557223
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -0.7800   -0.9912   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -2.5509    1.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.0180   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.4170   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    0.8219   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.8688   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.2575    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -2.1228   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003    2.5078    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -1.9348    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.7236    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.3260    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    1.5812    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    2.0715   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    1.0614   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -0.1890    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -1.2328    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    0.6086   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    1.6415   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.0526   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.0780   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    0.4499    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.4558    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -2.4398   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -2.9511   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237    2.3348   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    2.8008    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    3.3443    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.3629    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -1.6341    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    2.0947    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    3.0399   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386    0.9589   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
557223

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
11 0.46
12 -0.04
13 -0.15
14 -0.15
15 -0.01
2 -0.57
3 -0.28
31 0.15
32 0.15
33 0.15
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
5 3 12 13 14 15 rings
5 4 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000880A700000003

>  <PUBCHEM_MMFF94_ENERGY>
4.3665

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17203325585425769215
12006461 19 8574423218863184630
122479 349 18338237171622448942
12633257 1 14996290222986189752
13103583 49 13045941261635942500
13134695 92 17907306442394769166
14123255 352 18410855494989384924
14123255 52 18410292536466783816
14251710 61 9367344834069907916
14251732 17 18408601431896402056
14251764 38 18342176605705109312
14252887 29 9438821855972476590
14957384 54 18266451187201038872
15061688 2 18410572894509488814
17780758 139 12468621842628450236
17834072 32 18339927120894640040
18186145 218 18266758912237062782
19752476 56 18127978503081883480
19782 4 18407759235537416508
20291156 8 9511463312148708784
20621476 13 18410575042104471724
20767249 462 18409453591714630404
20871999 31 12679470767585787299
21401589 2 18339368564338900160
21713013 43 11959738144325065632
22950370 63 8935000403892989524
235170 7 15769783450550729372
2838139 119 18201432606353355592
328317 168 18343015605611160508
43658 37 18341613693904746279
474 4 18410011005143827756
6328613 192 18334305292847140836
7062679 13 9583526403982769700
7097593 13 12685964530651811023
9981440 41 18408601487145960770

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
10.03
2.83
1.14
5.55
0.22
0.02
-10.71
0.52
1.41
-0.37
-0.22
0.33
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.074

>  <PUBCHEM_SHAPE_VOLUME>
175.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
