89382
 OpenBabel05082101313D

 43 42  0  0  1  0  0  0  0  0999 V2000
   -1.0617    0.6098    0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    1.0355    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.9957   -0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8489    0.5548   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.6593    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.2412   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    2.8073   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.9119    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.3541   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.3582    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -2.5699    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -1.4056    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.3044    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.0868    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.4442   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -0.5159   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -2.9030   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    1.9728    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.0762   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.5604   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    2.7356   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    3.6813    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -1.2282   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.2289   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.7839   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    3.8550   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.4375   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    1.7967    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    2.4945    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.4977   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.8114    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.4486   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -3.4319    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -0.5143    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -2.2798    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -1.4618    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -1.8414    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    0.5343   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.6290   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.7392   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -3.0948   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -3.5562   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -3.1908   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  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  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89382

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.71
14 -0.14
15 -0.28
16 0.14
17 0.14
2 -0.57
30 0.15
37 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
3 15 16 17 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00015D260000007C

>  <PUBCHEM_MMFF94_ENERGY>
34.7813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 9293271844367935846
11321824 6 18049168769493353977
12553582 1 18262531303266502758
12633257 1 17631448960763076618
13004483 165 18045768010188294722
13083527 12 17915722366064381328
13931106 250 18120645847093288805
14081887 123 18130217143490008706
14251757 17 15357975633947785062
14713325 29 8789730767447797704
14787075 74 18056206997596569104
17834072 14 18041264518256944264
19032999 76 18190714519645273498
19777482 4 17827063026889061658
20442098 301 18194971738404792194
20671657 53 18187076269584958806
21452121 199 17772460442372653379
22112679 90 18059030456839517897
22802520 49 17385442150395086461
232386 152 17846509148593979781
23388829 49 18410584976347528892
23419403 2 17769331124526479920
23526113 38 16081371890281934156
23532345 11 17561091284557689639
23532345 88 18260838149564405805
23557571 272 17203061728315417475
23598291 2 18197526049797356373
5262128 65 15864360219524963175
58143232 49 18410568475167651650
6338986 31 18409165489466101956
84936 31 9525362191538913452
85463 6 18263074432067140154
9795274 37 17833827548930883611
9882013 296 16271913952609279378

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.08
3.44
1.75
1.29
0.57
-0.08
-5.78
0.78
0.63
-0.39
-0.47
0.42
-2.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.31

>  <PUBCHEM_SHAPE_VOLUME>
209.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
