12294
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.1782    1.4395    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -0.4717    0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    0.9413    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.2542   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.6325   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -0.9027   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    0.1270   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.7112    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -0.6793   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.7168    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -1.4465    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -1.8139    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    1.6713   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.6182    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.0270   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    0.0877   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    2.0179   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    2.4737    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -0.1838   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -1.7254   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    0.9360   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.5058   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.0401    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    1.4245    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -0.0286   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.0943   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -2.0804    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -0.6457    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -2.0548    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -1.4497    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -2.4047    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   -2.4853    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12294

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
5 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000030060000002F

>  <PUBCHEM_MMFF94_ENERGY>
4.9636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16153709855442576047
11769659 78 18343578538432185324
11987891 38 18410857629371729822
12032990 46 18409730703083592073
122479 349 9655569721264068964
13675066 3 13398640458552764453
14123255 352 9727631696010506571
14123255 52 9943532903284405005
14123260 362 12324240521098701671
14251710 61 18412547617171512815
14252887 29 18269548493559105648
14897335 6 7925916971603234345
14993402 34 16153427267942670303
15239191 94 18272368672111977046
15477762 27 18408604786128983044
177051 138 18343580746166551852
17834072 32 9151168761974706871
17834074 16 18335702766702182051
18186145 218 17603578655970515589
18342897 69 18201156555276579840
18915474 69 18187086148115448774
20112054 13 11600009851371162169
20281475 54 18340209583676437792
20621476 21 17774460312416888702
20645477 70 18201710777898368221
20671657 53 18335703866366751757
20767249 462 8358257042541107182
21499 59 10953729019935516793
22485316 2 18340202999428399420
22959321 4 18411980282003728241
22959321 60 10519692410834359094
22959321 94 17989200447700417470
23402539 116 18041560243966863260
23403322 49 18409165506825553055
23500284 214 8574714628447560181
328317 168 8502379901887470139
4259306 186 18336258020469789631
548570 60 8286206032719887543
58051976 100 18337672997002267212
76465 3 18342449331506110918

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.12
1.73
0.9
0.55
0.13
0.07
5.78
0.69
-0.02
-0.28
-0.12
0.14
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.221

>  <PUBCHEM_SHAPE_VOLUME>
149.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
