87475018
 OpenBabel05082101323D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.5629    0.8646   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.3556   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -1.0365   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.1282   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.1941    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -0.1310    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    1.1125    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.2892    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -0.0867    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    0.3351    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.0426   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.3734   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -1.8428    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -2.0507   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.9840   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.5657   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.0098   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.4142    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.1980    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752    1.9440    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    1.3517   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041    1.0487    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.9406    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.7414   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.9911    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -0.6982   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    0.0583   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    1.0284    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87475018

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.3
19 0.15
2 0.06
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.14
4 0.45
5 0.06
6 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0536C34A00000002

>  <PUBCHEM_MMFF94_ENERGY>
11.1389

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334861605894057693
10354089 29 16226049990010017828
10726558 24 18342739602444182735
11401426 45 15985101916471534442
114248 4 18409449202458312452
124424 183 16486975119771718323
12670543 26 17703797972690022500
12815109 37 15769776853722841060
12916748 109 17167583769858636668
13214271 11 12973874919066299187
13237642 15 12685092592171600404
13897977 58 17821729433817026845
13964095 4 18272658926703343924
14123238 8 17967250909896528346
1420 363 11963390730526712624
14251731 8 17989490727312364982
14251752 14 18200878366508720812
14911166 2 17704353277369632730
15048467 5 18407761443414493628
15242439 84 17703790336174892626
15501527 16 18409168817886557657
17834072 33 11527939080637424906
17834072 8 17203890747387730321
17834076 25 18131353012089667942
18186145 218 18272076232236656288
187816 3 17203611484087062163
19489759 90 10807942548078007835
200 152 13902191473731618362
20621476 66 18343589525027438305
20645477 56 18408319999204687023
20645477 70 16630530652598201758
20724930 69 18409167705495185907
20767249 13 12463570677330147408
20871999 31 18269270325876206070
21119208 17 18342459261813072102
22224240 67 15213023765058060649
22485316 2 15123789591749179110
22854114 59 13840262589488303234
23218964 4 18273497853753544402
23402539 116 17988920072071726205
23402655 69 17703789176591783873
23559900 14 16486965241900910306
26918003 58 10735876175021172036
32948 21 18273216387488152680
42788 4 18411139147371719536
449060 50 15936408931311955738
474229 33 11602542035055619240
49783359 22 9223237338507468916
57005193 9 12535629366574556997
9882013 296 12901543537715618128

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
12.16
1.05
0.9
6.98
0.15
-0.03
-3.1
2.31
-0.92
0.05
0.04
-0.09
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.773

>  <PUBCHEM_SHAPE_VOLUME>
148.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
