117305
 OpenBabel05082101313D

 34 33  0  0  1  0  0  0  0  0999 V2000
   -1.2361    2.7198    0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.7845   -0.4639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9247   -1.5334   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.7514   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -1.2504    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -1.2830    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.6898    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.3036    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.4958    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -0.1875   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    0.1887    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.2610   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -1.0519   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.6129   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.2770   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.0905   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.1943   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.3253    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.0775    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -0.7409    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -1.6295    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.9941    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.0892    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    0.1150    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -1.4680    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.3268   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -0.7966   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    1.1722    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.4408    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.3584    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    1.9092   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    1.6596   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.3385   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094    2.9296   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  6  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117305

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
21 0.15
3 0.14
34 0.4
6 -0.29
7 -0.28
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 12 hydrophobe
1 5 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001CA390000015B

>  <PUBCHEM_MMFF94_ENERGY>
24.0915

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.586

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18197499747607182309
12423570 1 10155263666753751174
12932764 1 17703792509418191286
13296909 8 18339626881068176000
13764800 53 18270126708142613041
13839132 238 17987794090829413196
14817 1 12595119461155211965
15375462 478 18334850649543463234
15775835 57 18272088236506685897
16945 1 18342738537292053078
17834069 17 15938697088150272382
19837323 101 17987801778884053267
20511035 2 17910399381377282695
20653091 64 17458346377055217022
22802520 49 17701839690588041558
23402539 116 17845069909311309991
23557571 272 17917429869062635359
25610 171 18343294864542807315
5084963 1 17749387078741125414
63268167 104 17530964709043333638
75552 356 18337379487690365864

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.64
1.98
1.34
1.49
1.17
-0.2
-0.53
1.15
-1.11
0.22
0.59
0.17
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.48

>  <PUBCHEM_SHAPE_VOLUME>
153

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
