35408
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -2.8022    0.8724   -1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    1.2242    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    1.6775    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    0.2187    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    2.2855    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.3771    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.5428    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -1.8289    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -2.0138   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    2.1273   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053   -1.1437   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.3593   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.0604   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.1375   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -1.9014    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -3.1201    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    2.2655    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    1.7450    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.4015    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.1771   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    3.3397    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.2607   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -0.3475    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.2462    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.5849    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    0.4841    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -2.4611    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -2.1837    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    3.1758   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    2.0982   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.8065   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -3.0657   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998   -1.2870   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -1.4097   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442   -0.0814   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -1.6753   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.8088    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    0.7971   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.1883   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.2320   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -1.2947    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -3.7630    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -2.8252    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456   -3.7099    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
35408

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
14 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 16 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00008A500000011E

>  <PUBCHEM_MMFF94_ENERGY>
8.2767

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18413671296891363385
11315621 136 18334582394929484732
11796584 16 18261940873764272633
12596602 18 14476659928140437726
13255334 9 18336260227660700587
13551218 46 18268991063377455895
13911882 115 18342731962319342576
14123255 352 8935000377822518379
1420 369 18413668028109930323
14251710 61 18411132550001486913
14251731 5 18410855477350235593
14251732 14 18335712645622692390
14251740 57 18269555107814152395
14251764 30 18199761258553466558
14848178 96 8286206062816209742
15352361 1 18410005541940276051
15537594 2 18188497852310147754
1768 210 8069741824470146075
193927 3 18272368663759373764
20403669 9 18341326712832950190
20621476 21 18130796629183999422
20621476 51 17557687338413933783
20645477 70 18334850658365662448
20693207 138 18186792604133073517
21054139 6 18041280972830894186
221490 88 18410287038645245128
22620623 9 16951383495775606805
23379529 103 18410014376735853435
23559900 14 18336815459721875821
2838139 119 8862679970783744043
3089732 80 18409451413987447779
316301 35 18409720743297435506
5365585 94 18333454265739989027
5486654 36 18201445735456300817
7062679 13 18408601461439329922
8217 86 18410583890037152014

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
13.84
3.31
1.18
2.62
0.97
0.14
13.53
1.69
-1.51
-0.43
0.5
0.23
1.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.83

>  <PUBCHEM_SHAPE_VOLUME>
201.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
