 518 17469881082600670211
14251745 187 18339933602216412030
14817 1 10629828750926504835
15775835 57 18128262194340651800
15881359 60 18187938299638745753
16945 1 18338227271427367895
20645476 183 17604997090225902022
23419403 2 14807867912035589631
241688 4 17829605059249499894
2748010 2 17397259439255877636
276578 36 17983885309734043193
528862 383 18048048376035356233

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.58
2.48
1.45
1.56
1.14
-0.37
-1.2
0.11
-0.23
-0.29
-0.18
-0.18
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.052

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
