62182
 OpenBabel05082101303D

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.0727    0.3779    1.4276 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.9012    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    0.7613   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.2916    0.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220   -1.7259   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    0.6958    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.2188    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424    0.7387    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -2.3734   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    1.6083   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -2.5278   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.2657    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691    1.1359   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.2155   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -0.8402    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.4902   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.5700   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    0.3457   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.3685    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -1.7580   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    0.3899   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    1.7056    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    1.1209    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.2795    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -3.3680   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -1.7985   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    1.5627    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    2.6555   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -3.3126   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -2.8636    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.6487   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    1.3808   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202    1.6383   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    0.0570   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -1.7778    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.9921   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    3.0186   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.5443   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    3.2243    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  6  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  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 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62182

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
12 0.05
14 -0.04
15 -0.15
16 -0.01
17 0.18
2 -0.57
3 -0.28
35 0.15
36 0.15
4 0.29
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
4 1 4 5 9 hydrophobe
5 3 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000F2E6000000A7

>  <PUBCHEM_MMFF94_ENERGY>
20.8227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17915446410442822304
11796584 16 12679458660658789253
12119455 92 18409164372927592311
12555020 224 17845946134453666718
12596602 18 12973901285918100117
13103583 49 10954032403888687781
13583140 156 17967823742786099627
13836976 161 18271241634186370703
14115302 16 18131636694727087216
14252887 29 11819277715567340512
15099037 51 18412546479194914564
16752209 62 17988349494177818182
17834072 32 18410295817611048165
18186145 218 17418086633549057057
19868273 293 18271807960015884538
20602899 9 17489588978631731447
20645476 183 18411983589265956114
20871999 31 18199749309484566998
21033648 29 16515677832503464477
21069387 34 15697732423754394420
21524375 3 18410292467562723401
22218785 32 18202278087459943767
22907989 373 17843969384366345917
231179 274 17967533432750450289
23227448 37 17895478128262328957
23402539 116 18059857233859910797
23402655 69 18335987545078241140
23558518 356 18119803866289672682
23559900 14 18188773834092609458
3060560 45 18339925918229463574
33382 64 12679172843459365693
4325135 7 18334295367140269877
474 4 18338239246070768473
4990 188 16200143279671945561
559249 180 18342174462743392086
58051976 100 18410295843212053406
633830 44 17603587473717423538
7164475 11 18055062422369739255
74978 22 17917433189378011720
7832392 63 18335984285029407876
81539 233 18336826373418216003

>  <PUBCHEM_SHAPE_MULTIPOLES>
341.96
9.54
2.44
1.33
3.45
0.8
0.15
-5.24
-2.51
0.49
-1.08
0.61
0.04
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
663.869

>  <PUBCHEM_SHAPE_VOLUME>
209.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
