22731902
  -OEChem-06282409283D

 41 40  0     0  0  0  0  0  0999 V2000
    0.0874   -2.7202   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -1.5816    0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.9330   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.1021   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.5721    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.9916    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    4.6004   -0.4434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -3.4533    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.9610    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -3.1264    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -1.0598    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -2.3114   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    0.4086    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -0.1196   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    2.4911    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.3389   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    3.1689   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    1.5924    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -4.5215    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -3.2927    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -3.5337    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -3.0816   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -4.1929   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -2.9475    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -1.6091    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -1.1684   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -2.4754   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -2.6120   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    0.8261    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    0.5203    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.4076   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.2676   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    2.9145   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    2.6363    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.9934   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    1.5958   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    2.7320   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    2.9845   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    5.0121   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    5.0420   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    2.7323    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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
M  END
> <PUBCHEM_COMPOUND_CID>
22731902

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.06
17 0.27
18 0.66
2 -0.56
3 -0.56
39 0.36
4 -0.56
40 0.36
41 0.5
5 -0.65
6 -0.57
7 -0.99
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
015ADC7E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.5482

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338233898572994055
12038231 1 18338241564930978613
13122387 1 17473267569882268941
13422730 73 16815695870815898493
14466204 15 18047751499359377930
14940714 1 8987199662392096517
15322687 12 17544471960314834409
20398071 114 18120654634870526997
20621476 82 17838043063699831778
3524813 1 17771349956829337690
58250162 1 17400941080816622636

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
7.24
6.04
0.99
0.28
1.43
0.09
2.31
0.54
-2.48
-0.11
0.9
0.39
1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.393

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
