74791
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.9346   -1.9745   -1.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    1.5573    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.3172   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.6140   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.3974   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.1094   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.5126    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -0.9706    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.3641    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -1.7170    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -1.2629   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.0341    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.2959    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    2.9335   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.0067    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.1363   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    1.1841   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.7871   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    2.0273   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.6223   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.7408   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.1476    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -0.1508    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -0.3624    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -1.6921    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.2757    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -0.9544    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -1.0199    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -2.3269    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -2.3820   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74791

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
11 0.36
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001242700000071

>  <PUBCHEM_MMFF94_ENERGY>
0.7535

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14835023822254619473
11321824 6 18267574707126157183
15375462 189 18338251451877154696
17834072 14 18265871675072742264
20621476 51 18195226850719993378
20621476 91 18195781099538555018
20653085 51 7853588919232645801
20724930 33 18410853222692839240
20828058 19 18410288133851031277
232386 152 18336555927853860742
23532345 88 18114184189092341188
58143232 49 18411414025252595150
58999712 64 18201152238813276743
6338986 31 18409724079874723989
85463 6 18271793614783151726
9882013 296 18059848519703258696

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
6.43
2.37
1.11
2.57
0.31
-0.05
-5.22
0.63
-0.38
-0.21
-0.21
-0.24
-1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.776

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
