140615
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.3864   -0.0898    0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.2678    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    0.5112    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    0.2917   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -0.3805    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    1.2146   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.6553   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -1.1353   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.1711   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0985   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    1.5837    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    0.3196    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    1.5607    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.4725   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -0.7495   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -1.4305    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.1708    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    2.2650   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    1.0434   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    1.0368   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.1231   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -1.4855   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.9107   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    1.8362   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    2.3714   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    1.9996    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.7848    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  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
  9 10  2  3  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
140615

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
279
22
185
14
89
136
286
408
130
84
7
355
406
34
275
138
215
293
383
5
265
92
172
368
258
127
108
217
101
393
86
26
100
367
203
73
152
384
257
13
308
386
192
322
18
288
17
310
334
211
333
3
352
107
170
401
76
274
305
349
397
289
36
316
370
304
139
392
219
104
58
38
325
161
407
160
311
250
46
72
263
303
39
197
298
57
15
173
208
374
394
184
56
166
285
231
88
379
296
91
299
270
200
229
103
150
174
198
63
375
402
261
282
12
195
190
387
409
71
312
357
361
134
234
8
224
276
365
364
25
191
145
207
97
55
149
373
201
49
236
318
332
53
264
61
168
360
202
133
223
178
155
256
302
294
102
378
132
350
123
377
112
40
95
118
20
321
156
93
254
301
220
327
148
44
117
214
69
232
260
249
16
188
52
2
267
169
309
199
235
111
167
380
336
126
324
306
85
99
243
252
30
283
320
142
343
369
4
79
344
24
371
171
186
244
313
233
341
213
159
43
114
269
228
353
400
297
281
230
83
266
319
181
81
247
154
346
47
382
77
356
404
144
206
151
116
218
347
259
366
153
122
331
10
193
131
338
315
115
165
110
396
251
129
226
411
272
51
278
66
210
362
273
329
128
410
284
175
35
137
221
205
388
105
209
280
389
94
33
146
125
212
45
307
29
326
238
67
291
239
164
96
248
227
403
339
163
82
64
68
70
240
54
330
42
87
351
253
245
300
225
277
242
183
363
328
268
21
106
314
287
31
399
74
109
395
189
405
78
98
121
255
398
176
113
385
180
372
27
391
241
162
11
80
124
354
337
6
182
140
60
222
390
141
90
376
65
23
179
340
19
59
32
358
120
194
381
28
158
246
359
317
147
262
290
292
157
348
204
271
41
9
237
75
323
37
345
177
119
62
295
48
216
187
135
196
50
335
342
143

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 0.14
2 -0.57
23 0.15
24 0.15
5 0.28
7 0.2
8 0.66
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0002254700000016

>  <PUBCHEM_MMFF94_ENERGY>
4.6856

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334574646302242836
10726558 24 18272376360351441334
10857977 72 12540689297584111710
12932764 1 17489297646224931062
13549 16 16773800268454991844
15775835 57 18342736282713797449
1741750 31 18336823199494990922
177051 138 9367350340444958108
17834072 14 14261348034014564298
19107657 9 18409725153637835373
200 152 12247684859377601868
20211469 26 10737282463241160573
20645477 70 14908185291480515332
20653085 51 17703504488815979699
20711983 171 18413105061013608700
20711985 327 8214136374044907103
20724930 69 18411703184004854644
20742870 56 16702303430090401582
20828058 19 10303813189582184892
22959321 28 16660637462456810172
22959321 60 15285633287598773796
23253445 4 15502385525726684565
251288 83 11891345256976158148
9882013 296 13334744539385859444

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.56
1.66
1.08
1.73
0.42
-0.03
-5.46
0.88
-0.86
-0.11
0.38
0.01
-0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.824

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
