61293
 OpenBabel05082101303D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.5378   -1.5401    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.1070   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -2.0265   -0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -1.2216   -0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3701    0.2441   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.2194    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -1.4604    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    2.6588   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.1994   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    0.8894    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    2.3293    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.8715   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    0.5301   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.3445   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -0.8965    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -2.5136    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.1389    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    0.9911    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    2.8206   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    2.9187   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    3.3477    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.4789    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.8215   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.5078    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    2.9677    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    2.4407    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    2.6912   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  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>
61293

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.28
2 -0.43
22 0.4
3 -0.57
4 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000EF6D0000015C

>  <PUBCHEM_MMFF94_ENERGY>
25.1451

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 15311825175249348492
15775835 57 18264223417127981301
16945 1 18412267211683824479
17846911 113 17547846812165778208
193761 8 18410856589720547309
19973954 147 18411417353572434274
21040471 1 18194968435242554215
21501502 16 18411420652070368358
23552423 10 18335985388413652471
241688 4 18333729104611944633
2748010 2 18267306623751779109
5084963 1 17842288243909087376
66348 1 18411140246593619293

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.29
3
0.75
0.43
1.25
0.01
0.33
-0.09
-0.04
-0.2
-0.12
-0.03
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.008

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
