43046
 OpenBabel05082101303D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.2095   -0.2263    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -2.4740    1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.0819   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.1526   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    1.4972   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.5464   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.7819    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.7309   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    0.7885    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -1.5721    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    0.0973    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.0016    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    0.4984   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    0.7330   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.3236    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.8205   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931    1.0783   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.6751   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.0732   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.0265    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.6087   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    2.2334   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    1.6118   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -2.3016   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -1.7176   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    2.7896    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    1.7922    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.0903   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.7519   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.6960    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    1.1286    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -0.2029    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.3165    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.6250   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.2499    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    1.1482   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351    0.1896   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894    1.4730    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660    1.8499   -1.2252 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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  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  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43046

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.08
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
2 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000A82600000148

>  <PUBCHEM_MMFF94_ENERGY>
44.1835

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.472

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14045742603694572146
11128504 68 16630808806937665812
11132069 177 17168440289474748655
11140007 195 16298660595642164634
11543360 7 15482676783951017332
121448 382 18261664991257396599
12403259 415 18188791490512959950
12670546 177 15410899565373033824
12788726 201 15579262412098938978
12839892 36 16950571007932195979
12892183 10 15792018921575219804
13533116 47 12108084283283338029
13914758 101 12685082706053677199
14251758 9 11386354938227151191
14251764 38 18335980853308769172
14366163 111 16056880230160716016
17804303 29 13542456532743334383
1813 80 8935002598621583330
18186145 218 18339940224554672950
20388580 30 12247673890036500474
204376 136 18335425676823595174
212916 134 18114176458478047778
21728266 224 15864647188081057721
22079108 93 18270974521902207395
23382010 3 16845289462532214846
23557571 272 17823723947962774291
23559900 14 17023762103816293642
3004659 81 14548749352718917508
328317 168 17703506683845032528
4072396 5 16660364762256430087
43658 37 18060699515870017302
474 4 18131351942500737328
5104073 3 17387137469030122753
5352402 22 11891329859576456680
573450 72 15647341861508828833

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
11.28
1.9
1.53
1.13
0.79
-0.29
-7.9
0.42
1.65
-0.18
0.35
0.08
0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
672.848

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
