8091
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.0527   -1.1343    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    0.4168   -0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.3186   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    2.0256    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -0.0015    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.1704    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.6916   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    0.8374   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -1.9876    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    0.0526   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -2.0067    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.1625   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    1.9807   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    2.2456    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    2.9864    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.6916    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    0.1840    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.2621    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    1.7340    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.0249   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -0.9066   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    1.7623   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.2424   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -2.6912    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.8019    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -2.4637   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.9121    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -2.2845   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -1.5272    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8091

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.28
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001F9B00000042

>  <PUBCHEM_MMFF94_ENERGY>
5.7809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 8862952662256766106
12932764 1 17630047302523295509
14123255 52 8862650292681190582
14251705 54 18411987966022409438
14251710 61 18336554896740359026
14251731 5 18337397139832600147
14390081 3 9223241749169746089
17834072 32 9006762190738738402
19766037 51 18338531810299563910
20201158 50 18412544280045259974
20645477 70 18269545195277228447
20671657 53 18410577254091373780
20711983 138 18272928297823982489
20767249 462 9799694774932694186
23500284 5 18271534095821300000
4416823 128 18410016571427016978
58999712 28 18409169917519401042

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.82
2.27
0.84
1.06
0.48
-0.02
4.96
0.76
0.48
-0.44
-0.1
-0.11
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.108

>  <PUBCHEM_SHAPE_VOLUME>
138

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
