15077
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.5580   -1.6445   -0.8705 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.7274   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.1489    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.6699   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    0.6567   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -0.5567   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.1209    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -0.2864    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -0.2932    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -1.5430    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    2.5677   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    2.1350    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.3515    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.9446    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.1347   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    0.3567   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -0.1427   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.4751   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.0968   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -1.2511   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.7267    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.8987    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    0.3904    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.2218   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    0.5602   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -0.6296    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -2.2384    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -1.2898    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -2.0555    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.9267   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15077

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
30 0.18
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00003AE50000009D

>  <PUBCHEM_MMFF94_ENERGY>
2.055

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9151176450044859175
10857977 72 16773526511719258281
11769659 78 18409446990080819025
12346645 44 9511461121567597347
12932764 1 18270137823687091593
13549 16 13190337937942331538
17041 50 15285358444162325103
177051 138 18337393742998272050
17834072 14 18338783576808042525
18186145 218 14923951149534250053
19107657 9 8646774391254165671
20233049 118 12180116614239176566
20645477 70 17458633332093699506
20653085 51 8718242664413301412
20671657 53 17168147802017261646
20711983 171 11025795396722518698
20711985 327 18343869909066443000
20742870 56 16370440051397124632
20828058 19 18187647955718092424
21501925 9 17846216695854810381
22485316 2 18410854365048768385
22959321 60 15051734170558664235
232386 152 18131073774453432199
23380061 330 17917712417886567711
23532345 11 17274554126342940603
23532345 88 18188770677191199205
3086196 2 18266734684753833640
58999712 64 18131348630922566751
59345606 31 18411414033710797371
9882013 296 12751233735994935085

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.64
7.39
1.73
1.14
1.12
0.15
-0.11
4.91
0.93
-0.2
-0.09
-0.04
0.05
-1.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.746

>  <PUBCHEM_SHAPE_VOLUME>
139.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
