8187
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6567    0.6180   -1.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -1.3109    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.1103    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.9998   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -1.3536    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.2281   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.0242    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.1249   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.7144    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.9992    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    1.0388   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    1.5317    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -0.4848    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.8977    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -2.3285    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -3.0763    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -1.9316   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.3923   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.2273   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.9792    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.8408   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -0.0583   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    0.6311    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.1875    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    1.6380   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    1.7546   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    1.6568    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876    0.1124    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.4409    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.6997   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    1.4052    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    2.1286    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8187

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.45
12 -0.3
29 0.15
30 0.06
31 0.15
32 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
2

>  <PUBCHEM_CONFORMER_ID>
00001FFB00000147

>  <PUBCHEM_MMFF94_ENERGY>
20.4766

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16821363273077840642
10149128 111 18333725823404519612
12202030 40 13829264200529950845
12400796 359 14131065895742415040
13618510 140 18187360995799476860
13764800 53 18335708285887833187
15775835 57 18341322297759595929
17357990 137 17842837716091720691
17834069 17 18188218593636716819
18981168 100 18041856033658199102
19107657 9 18334012783028288436
19837323 101 18271806868909737546
20653085 51 17632300085599284771
20671657 1 18336537223308599586
20828058 34 18341607139811084776
20828058 43 15791738524503197830
22802520 49 16415474969491567809
22959321 28 15936699267138325702
23557571 272 16772080726906273099
23590187 214 10737582669113646262
430814 3 18339091388592654283
5262128 65 17345747624284678272
57483677 78 18272931647930199648
58245506 1 13398618438292302507
58999712 78 17909827635378162561
9882013 296 16660657283667447337

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.28
1.93
1.61
2.59
0.5
0.25
-2.68
1.74
-0.39
-0.53
-0.14
-0.23
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.583

>  <PUBCHEM_SHAPE_VOLUME>
151.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
