8185
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.0588    0.8971   -0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -1.8879    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -1.5068   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.7040    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.9253   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.4783    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -0.4927   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.1001    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.0196   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    1.3016   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.2036    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    1.5165    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -2.3548    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -2.6537    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -0.7955   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.4045   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -0.3429    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -1.0792    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -1.6692    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.0545    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    1.2439    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.9408    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -1.3443   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.2820   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -0.3518    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -0.6622   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.7880   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.3218   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461    2.0735    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    1.7448   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    1.8836   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    0.5164   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    2.4047    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    0.8963    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8185

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
11 -0.29
12 -0.3
31 0.15
32 0.4
33 0.15
34 0.15
9 0.14

>  <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>
00001FF900000046

>  <PUBCHEM_MMFF94_ENERGY>
4.554

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17131833149054731253
12006461 19 10159396722852381861
122479 349 18260553354619770342
12892183 10 12902132902050271541
14123255 352 18129663149013261528
14251710 61 8718556008131900248
14251764 30 11599720722679055757
15061688 2 18408318891113706675
15276787 5 14345801551802458975
17834072 32 18267591393412212392
17846911 113 17967253083197602581
18186145 218 18269855154139455186
19782 4 18335137596192263076
20388580 30 13830117404436429219
20671657 53 13542463133543988466
20724930 31 10663815265521679734
20767249 442 18334297569635572896
20871999 31 17203316858569448607
212916 134 17748821929774764569
22096605 113 17704079490663950134
23382010 3 17632573851152215371
23557571 272 17969809460970576323
23590187 135 10879996818249066372
328317 168 18343579667934724652
351380 180 18411697664956029016
4028521 119 18343306967639438268
43658 37 18342454841769550063
548570 60 18407759235384760476
59027123 10 16486152603723042176

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.3
1.78
1.31
1.42
0.21
0.13
-6.68
-1.85
-0.21
0.16
-0.01
0.06
1.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.892

>  <PUBCHEM_SHAPE_VOLUME>
155.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
