77289
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.9379   -0.5610   -0.5797 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508    0.6118    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.0795    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.7079   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -0.0345    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    1.1807   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -0.5756   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.0523    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.6567   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -1.8045    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.2462   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.2360    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.9033    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    1.4830    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    2.5439   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    2.0995    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.8454    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.3631    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.8350   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.0111   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.0123   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.2385   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -0.8049    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    0.4051    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -2.5019    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.2667    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -2.0301   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -2.5593    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -2.2999    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -1.3347    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  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 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
  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>
77289

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
350
34
239
380
189
390
414
397
7
187
203
409
42
323
246
103
125
165
256
224
364
346
100
13
349
3
225
92
20
352
240
232
38
337
167
62
326
33
87
341
356
2
354
372
68
336
252
6
403
36
371
58
80
206
160
140
26
151
211
226
32
302
231
314
44
178
141
415
343
71
30
91
191
285
266
399
115
35
175
118
155
25
264
324
17
47
280
229
404
180
19
363
123
133
112
11
392
156
154
353
209
57
76
158
41
228
413
53
101
121
357
173
218
411
95
4
321
389
8
27
297
157
227
24
196
215
251
105
126
370
79
401
63
384
22
416
39
94
130
361
307
16
200
45
116
334
170
162
327
377
309
258
120
128
379
212
88
18
54
294
21
214
241
398
85
412
344
174
268
201
75
293
311
9
207
77
315
296
10
146
188
335
262
330
345
366
98
355
93
69
169
66
138
67
329
183
395
82
313
134
60
84
300
46
305
358
129
393
195
78
339
119
265
29
59
396
340
50
208
271
109
269
48
376
15
386
176
243
245
142
394
97
111
332
150
291
328
172
382
338
122
99
28
312
198
168
14
223
136
292
365
12
306
368
148
65
381
190
318
184
182
108
192
295
219
161
55
83
253
52
104
202
388
301
247
261
197
257
124
5
317
96
64
278
319
276
374
70
310
177
186
402
86
81
152
164
73
308
387
221
23
194
159
204
213
284
385
37
322
181
210
166
325
205
263
289
408
248
283
113
250
132
254
220
137
316
333
275
298
135
216
237
400
106
375
217
233
287
383
40
31
72
147
359
267
348
49
144
61
89
255
331
102
127
405
153
193
43
290
199
342
360
114
222
299
117
391
131
143
238
320
171
347
110
406
56
149
369
362
259
51
242
272
185
107
90
273
179
367
274
260
407
270
288
378
304
234
163
410
373
351
139
303
74
145
282
235
244
286
279
281
249
277
230
236

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
10 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 9 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>
00012DE900000022

>  <PUBCHEM_MMFF94_ENERGY>
4.5282

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 14923943483392030123
12006461 19 18340769333720942123
12032990 46 18410574002600404133
122479 349 9871743602688890404
14123255 352 9439399116619797150
14123255 52 9583527503398782697
14251710 61 18410576201565799827
14252887 29 18342171219504520088
177051 138 18411979173896780716
17834074 16 18413105060950616839
18342897 55 13045941300332716113
18915474 69 18113907073639213598
19107657 162 18410568504910377043
20112054 13 10807935963908759563
20281407 28 18260826007992293313
20281475 54 18410299137694569021
20432913 95 17846494850637340831
20645477 70 18267006427423984583
20671657 53 17603577556274362613
20724930 31 18342737412543156938
20767249 442 9583520914628754892
20767249 462 8790876393912311022
20871998 22 18411697724811550393
20871999 31 17967816015770649236
21499 59 10953733413597422313
22485316 2 18343295985539970221
22959321 54 7853583421484421287
23402655 69 12829202274051942411
23403322 49 18408040689155588423
23500284 214 9583516542515643077
23590187 135 18408879621144295842
328317 168 8430314615294115723
5352402 22 17632587032338294798
548570 60 8430315727400722463
59345606 38 9367349219521739035
7062679 13 18410293567101497678
94968 8 18409167723091838458

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.64
9.37
1.86
0.91
0.59
0.24
0.02
7.21
-0.34
0.27
0.02
0
0.06
1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.959

>  <PUBCHEM_SHAPE_VOLUME>
141.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
