115849
 OpenBabel05082101313D

 37 36  0  0  1  0  0  0  0  0999 V2000
    1.9632    0.9274    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.3256   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -0.4099   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.1412   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.3446   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -0.6161    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.2166    0.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4257    0.3487   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.1749   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -1.5026    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -0.0470    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -2.7706    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    2.1294    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -3.6832    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    3.2038    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.3531   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -1.4719   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    1.2064   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.0558    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    1.3852   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -0.0963   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -1.6764    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.5587   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.2055   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.8288    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.6528   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -1.5465    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -1.4375    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079    1.0048    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -0.1175    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   -0.6018    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -2.9718   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -4.5868   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -3.5469    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    3.2800    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    2.9866    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    4.1625    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  6  0  0  0
  8  9  2  3  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
115849

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
12 -0.29
13 0.66
14 -0.3
15 0.06
2 -0.57
25 0.15
26 0.15
32 0.15
33 0.15
34 0.15
5 0.14
7 0.42
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001C4890000002E

>  <PUBCHEM_MMFF94_ENERGY>
13.8091

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12841375 5 18408041784504039934
12892183 10 18337403729266454521
13533116 47 18410293627905844491
13911882 115 17677634071110087323
14252887 29 17676494968837311991
15142526 21 17767963499955654889
15842332 3 17774424088567320127
18785283 64 18260265295948798764
201361 129 18271805795325960969
20233049 118 16487260992837300857
20539784 86 18409724088438440828
20645477 70 18189591935389639439
20671657 1 18271796977747611526
21041028 32 18197776596645606874
22182937 141 16971100246958762288
22943178 12 17895181183029521021
23557571 272 17023167315633785261
23598291 2 17988633142644584807
31174 14 18408318878524229991
458136 41 18263084469073245588
56616090 278 18200327631078805661
57003041 14 17899133819382440199
6049 1 17968648320661683869
621550 5 17897172320761268295
633830 44 17985832767970143501
6442390 28 17904770221023919602
7097593 13 18271519819445200223
7364860 26 18339065052127677310
7615 1 17631147806451618967
81228 2 17115194007927087484
88987 49 15123213486142151629

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.95
3.62
1.46
13.17
0.26
-0.16
3.08
3.29
-6.6
1.07
1.23
-0.25
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.563

>  <PUBCHEM_SHAPE_VOLUME>
185.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
