5281045
-OEChem-12292200173D
52 53 0 1 0 0 0 0 0999 V2000
-0.1984 -0.6855 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -0.4241 -1.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 2.5313 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 0.5221 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 -0.0821 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5437 -0.6930 0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6153 0.3422 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 1.8433 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0474 -0.8179 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -0.5825 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2987 -0.3237 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 -0.5975 -0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4809 -1.2256 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 1.1352 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 0.7951 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 -0.7257 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9255 0.3857 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 1.3792 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -2.0299 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 0.7020 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2811 1.1674 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2357 0.3504 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2439 -1.0740 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1935 -1.8924 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 0.4490 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -1.6345 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 1.0438 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 -0.6695 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 0.5367 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0914 2.6575 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 1.9209 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 2.0211 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -1.8967 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -1.3765 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -0.9404 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1784 -1.1499 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 -2.2770 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3012 1.2897 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1270 1.4977 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7451 1.7590 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 0.7426 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 1.4373 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 -2.3144 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -2.8157 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 -2.0007 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 1.5228 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -0.1164 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 2.2284 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0441 0.7731 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 -1.5326 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1484 -2.9569 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0280 -1.5276 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 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
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281045
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
212
295
168
440
464
276
476
368
396
196
286
267
234
82
358
110
318
454
435
217
285
381
395
474
299
338
422
441
138
244
468
472
390
406
214
399
204
490
147
475
357
248
471
261
388
205
301
190
170
401
298
371
66
252
92
156
303
389
458
453
423
45
166
415
445
460
235
250
459
272
361
408
346
207
73
321
149
157
443
462
386
199
169
218
271
363
139
410
333
442
11
294
254
201
242
162
129
283
263
417
377
193
288
372
155
376
411
150
268
233
275
224
439
356
452
236
247
9
343
473
229
331
485
304
132
255
70
96
351
483
487
228
463
181
313
253
291
5
279
278
431
189
100
424
405
428
479
342
420
135
53
397
198
336
71
38
158
354
425
437
347
429
238
465
407
450
98
392
387
325
142
143
114
172
137
133
470
305
373
46
382
95
164
107
461
362
402
282
446
232
93
270
467
469
240
355
215
334
52
317
180
302
315
419
316
84
175
128
478
380
309
203
105
123
227
426
131
329
58
436
101
33
22
108
202
359
179
171
194
447
79
136
370
126
78
353
391
367
349
140
365
258
213
91
292
34
448
106
364
160
74
76
430
409
350
251
322
269
231
209
67
457
340
188
104
127
296
352
39
324
94
297
489
165
83
163
191
220
41
326
344
113
4
210
310
449
444
366
103
348
455
112
287
119
375
404
48
109
49
466
341
328
249
20
332
256
116
379
257
456
144
89
178
81
414
130
290
68
330
184
320
308
50
266
148
323
223
226
384
146
25
211
182
486
90
219
62
77
273
32
393
26
153
477
115
167
245
216
488
434
327
187
412
15
208
176
27
42
120
30
222
274
433
44
197
432
59
264
18
280
2
289
277
418
306
385
186
265
312
117
339
237
111
64
29
403
484
134
337
69
174
246
36
102
284
482
10
177
87
65
241
383
145
421
206
161
21
159
55
51
3
398
195
480
16
335
311
185
400
99
427
121
14
40
80
72
17
243
154
262
54
173
35
151
61
12
293
481
221
345
97
438
47
57
152
319
85
281
118
23
63
24
416
394
86
60
122
374
413
230
56
260
6
125
88
378
300
369
314
8
13
239
225
200
141
43
7
37
360
28
183
124
19
307
75
451
31
192
259
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.72
11 -0.28
12 0.42
13 0.14
14 0.14
15 0.06
16 -0.28
17 -0.12
18 0.49
19 0.14
2 -0.57
20 0.28
21 -0.29
22 -0.15
23 -0.15
24 -0.3
25 0.1
26 0.1
3 -0.57
33 0.15
4 -0.19
48 0.15
49 0.15
5 -0.06
50 0.15
51 0.15
52 0.15
6 -0.1
7 0.09
8 0.09
9 -0.19
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
3 11 13 14 hydrophobe
3 4 7 8 hydrophobe
5 12 15 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0050951500000001
> <PUBCHEM_MMFF94_ENERGY>
36.2708
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16877939438575018504
11315181 36 14201404871886554151
11638347 137 18412547626394749027
12011746 2 17458063763901565162
12166972 35 18342737442202389648
12236239 1 18272649073383683071
12516196 113 16008746922321282759
12596602 18 18271240620426506411
13073987 5 15410627929828853254
13533116 47 18187920643239675987
13914758 101 18334856091657449945
14170010 4 18334294284143905518
14251764 18 17918274260381809704
14341114 176 18409729586381461208
14617045 38 15864066563894166544
14955137 171 18040722480768332268
15183329 4 17418099810841010466
15301273 46 18040152907584950158
15527383 91 17894909646322556268
20281389 69 17704352182358811392
21267235 1 18409169908850267038
21315764 268 17989199369901477584
21521721 280 8142077681027880804
22224240 67 17749383810724525298
23402539 116 17489298733252239741
23559900 14 17967815011180909409
23569917 315 18272376394923190183
23569943 247 18121220875265724754
23622692 88 18259985989345205230
3009799 131 11312055452849401962
34797466 226 16630530661467931688
3545911 37 18410853274148310555
3633792 109 18337386050965020135
4325135 7 16200149898569982997
59755656 215 17894629236376558674
59755656 520 18341604945521244623
9996256 80 18131632283511019342
> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
18.93
1.8
1.25
3.54
0.27
-0.17
-4.54
-1.14
-1.55
-0.02
0.46
0.1
-0.33
> <PUBCHEM_SHAPE_SELFOVERLAP>
980.722
> <PUBCHEM_SHAPE_VOLUME>
277.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$