72547804
-OEChem-09042102403D
87 91 0 1 0 0 0 0 0999 V2000
-3.4973 1.3312 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1639 0.0184 0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 -2.5706 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 1.3889 -3.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 2.8805 -1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0447 -1.2293 5.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4969 2.7438 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 -3.3715 -2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7247 -0.7920 2.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5499 -0.7988 -0.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9228 -1.4054 -0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3121 -0.8420 -2.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0320 -2.8570 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -3.0274 -2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 -2.1069 -2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -1.3495 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 -0.5991 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 0.6357 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -4.2866 -2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 1.2085 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 -0.6403 1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -1.4855 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -2.0182 2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 0.5119 -3.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 -1.2608 -2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 2.3098 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6123 -0.5998 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -1.9779 3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 0.7364 -3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 0.6275 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -0.1500 -2.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 -1.2686 4.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 2.8304 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 1.1478 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 2.2494 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -2.1718 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 4.0121 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -1.6322 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 5.2881 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 6.4117 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 -2.4413 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 6.5032 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 7.6528 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6456 -2.0100 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5220 -0.8310 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 -2.7801 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5566 -0.4219 2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8385 -2.3710 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 -1.1919 2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -1.3590 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 -0.8339 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 -0.0405 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 -3.1753 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4451 -3.5474 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 -2.2648 -3.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1070 -4.3321 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -4.3540 -3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 -5.1627 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -2.5751 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4734 -0.0471 3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0210 -2.5000 4.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 1.5982 -4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 -0.2251 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 0.0377 -3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8723 0.4524 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -3.0841 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 2.1000 -4.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 0.6858 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 3.8289 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 4.0957 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 2.4293 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 -0.6953 5.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -0.5733 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 5.2938 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 2.2099 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 -3.4940 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3782 6.1679 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 7.5416 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 5.9342 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 8.5020 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 7.8927 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 7.5280 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6313 -0.2104 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 -3.7011 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4532 0.4952 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7359 -2.9794 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4468 -1.4418 2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 1 0 0 0 0
2 65 1 0 0 0 0
3 22 1 0 0 0 0
3 66 1 0 0 0 0
4 24 1 0 0 0 0
4 67 1 0 0 0 0
5 26 1 0 0 0 0
5 71 1 0 0 0 0
6 32 1 0 0 0 0
6 72 1 0 0 0 0
7 35 1 0 0 0 0
7 75 1 0 0 0 0
8 36 2 0 0 0 0
9 49 1 0 0 0 0
9 87 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 50 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 51 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 52 1 0 0 0 0
13 14 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 55 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
17 24 2 0 0 0 0
18 20 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 26 2 0 0 0 0
20 30 1 0 0 0 0
21 27 1 0 0 0 0
22 25 2 0 0 0 0
23 28 2 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
25 31 1 0 0 0 0
25 36 1 0 0 0 0
26 33 1 0 0 0 0
27 32 2 0 0 0 0
27 60 1 0 0 0 0
28 32 1 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
29 62 1 0 0 0 0
30 34 2 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
33 35 2 0 0 0 0
33 37 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 41 2 0 0 0 0
38 73 1 0 0 0 0
39 40 2 0 0 0 0
39 74 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
41 44 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
45 47 1 0 0 0 0
45 83 1 0 0 0 0
46 48 2 0 0 0 0
46 84 1 0 0 0 0
47 49 2 0 0 0 0
47 85 1 0 0 0 0
48 49 1 0 0 0 0
48 86 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
72547804
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
343
202
115
353
190
96
212
292
54
138
111
24
213
244
348
41
370
384
419
434
330
428
42
61
335
19
481
235
345
72
146
364
124
363
282
257
412
166
94
420
304
144
455
352
106
191
382
366
245
302
394
280
125
314
120
471
443
369
459
134
298
357
296
126
294
177
449
440
354
462
48
216
140
228
197
229
322
114
260
332
163
464
227
186
433
86
13
112
232
128
411
127
379
25
29
480
470
338
164
77
430
255
300
376
313
310
151
170
317
306
71
99
175
413
303
387
194
329
418
378
129
404
88
281
453
92
438
391
454
252
339
57
184
108
162
38
109
429
103
439
265
362
336
324
233
286
251
482
118
395
7
78
442
46
365
457
259
421
51
224
287
185
95
159
160
325
346
367
10
316
167
437
403
375
5
425
477
238
256
133
361
135
226
97
141
215
272
469
91
426
240
359
145
180
214
90
116
258
122
69
75
383
400
351
334
326
189
360
28
156
195
181
290
396
358
223
219
152
21
347
241
254
267
218
446
465
380
246
45
63
59
150
239
441
30
85
80
55
283
73
474
374
278
56
264
119
271
341
31
176
44
105
381
297
263
123
488
410
270
172
231
276
432
230
143
444
284
237
14
196
333
234
253
182
206
407
478
416
139
82
11
350
208
389
328
50
148
201
173
342
355
242
321
250
424
58
87
398
147
3
93
154
397
491
136
130
402
393
65
371
100
475
131
356
222
62
331
2
337
15
301
483
102
179
20
269
487
74
392
288
149
193
456
435
26
275
450
319
273
399
101
117
431
17
67
327
225
308
37
436
27
476
217
60
388
473
43
285
349
291
323
243
168
262
484
187
204
249
261
221
169
33
211
199
157
406
142
417
295
479
309
192
385
315
23
452
47
205
198
107
236
220
368
405
9
408
305
293
320
472
34
485
64
372
247
299
121
386
423
35
312
174
445
153
98
171
461
468
188
447
463
83
274
53
414
113
268
110
489
207
203
84
104
52
311
415
70
377
467
289
165
266
460
132
22
279
277
373
6
161
178
68
79
155
66
466
12
401
209
210
89
81
390
486
318
448
8
137
409
49
344
76
36
307
32
39
183
427
18
458
422
16
200
490
158
451
4
248
340
40
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
71
1 -0.57
10 0.06
11 0.14
12 0.28
13 0.14
14 -0.28
15 -0.29
16 -0.14
17 -0.14
18 0.42
19 0.14
2 -0.53
20 0.09
21 0.08
22 0.08
23 -0.15
24 0.08
25 0.09
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.53
30 -0.15
31 -0.15
32 0.08
33 -0.14
34 -0.15
35 0.08
36 0.47
37 0.28
38 -0.14
39 -0.29
4 -0.53
40 -0.28
41 -0.18
42 0.14
43 0.14
44 0.03
45 -0.15
46 -0.15
47 -0.15
48 -0.15
49 0.08
5 -0.53
55 0.15
59 0.15
6 -0.53
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.45
66 0.45
67 0.45
68 0.15
7 -0.53
71 0.45
72 0.45
73 0.15
74 0.15
75 0.45
76 0.15
8 -0.57
83 0.15
84 0.15
85 0.15
86 0.15
87 0.45
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
1 9 donor
3 40 42 43 hydrophobe
6 10 11 12 13 14 15 rings
6 16 21 23 27 28 32 rings
6 17 22 24 25 29 31 rings
6 20 26 30 33 34 35 rings
6 44 45 46 47 48 49 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
49
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
994
> <PUBCHEM_CONFORMER_ID>
0452FDDC00000001
> <PUBCHEM_MMFF94_ENERGY>
145.8235
> <PUBCHEM_FEATURE_SELFOVERLAP>
76.135
> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18050009088846746929
10305334 12 17846775221897958967
11607047 403 17109038365967301970
12422481 6 17775571927114369058
14705955 166 18118678816765248848
15684970 41 18262241126443763410
19315092 285 17169297960000028102
22223350 30 17534930759075718883
392239 28 18272365374094753566
469060 322 18271799129969669766
> <PUBCHEM_SHAPE_MULTIPOLES>
955.57
14.81
7.71
4.7
27.55
21.49
2.38
-19.66
18.49
1.92
-2.39
-5.12
-3.22
-0.62
> <PUBCHEM_SHAPE_SELFOVERLAP>
2091.74
> <PUBCHEM_SHAPE_VOLUME>
513
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$