86094
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.4121   -1.2574   -0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.0175    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    1.8366    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.7822   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    3.1986   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.5839    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.1919   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -1.4918    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.8841   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.2046   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    0.5533    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.2603    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.9062    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.5367   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.7178   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.0476    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    3.9380   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    3.1635   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    3.5414   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -2.6657    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -2.9933   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.5017    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.9078   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.3100   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.6873    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    1.0875   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147    2.3380    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.9151    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  3  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  3  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86094

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
11 -0.29
12 0.14
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
4 0.06
6 0.66
7 0.42
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 5 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>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001504E00000076

>  <PUBCHEM_MMFF94_ENERGY>
14.0754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18049721819647482373
13764800 53 18261684683502347185
15775835 57 18273778250345382162
17846911 113 18408884048944055699
20304884 271 18050853208649071245
20388701 513 18410856607280250716
20605781 55 18194116313746826165
20621476 13 17399505732959451996
20767249 271 18341889684725275536
21524375 3 17831019027176670197
220403 375 18045774581609583309
22959321 54 18265607698135758565
23402539 116 17985253321015813294
2748010 2 18267033760100088086
305870 269 18334570197090995386
43658 37 17904751194646567397
526903 126 18268702827605328009
8050 44 18269270171046211292

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.92
2.88
0.94
5.47
1.6
0.1
3.08
1.14
-1.85
-0.24
0.01
-0.1
0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.858

>  <PUBCHEM_SHAPE_VOLUME>
147.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
