8186
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.3854    2.4757    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -0.9743    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -0.9650    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -1.8817    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.0479    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.8727   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.3876   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -0.4647   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    0.5478   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    0.1002    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    2.0027   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.4677   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -1.3164   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.0591   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.6447    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.9866    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -2.9118    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -1.6306    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    0.9788    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -0.1077    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -2.2453   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.5556   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.4239   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.2990   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.2119   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -0.5194   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    0.2816   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.4151    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.2135    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -0.5400    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    2.3813    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.6247   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    2.1451   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    1.5177   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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  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
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8186

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
12 0.45
34 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 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>
00001FFA0000009E

>  <PUBCHEM_MMFF94_ENERGY>
3.4672

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334574633417295367
11137873 295 14045747049101839447
11159736 12 10663824053061989492
11769659 78 10159699101107958850
122479 349 18334861601651909523
13618510 140 18269550534106323377
14123255 52 18335702702351233269
14123260 362 18410294726446540977
17041 50 17346593110239998570
1741750 31 18261107525924140258
177051 138 10231763296795281934
17834072 32 18338235960204833813
18186145 218 17749103426907085734
19107657 9 18409159983270614187
201361 129 18187078417253639042
20621476 13 16893696252103712629
20645477 70 14620790544086713798
20671657 53 14908184157440467386
20711983 171 18413103966023937974
22182937 141 18041849535393500042
22485316 2 9871751290807184626
22926399 65 18272087188677044808
23402655 69 18410860979973709020
23500284 214 17531530992091901530
23590187 138 18335423465021036661
23590187 71 18411981403185715720
24859131 72 7925920269948213841
3086196 2 11169912775564219239
57483677 103 18335420158080588309
58143232 49 9583513218010437258
5902787 121 10953745473470158415
59345606 119 8502652610340031512
8199 26 18409167709853619032
9882013 296 11602828999237774222

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.9
2.32
1.06
4.27
0.99
0.06
5.94
-1.43
-1.61
0.05
0.12
-0.17
-1.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.83

>  <PUBCHEM_SHAPE_VOLUME>
154.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
