31291
 OpenBabel05082101303D

 43 42  0  0  0  0  0  0  0  0999 V2000
   -4.6691   -2.0087    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.2004    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    1.5890   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.4074    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    1.4272    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -0.0177    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    0.7477   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.1304    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.5259   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -1.5741    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -0.1713   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.6255   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -0.3092   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -0.9382   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -1.1226    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    2.3143   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    3.2163    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    2.2385   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.6221   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    1.9415    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.3805    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    2.4078    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    0.8107    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.5095    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -0.5927    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.3541   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.2223   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.3782    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.4032   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -0.0486    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    1.5012    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -2.0844   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.1171    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -1.1626   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    0.3968   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -1.1636    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -2.6752   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    0.6836   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524   -0.7817   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    0.1497   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.2912   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -1.1557   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3087   -0.9283    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31291

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
15 0.45
43 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 14 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00007A3B00000092

>  <PUBCHEM_MMFF94_ENERGY>
2.7259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 12535359965125377900
11128504 68 14562526267384044833
11961588 58 14707215447848327200
12596602 18 15482376629829746595
12616999 72 16226035665887995160
12633257 1 16128648673857022732
13255334 9 17896034511427136923
13533116 47 18130500946344411297
13911882 115 18189615123580388864
13914758 101 17418088785992628309
13955234 65 18199742721279665640
14123255 352 9295280651568069598
14123256 34 18201445744563167614
14251732 14 17821453460276781799
14251732 17 11095880458595137942
14251740 57 18265331888273671731
14251757 5 17603878843861720923
14251758 9 18130785625672790077
14251764 30 17988368057675058398
14252887 29 18340472461165624056
14455015 7 18411416220012311041
15061688 2 11170209631140615640
15501527 24 16298389045775764052
17834072 33 16370724828961086391
17870717 6 17748819718737051391
193927 3 18412261735595292809
19782 4 8574423253507993292
20388580 30 18408041797700516140
20621476 21 18411141328904421927
20621476 51 17911510219272239975
20645477 70 18187357778890174849
20693207 138 17821999948005770517
20765182 33 14332582033465982062
20871999 31 17458627770121756400
2215653 11 18262223474739573415
22765269 38 8070023354964413446
23016692 55 18336266764585068500
23559900 14 18114739430128254557
2767999 5 7997965769527028238
2838139 119 13190339054655252478
2916195 48 9727627315370360781
3089732 80 18409449184920461739
351380 3 18342171146432157558
465052 167 18273216400256932470
543368 44 12540695912556402007
59682541 35 18271511054355738818
8217 86 18041005058844781922

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
14.98
2.14
1.43
5.53
0.27
0.04
-11.93
1.89
-1.04
-0.31
-0.65
-0.11
1.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.861

>  <PUBCHEM_SHAPE_VOLUME>
193.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
