8184
 OpenBabel05082101303D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.6912    1.8284   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.9576   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -1.6150    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -0.7369   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -1.0430    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    0.2959   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -0.6480    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -0.2256    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -0.0056    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    0.8592    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701    1.2876   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    1.9607    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -2.4782   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -2.6709   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.9278    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -2.5363    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.0855   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -0.2570   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -1.7683   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.1610   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.7653    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    1.0911   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.0428    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -1.5413    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -0.6996   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.9992    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    0.2008    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.7058   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    1.2887    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    0.4042    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    2.0270    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.1417   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    2.6315    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    2.5719   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    1.5506   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    1.1770   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8184

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
11 0.28
36 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00001FF8000000D5

>  <PUBCHEM_MMFF94_ENERGY>
3.2496

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 12895356616188510618
12006461 19 8430310238558793823
122479 349 18338516447364972418
12596602 18 16805602637292816344
12892183 10 17822292452463661954
14123255 352 18410291427880249460
14123255 52 18411980269176835674
14178000 22 18340764931132121926
14251710 61 9367343738905917009
14251732 17 18335415729990340240
14251764 30 12031498964966528317
14251764 38 18269273469734517392
14252887 29 14346065439468432496
14957384 54 18338790238803641264
15061688 2 18412260636025519231
17041 49 16370735837115175567
17834072 32 18341051916688971512
18186145 218 18059312992620487638
193927 3 11386354920994456864
19782 4 18410571773475454269
20112054 13 18334011718008163894
20281475 54 9295292754622489902
20388580 30 10735867400329523490
20432913 95 13912598389996030048
20621476 21 12613296622405129360
20767249 462 18343024419168842968
20871998 22 8502367806732511726
20871999 31 12319742453441897307
21499 59 17775288269861827015
21713013 43 12031792443922604529
231179 274 18272092720979978898
23382010 3 14907895007278116358
328317 168 18343577443542507589
5352402 22 12973601110352816344
548570 60 18343299271095123216
7062679 13 9943805581983996829
81539 233 18202568367267622782
94968 8 9655569708394750916

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.54
2.08
1.1
0.77
0.22
0.06
7.92
-1.06
0.08
0.29
-0.07
-0.12
1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.397

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
