43263
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.1674    1.0459   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.1722   -0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    0.6605    0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8000   -0.1489   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.5680   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.9140    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    0.5937   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.4663    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.0198   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -0.3304   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.5481    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.0648    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -1.0535   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    0.4581   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -1.1261   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    0.2954   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    2.5145   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.6876    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    2.5507    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7569   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.5644   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.8863    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -0.9162    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -2.3006    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.2990   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.1123   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -1.1503    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.4049    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.0775    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43263

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 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>
0000A8FF00000024

>  <PUBCHEM_MMFF94_ENERGY>
9.6022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059851766255513424
11769659 78 17895470427022132691
12932764 1 16917065538638075364
14325111 11 18342740680923682964
177051 138 18335136492786757066
18342897 69 18410011073990158403
201361 129 13254532945483201054
20201158 50 18334858342162394615
20281407 28 17988926695043067935
20645477 70 15068617159187547250
20871998 184 17917715669319170733
21061003 4 17275102842563811601
21501925 9 18409721881231322064
25610 137 18265905824526680301
2748010 2 17915754071575998047
3248919 1 18410013200062000844
57812782 119 17240758510290870774

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.53
1.47
1
2.32
0.34
0.13
-2.17
0.94
-1.17
0.36
0.2
-0.07
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.147

>  <PUBCHEM_SHAPE_VOLUME>
136.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
