5317319
-OEChem-09042107153D
39 38 0 0 0 0 0 0 0999 V2000
1.3724 -1.2932 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 -2.3616 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -0.8911 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -0.6173 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 -2.0038 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -0.1751 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 0.0989 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -3.7792 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 1.4411 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 1.1816 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 2.3750 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 2.1273 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 1.3018 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 2.2883 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 0.3073 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 -0.4011 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 -1.6648 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 -0.5252 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -1.7804 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 0.1018 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -0.6265 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 -2.8023 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 -0.1398 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 -0.9250 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 -0.3472 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0989 -4.4978 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 -3.9833 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -3.9572 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 1.8290 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 3.0609 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8429 2.9622 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3596 1.4833 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 2.9383 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 2.5642 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4922 2.3121 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 2.2292 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 3.2796 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7810 0.5319 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 -0.7353 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 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 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5317319
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
461
277
290
405
276
243
55
271
380
486
233
404
432
25
333
299
111
132
90
423
260
328
399
410
365
367
376
89
315
306
480
368
289
369
36
199
401
352
316
103
442
335
297
187
88
445
173
77
51
361
366
182
221
230
91
101
374
298
293
440
189
305
357
11
330
217
487
268
47
250
160
470
170
227
116
326
481
179
340
229
349
288
177
474
165
285
240
71
341
57
208
421
70
78
300
31
93
323
226
148
153
171
435
370
294
112
462
282
310
75
159
142
304
213
67
397
63
245
73
424
351
43
14
422
215
420
224
313
359
141
136
176
12
452
258
161
476
137
320
38
494
488
168
192
273
264
347
364
378
140
86
35
389
270
181
382
275
472
210
197
72
125
252
261
262
133
338
301
418
128
413
104
436
138
394
278
427
196
417
106
218
483
429
441
203
393
58
204
371
477
44
190
241
497
466
425
373
186
194
119
279
451
24
143
64
60
184
105
372
356
92
484
379
283
437
118
109
265
139
2
363
180
443
212
381
156
115
110
409
482
256
98
355
193
391
19
76
145
467
375
8
454
178
254
244
296
322
52
172
59
85
146
490
201
332
18
175
147
158
123
53
398
350
56
412
489
129
49
396
166
324
433
284
280
235
46
496
407
232
269
308
6
339
344
164
402
211
174
220
223
102
348
83
100
225
65
444
30
336
498
307
131
117
491
246
206
23
456
479
253
248
150
219
255
214
185
41
286
415
362
68
414
475
149
312
163
54
450
377
45
455
478
438
167
151
395
120
319
426
383
469
485
188
209
234
343
162
39
200
231
416
61
493
408
33
236
458
62
15
157
386
327
238
471
114
20
154
22
468
222
403
473
406
247
113
302
79
331
16
28
32
121
463
97
465
96
130
205
191
95
155
342
295
346
207
428
400
292
274
29
66
281
21
434
251
303
4
152
42
314
448
40
228
411
317
84
7
318
80
392
27
124
183
10
492
337
453
82
419
17
449
457
431
94
195
446
430
239
169
99
460
309
107
242
134
48
249
13
26
37
495
385
259
384
358
390
3
291
198
9
267
287
216
360
263
387
81
266
122
202
388
135
50
237
334
321
74
354
345
5
127
108
87
34
257
69
272
464
329
447
353
311
325
459
439
126
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.14
10 -0.14
11 0.14
12 0.14
13 -0.15
14 -0.3
15 -0.3
2 -0.28
22 0.15
25 0.15
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
6 0.14
7 -0.29
8 0.14
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 15 hydrophobe
1 8 hydrophobe
3 9 11 12 hydrophobe
4 1 2 3 7 hydrophobe
5 4 5 6 10 13 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
1
> <PUBCHEM_CONFORMER_ID>
005122C700000001
> <PUBCHEM_MMFF94_ENERGY>
16.6651
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478
> <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18411145765779555964
10871710 139 17469052510606071596
14026960 21 18335703819279925139
15342168 16 18413111632788487433
1741750 31 18340200912105760418
17834072 32 18338520875513580596
1798214 55 18412821417247588904
18219364 16 18340503217288748154
18785283 64 18335703785026279474
20621476 13 17974271149727382932
20671657 1 18267871583628978487
20671657 53 17552643543306267815
20681677 76 18047184155901364781
21524375 3 18410285921848395994
22182937 141 18269278035088801232
23532345 1 18338793399946692855
23559900 14 17975691697960993035
25 1 18341892965700377642
3524813 1 18335983069242348908
44154327 71 18334298694759333844
474 4 18341330011504697667
49207404 50 18262249849880537075
6333272 397 18410292488916350867
7364860 26 18195808461984023255
7808743 9 18120376716522766028
81228 2 17618202340786925979
> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.36
3.78
0.89
2.61
2.43
0
-7.35
0.82
-2.25
-0.48
0.23
-0.17
0.42
> <PUBCHEM_SHAPE_SELFOVERLAP>
580.522
> <PUBCHEM_SHAPE_VOLUME>
192.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$