3025986
  -OEChem-09052306113D

 49 51  0     0  0  0  0  0  0999 V2000
    0.6724    1.9934   -1.3652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.8645   -0.4285 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.2332    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.3750    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -1.9358    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.3823   -0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.4413   -0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    2.0015    1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.7327   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -0.5223   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.5170    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -1.7868   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -0.7912    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    1.1442    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -2.5042    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -1.5764   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -4.0121    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.3100   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -2.4047    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.7827   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.6124   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.2187    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    1.5949    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    2.4304   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.3767    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    1.5637   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.6339   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.4606   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.3566    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    0.4875   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -1.7778    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -2.6592   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.9413    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -0.7508    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -2.7871    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    1.3073   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -4.6909    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -4.2345   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -4.2384    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -2.4336   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -3.0333   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.3031   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -3.1417    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -2.5695    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.4082    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -2.4060   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    1.7778    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    1.6772    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    2.6033    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 20  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 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
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  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
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3025986

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
154
350
348
318
461
220
255
80
430
248
276
336
208
50
344
338
346
466
213
231
140
268
9
400
428
285
111
431
366
122
455
395
151
15
189
227
284
246
204
294
374
460
435
224
93
340
233
302
298
355
149
449
329
419
436
101
271
332
30
469
57
297
195
153
13
291
479
357
313
354
107
316
364
388
218
303
324
418
225
222
253
309
272
180
299
328
181
352
41
398
370
5
121
69
360
250
194
269
266
432
85
367
463
488
420
486
119
447
337
36
315
459
376
385
301
423
251
362
356
440
4
132
410
234
293
443
35
161
192
162
116
219
203
408
483
169
148
319
457
170
259
308
453
256
380
475
206
375
124
444
193
405
394
477
135
368
214
381
446
296
39
300
404
424
345
472
19
341
45
334
217
275
244
152
60
146
6
117
349
267
290
167
91
199
439
335
172
200
413
190
342
120
392
178
277
365
314
401
389
87
326
100
391
97
416
445
489
320
387
98
262
411
38
257
96
184
384
29
198
448
129
478
159
158
358
125
378
422
458
131
434
371
288
67
8
82
468
273
238
55
331
441
22
191
390
279
182
372
174
252
317
103
83
157
347
280
417
187
44
480
118
40
278
485
247
237
183
393
196
312
274
281
456
81
46
265
113
282
339
377
437
168
160
133
51
399
61
240
70
210
54
163
66
235
330
321
386
202
451
123
421
42
286
383
359
254
361
90
139
363
207
104
114
48
412
471
126
396
108
409
465
406
261
138
450
150
263
283
438
373
147
464
229
141
127
177
115
71
105
307
106
292
68
137
415
14
249
304
94
197
426
425
144
323
95
145
128
327
109
462
78
79
433
37
452
92
306
110
209
481
484
142
188
130
205
295
21
215
134
31
221
136
179
482
403
369
64
491
211
201
228
351
467
102
232
343
474
223
86
112
20
429
156
490
353
72
402
34
476
287
454
258
165
89
322
73
264
47
62
173
382
397
260
442
52
470
305
473
333
270
325
427
186
155
216
3
25
23
164
241
379
487
243
239
143
88
99
75
17
175
63
230
414
311
26
28
310
226
76
2
176
245
242
58
59
10
185
77
18
11
33
212
16
32
236
12
27
171
166
53
24
7
74
407
289
49
84
65
56
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
12 0.27
13 0.27
14 0.57
15 0.18
16 -0.04
2 -0.29
20 0.44
21 0.08
22 0.3
23 0.41
24 0.1
25 0.08
3 -0.57
35 0.36
36 0.37
4 -0.28
46 0.15
49 0.15
5 -0.9
6 -0.49
7 -0.57
8 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 5 cation
1 5 donor
1 6 donor
4 15 17 18 19 hydrophobe
5 1 8 20 24 25 rings
5 4 7 16 21 22 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
002E2C4200000001

> <PUBCHEM_MMFF94_ENERGY>
30.1166

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18335429018883404778
11578080 2 17532357674406646061
12467345 10 18273497905045160781
12553582 1 18268981008330904135
12596599 1 17916317055978892926
12596602 18 17275108383330112361
12788726 201 17346334690991170193
13167823 11 18342740745274781069
13402501 40 18334859462716030602
13533116 47 18272367594803361297
13583140 156 17916850396497328385
14117953 113 17404859250736830349
14251757 17 18040439880183038907
14787075 74 18341611555501916148
15110567 62 18409732875952058450
15537594 2 18342462534372651047
16067690 210 15985115102100645499
17138139 8 17770487939591653772
17492 54 17968962845939420252
20028762 73 18343863304098046278
20645477 70 18260267477323310384
20764821 26 17899710238701837747
20775530 9 18049153372152051710
21033648 29 13398640415824897745
21197605 99 18122629619504729866
21421861 104 18200330822382003105
21623969 137 18262805184551130401
21673915 165 18341047509856885796
235170 7 17603574240696572093
239999 70 18342178860599330324
338550 245 18264208186978621836
3680242 22 18335132086081733634
3737641 26 18268717121060959582
4283 87 18341321266972622527
4340502 62 18270114759834473224
46194498 28 17676768785782385293
463206 1 18339363097109191403
484989 97 18190479305919368018
59682541 52 18193245574348742117
6433294 58 18409163277426491411

> <PUBCHEM_SHAPE_MULTIPOLES>
490.52
10.96
4.18
1.28
10.82
2.03
0.1
1.52
-0.62
-3.82
0.34
0.23
0.02
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.503

> <PUBCHEM_SHAPE_VOLUME>
286.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
