15824502
 OpenBabel05082101323D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.5894    0.5007   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -1.3458    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.8666   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.8849    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -0.4748    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    0.4726   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -0.6502   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -0.1403    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.2587    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.0440   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    0.1890   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    1.0764   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    1.6698    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.8870    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    0.6818    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.3903    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    1.1644    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    1.0259   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.6671   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.0684    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -1.3343    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    0.7906   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.7227   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.5819    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.3553   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.0236   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    1.2618   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  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  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 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
 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>
15824502

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
16 0.15
19 0.15
2 -0.57
3 0.14
4 0.06
5 -0.29
6 0.14
7 -0.29
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00F17676000000B6

>  <PUBCHEM_MMFF94_ENERGY>
14.202

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16950281805981849056
11401426 45 18341889714563037472
114248 4 17894349986276913325
12714333 28 17530683221007797116
14123238 8 16877662366192720855
14251718 22 17312821606915231811
14911166 2 18342458157494832606
14993402 34 17846777416720159711
15048467 5 17749107781697917141
15242433 33 18407759231168855863
15501527 24 18410578413679497508
17834072 33 16773507879982323169
17834076 25 18040435490330777383
20645477 70 18261672558936959786
20719005 15 18411698790184505171
21119208 17 18334296474213262188
22485316 2 17131828776730538206
23402539 116 9439402402812682073
23402655 69 18338507552814789213
4047638 21 14923945648055534176
42 15 12391515286489097149
42788 4 17313103051151801813

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
10.07
0.98
0.77
1.51
0.05
-0.03
0.2
-2.78
0.02
0.09
-0.33
-0.06
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.073

>  <PUBCHEM_SHAPE_VOLUME>
136.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
