103589
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    1.5146    2.0792   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -0.9125    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.2103    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.8073    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.8671    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.0908   -0.5161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3020    0.0835   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -0.8260   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    0.0997    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -2.2258    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.2735   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    2.3598    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    2.5697   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    0.2152    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    1.4910    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.6040   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.5399   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.7805   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -0.2486    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.3683   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -1.5616    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    1.6435   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -2.4841    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -2.9279    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -3.2917   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.9650   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -1.6172   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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>
103589

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.43
22 0.4
3 -0.57
6 0.34
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>
000194A5000000B8

>  <PUBCHEM_MMFF94_ENERGY>
15.522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 17982464701971659790
14251717 144 18339072817835074543
16945 1 18113894987453523536
17990270 104 18336825299697250547
18185500 45 18412257324927474425
20201158 50 18261384560104983819
20645477 70 18336541724998652959
20711983 138 16121333343824990103
23552423 10 18337399236198003613
241688 4 17903640683190028811
2748010 2 18049435950982264999
66348 1 17979070484012743631

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.53
2.53
0.98
2.88
0.51
-0.11
0.94
0.11
-1.04
-0.57
-0.27
0.1
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.112

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
