113640
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    2.2040   -0.3267   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    0.0781   -0.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -0.5772    1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -1.0758    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    1.6344   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    1.9494    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    1.9115   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    1.7134    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.0380   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.2694    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -1.2419   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.2000    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -1.8160   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -2.3566    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    0.5912   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    2.2552   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    2.9930    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.3193    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    2.9686   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.7040   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    2.3505    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    1.9994    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2288   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    1.2709    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -1.9194    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -1.1525   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -2.8080   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -1.1615   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.8951   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -2.8443   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.0058    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -3.0858    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
113640

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
12 0.66
14 0.06
2 -0.43
3 -0.57
4 -0.57
8 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
4 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001BBE800000079

>  <PUBCHEM_MMFF94_ENERGY>
13.2571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17758951524274676326
12400796 359 17557961095296840026
12670545 2 18342458140926841695
14251711 518 18339938016741087575
15375462 189 18198631127770962375
17834072 14 17749932411218733632
18522851 268 16735244961387772317
19777482 4 17906698480883061151
20442098 301 18270127790400531268
20606313 34 18335985251001157109
21160774 45 17107931140408508764
22713034 7 18336557074288323342
22802520 49 17603581954621547661
23388829 49 18411135844420705572
23419403 2 17692197085440162764
23598294 1 17630358348328740417
2803657 2 18055354896773480078
58143232 49 18342446063157161966
58245506 1 17603859018434437805
58999712 64 18341883078733219462
6338986 31 18411128126190466317

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.08
2.7
1.53
0.23
0.22
0.04
2.38
0.01
0.46
0.26
-0.59
0.11
-1.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.53

>  <PUBCHEM_SHAPE_VOLUME>
164.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
