61457
 OpenBabel05082101303D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -0.1980    1.7337    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -0.7393    0.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -0.3987   -1.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.8552   -0.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2053    0.6908   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.5501    0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0334    1.8658   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.8280    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    0.5797   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.5801   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -0.7246   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -0.9708    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -1.0926   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -2.2787    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -2.4788   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    2.8061   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.9240   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -0.2538   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.3131    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.9983   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    2.7170   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.0813    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    1.2791    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.3079   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    0.4905    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.7020   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    1.4298   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782   -0.6972   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -1.5666   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -1.0045    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -0.1412    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -3.1327    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -2.2987    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -2.4013    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -2.5137    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -3.1884   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -2.7527   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  6  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61457

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
13 0.66
15 0.06
2 -0.43
3 -0.57
4 0.28
6 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
5 1 4 5 6 8 rings
5 7 9 10 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F0110000003E

>  <PUBCHEM_MMFF94_ENERGY>
21.8896

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334862675435801707
10610426 29 18411697703284005380
10730089 88 15792011113214049046
10968037 57 18194126222568953634
11046707 91 18342743996516986356
11137873 295 17748837310089743377
11159736 12 18335701628941822518
11769659 78 18341057396877057813
12410352 35 18410290311510752934
12633257 1 15913035564969338522
12824470 246 18341058496483345361
12892183 10 13614247005042072751
13955234 65 17763469817607977257
14123255 52 9439403536304480174
14178342 30 17843979048005727806
1420 369 18412830183339208406
14251764 30 17679316410570401995
14251764 38 8428014428891557998
14848178 5 18411128139344744326
15163728 17 11891599171021370171
15342168 16 10375877367842004931
15342816 4 18338811095074900292
15375462 189 17559120002027592733
15880784 105 18341331094612118010
1798214 20 18333730238720843590
18186145 218 14923947868205733284
19107657 9 9727628380738501948
200 152 18113902632922448188
20621476 51 17900244318143812074
20645477 70 17167876261637432200
20671657 53 18334577979207524693
21069387 34 17894918412440211694
21475661 188 11454242050053708619
23253445 4 15338836490809039331
23403322 49 18333730212724199511
23532345 11 17416985948946997792
23590187 138 10591751087441701538
251288 83 18130785685844270384
27216 239 11599711892014564207
3086196 2 17846502495552637840
33382 64 18118133695574631427
57483677 103 8862942762399489723
76465 3 18407757032440739622
8199 26 9655574106636746142
85463 6 18201430359737008086
88748 71 18261397809778931363
9882013 296 15769772481193004072

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
9.29
2.42
1.37
5.36
0.82
-0.32
9.02
0.84
-0.03
-0.19
-0.06
-0.25
-1.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.971

>  <PUBCHEM_SHAPE_VOLUME>
177.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
