102895
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
    4.0359    0.0625   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.6817    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.6615    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.0274    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    1.2033    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.6026    0.5772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9234    1.7983   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.7945   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -1.6906   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -0.4014   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -0.0013    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.5063   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -2.8177    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -1.2218    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -0.1024   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    1.4713   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.7945    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -0.7303    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    0.4106    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.9842    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -1.0248    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    2.6386   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.2252    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.4363   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    1.3423   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.2790   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -2.1465   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -1.0315   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.0185   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    0.5578    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    0.6520   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -3.6355   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -2.4864    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -3.2189    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -0.9152    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -1.7952   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -1.8811    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.7894   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  1  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102895

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
38 0.5
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 1 2 12 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000191EF0000006F

>  <PUBCHEM_MMFF94_ENERGY>
9.2715

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 8574434253140985819
124424 183 10087642623713821245
12553582 1 18200861951032900357
12596602 18 17131279085974604515
12616999 72 18334014986430913710
128620 24 17967810557072944029
12932764 1 17346015806474484881
13922767 16 9223230753995251243
14251764 38 8430322337915118927
14252887 29 17060335219235769096
15375462 189 17988916778169244763
15531645 54 10447665594500639945
17834074 16 18411980243886969323
19107657 47 9295289460751507813
20231682 184 17240770592455848334
20281407 28 18201427078656287321
20281475 54 18272360963188856651
20645477 70 18129366125795594527
20871999 31 17749097895189525885
21079973 296 17749955578298435929
212847 35 10952053372572599251
21618674 54 18264485096526461181
21618674 57 12895078405186523847
221490 88 18266742389698536394
22169311 14 11743829274919045325
22485316 2 18411696587261979677
23402539 116 15647041677707285389
23557571 272 17386000629303234085
23598294 1 16916510225036468337
25610 137 18412261735811642009
2871803 45 18411980243538874815
3060560 45 18409446990692671148
328317 168 15140963975964620917
3323516 105 18413108363875140163
351380 180 9223236234932904531
53428517 58 17603586339455927037
58051976 100 18196091028109098549
58051976 378 18410568487651347654
83771 10 18343579651324535217
9971528 1 11097846385459279112

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.96
2.15
1.05
7.34
1.12
-0.05
1.61
-0.72
-0.72
0.06
-0.05
-0.09
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.417

>  <PUBCHEM_SHAPE_VOLUME>
174.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
