10199055
 OpenBabel05082101313D

 44 44  0  0  1  0  0  0  0  0999 V2000
    0.3672    0.3238   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.4966   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    0.0146   -2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -0.2753    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.6658    0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9866    0.1828   -0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4385   -0.4914    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.2304    0.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2420   -1.2786   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.5945    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.4462   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -3.5438   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.9907    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248    2.5773   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -0.0467   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.2209   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    0.8030    0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    1.7321    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    1.3358    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.7787   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.1115    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -0.9292    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -2.4794    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -1.3660   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -1.6131   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -2.3537    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.1637    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    0.7830   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -3.3855   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -4.2623    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -3.9985   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    2.6021    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    2.6205    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    1.1925    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.2317   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    3.3190   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    3.1040   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    1.0129   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.5016   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    1.3368    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.1925    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    2.5261    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    2.1993    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.7682    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  1  0  0  0
  6  9  1  0  0  0  0
  6 20  1  6  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  6  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10199055

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
208
463
93
172
382
100
287
156
433
259
331
34
75
173
128
215
12
324
434
403
295
16
451
459
154
171
440
179
51
477
221
115
311
485
358
396
178
39
70
44
293
341
442
371
478
30
232
415
63
470
225
353
40
404
240
313
304
72
438
211
231
59
203
26
170
342
326
373
449
325
297
425
149
163
254
268
101
102
466
374
350
445
427
344
312
430
236
36
207
48
67
220
281
9
86
278
83
290
397
151
195
298
365
89
248
482
135
446
461
194
469
279
235
439
6
7
267
214
296
24
186
31
233
283
21
302
360
224
464
136
193
322
428
118
452
25
152
77
343
309
476
204
79
150
142
55
319
42
107
336
299
202
146
164
483
340
410
479
60
330
261
432
271
465
145
176
362
366
377
247
20
140
98
206
109
97
123
314
334
386
448
134
402
27
189
35
457
243
338
255
168
381
376
37
81
349
363
52
94
472
69
337
357
226
144
78
400
177
74
138
106
420
73
114
310
160
481
191
10
184
294
174
270
242
121
394
361
411
383
103
110
266
262
212
351
399
112
120
49
375
276
29
90
57
323
333
139
217
234
198
473
291
153
422
435
436
408
61
239
429
122
380
385
387
401
99
127
407
108
8
210
38
162
316
388
359
390
241
58
222
125
197
409
14
288
285
129
487
250
43
50
443
335
406
264
157
28
161
205
238
354
219
484
132
475
54
124
32
155
486
141
5
2
416
56
384
471
370
258
413
286
148
320
105
131
68
263
437
227
346
201
454
41
321
272
95
307
4
53
71
395
116
280
468
391
216
364
356
372
253
317
431
66
474
147
188
456
392
87
65
18
166
389
260
92
159
137
458
352
284
257
419
82
182
318
200
426
315
453
249
329
192
104
441
76
13
421
306
183
175
450
455
133
379
187
244
256
199
33
245
277
378
303
85
229
251
80
252
265
84
274
308
339
190
111
480
292
167
367
3
230
488
467
62
185
119
47
412
424
45
158
209
237
22
218
11
169
369
88
46
301
418
423
19
117
355
269
64
23
460
96
347
273
289
328
398
228
17
348
275
462
405
143
393
300
91
15
113
414
165
332
368
196
213
181
444
223
327
180
126
447
282
345
417
305
246

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
15 0.87
16 0.28
17 0.28
2 -0.43
3 -0.57
4 -0.68
44 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 4 donor
3 11 13 14 hydrophobe
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
009BA00F000000D0

>  <PUBCHEM_MMFF94_ENERGY>
54.396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 12688712000204605989
11265709 11 17833838540021043847
11725454 13 18199739259219117461
12077114 3 18410854360838275088
121448 382 18340187640888820767
122479 349 18202283597713281812
12500047 106 18410294696761558646
12633257 1 18189875592488863096
12670545 47 18200601396689206484
12824470 246 15865770953025404299
12839892 36 18187378605845937803
13004483 165 17909533292389958215
13083527 12 17620468447110079381
13296909 8 18336262456722340406
13583140 156 17916571168273037498
14178000 22 18337101268504626517
14178342 30 18261109716463066434
14251764 3 18337391518068491521
14251764 30 10951753223389932957
14289901 80 18190175883596192160
15295992 7 18198921222398889683
15375462 189 15357704097715450860
16945 1 18193584326545100559
18186145 218 18129105515379909669
18219364 16 17131557249082714416
18981168 100 16413820260479626076
21033648 29 18339357449090800528
212916 134 18339918217010321097
21339142 149 18342447175574836383
21486144 27 17559978591522282085
21524375 3 18262523581025827537
21731228 192 18261959531407856203
22079108 93 18202290173972941569
23402539 116 18340761654789155975
23557571 272 18058746799887396492
23559900 14 18270694073770827278
23598288 3 17679330664980891543
23598291 2 16951148251483757846
23728640 28 18260266364868505547
27216 239 17916860360752077952
2748010 2 18047786743971265455
474 4 17561085765324644264
5706482 22 18261110751570842099
6049 1 17773900742570385134
633830 44 17773038549192146973
7097593 13 18186515523424741184
7364860 26 17616540558327383023
7615 1 17823422780402509644
81228 2 18194421093553876775
84936 182 17765437547920928961
88987 49 18265915677144520206
90316 7 18191598647094222931
9862522 239 17823127948151504117

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
7.14
2.92
1.63
7.07
1.6
0.18
-4.08
-2.6
-3.44
-0.11
0.5
-0.1
0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.154

>  <PUBCHEM_SHAPE_VOLUME>
207.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
