9910393
  -OEChem-04242409043D

 52 55  0     0  0  0  0  0  0999 V2000
    1.9645    2.8666   -0.1054 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    1.0485    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    1.2117    1.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -2.5398    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    3.4678   -1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    3.5359    1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    1.3789   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    2.3924   -0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.9810    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    0.4155   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.0817    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -0.6851   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.3886    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    1.6655   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -3.3138    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545   -0.2598   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    0.2883   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   -2.9136    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    1.0863   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -1.9496    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    1.6101    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.7604   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.5415   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.3639    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.4332   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -2.7746   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -1.4537   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.1214    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.9787   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.1554    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    2.2508    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    2.2808   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -4.1976    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -3.4902    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982   -0.1280    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500   -0.9637   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -3.1772   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -3.4407    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315    1.7693   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964    0.9114   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061   -2.7909    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    2.1130   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.6577   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.4467   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -3.0744   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -2.3429   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -3.6893   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -2.3717   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -0.9526   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5427   -0.8056   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.5167    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -2.8546    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  1  0  0  0  0
  4 52  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9910393

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.5
10 -0.14
11 -0.14
12 -0.14
13 0.14
14 0.14
15 0.14
16 0.14
17 0.12
2 -0.28
20 -0.15
21 0.87
22 0.46
23 -0.18
24 0.08
25 -0.15
28 -0.01
3 -0.57
4 -0.68
41 0.15
42 0.37
43 0.42
44 0.15
5 -0.65
51 0.15
52 0.4
6 -0.65
7 -0.55
8 -0.79
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 22 26 27 hydrophobe
5 10 12 14 16 19 rings
5 2 23 24 25 28 rings
5 9 11 13 15 18 rings
6 9 10 11 12 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0097387900000001

> <PUBCHEM_MMFF94_ENERGY>
65.0222

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.207

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17759525860133703745
10693767 8 17769072873440675271
11513181 2 18126571360422243398
12422481 6 18192737707314091875
13402501 40 18412546479316656358
13533116 47 18131068268358463433
13544592 145 18411980269229472825
13583140 156 17699004308173045985
13631057 29 18197224638468798110
13642711 20 18121482576011797839
14725015 67 18195236724981181978
14866123 147 18053952753434640505
14931854 50 18265343815598768046
15052358 14 18335135341803989925
15183329 4 18410295765939474327
15352361 1 18412266104035884286
17093844 170 18412540999254702834
17349148 13 17775014491814494921
17492 89 18192997242680261259
20403669 9 18341614772411334918
21133410 127 17825662524392007445
21279426 13 18410569574858341853
21521239 73 18129644401549378855
21781051 124 17895493504857445091
21859007 373 17824792647564462205
2215653 11 18342173358456106255
22440779 20 16664628779923274035
23559900 14 18413108394135038040
3004659 81 18260551108874003660
3298306 158 18336537232114643319
335352 9 18409166589336374271
340366 18 18113900489465080445
3680242 22 18262234413494015739
3729539 64 18263924341581182291
404807 14 17410792262910423655
42767 28 17902554564045730094
4280585 95 18334577920048341748
437815 12 18202287961821801116
4403749 210 17478590761467309880
44062 13 18409167744567084075
460360 51 18263380216542876497
46194498 28 18040436628919754284
474144 1 17460301171312185906
508706 21 18260542321292171791
5207 123 18412826854570495660
53794403 172 18261680388329602684
59755656 215 18338237046610124374
6138700 20 18337953372609891527
633830 44 16806158999109348585
6823239 73 18411983581261083946
7399639 24 17188403310214562097
9709674 26 18338236097305800411

> <PUBCHEM_SHAPE_MULTIPOLES>
540.77
13.73
4.11
1.13
3.38
0.6
-0.02
-4.11
3.4
-2.59
-0.03
-1.17
0.13
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1161.626

> <PUBCHEM_SHAPE_VOLUME>
304.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
