8163
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
    3.6345    0.2656    1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -1.4348    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -1.8671    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.4427   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.6982   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -0.0004    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.1815   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.9937   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -0.0323   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    1.4088    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.7659    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    2.2230   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -2.3331    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.9939    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -2.5706    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -2.4152   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -0.8959   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    0.4557   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1811    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    0.0272   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    0.4587    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.8795    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -1.7132   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -1.8991   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    1.8851   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.5456   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -0.4176   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.6488   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    0.5430    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    1.8886    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    2.1201   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    2.3159   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    2.6863    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.7337   -0.4166 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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8163

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
12 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001FE300000009

>  <PUBCHEM_MMFF94_ENERGY>
1.3557

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16415473857364161127
122479 349 18335985362607152683
13955234 65 18119251666998524923
14123255 352 18408602595305291301
14123255 52 18410011018509011503
1420 369 8646765595451235285
14252887 29 8790595988250660238
14366163 111 16988840549761299643
15239191 94 8358264739032681394
15477762 27 10087921878635798338
177051 138 9223226343243433199
17834072 32 18337955700318655085
17959699 21 18129946672383274401
18186145 218 18129959917503310694
18915474 69 11743843585813353056
193927 3 10663813109717142149
19782 4 18335416868167210079
20281475 54 9655586222396655191
20388580 30 11023818492143658187
20432913 95 7853568015742490813
20605781 2 18410013226327748009
20621476 91 17024053587010699873
20645477 56 18334301959292934375
20645477 70 17417828222357413134
20671657 53 13182737018096546739
20724930 31 8718828682699496414
20767249 142 9655567514030732317
20767249 442 18407761434465771822
20871998 22 9295283928596805711
20871999 31 17274527820211792919
212847 35 18261115145227427430
21354914 76 8430598310457649493
22926399 37 18202567250881795177
22959321 54 18342462517002858129
23016692 55 9223229693433741627
23402655 69 17846781805876049365
23403322 49 10087649191045896881
23500284 214 18261115192350891243
23557571 272 18270697470578606143
23590187 173 18272086089049489280
328317 168 18412258450335389655
4259306 186 10231758872889491297
548570 60 18341891896227303073
556388 4 10447665568662745412
59345606 38 18410575098012211109
94968 8 9583519819744455836

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
11.02
1.99
0.93
9.13
0.34
-0.04
8.23
-0.11
-0.61
-0.06
-0.59
-0.05
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.972

>  <PUBCHEM_SHAPE_VOLUME>
155.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
