280190
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.2957   -0.5993    1.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    0.6398    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    1.5564    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -1.5065   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -1.5476   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.0507    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -0.7121    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    0.3066   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.1614   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.2973   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.7775   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.1607   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -2.5255   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -2.0050   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -2.1904   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.8485    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.7482    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -0.5756   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    0.7834   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.3050   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.2559   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.8894   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.6577   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    2.1789   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    1.2374    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
280190

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.66
2 -0.65
25 0.5
3 -0.57
4 0.06
6 0.06
7 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 11 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0004467E00000184

>  <PUBCHEM_MMFF94_ENERGY>
24.8724

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16185255587120498875
13839132 238 17894918373511284149
14817 1 14951482525736092071
15557651 10 18116743822207620027
15775835 57 18259978288685095149
16945 1 18259993694590140287
21040471 1 17986975113496146478
21922407 69 16084479247454401222
21947302 44 18340494369666673959
230 275 17459471057186040565
23235685 24 18060139876872287481
5084963 1 17968960611844100455
528886 8 18131078095206239011

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.21
1.56
1.35
0.63
0.09
0.09
-0.95
-0.18
-0.21
-0.29
0.01
0.1
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.469

>  <PUBCHEM_SHAPE_VOLUME>
125.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
