8169
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.5600   -0.1991   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    2.0444    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.3253    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -1.5239    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -0.4144    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.6739   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.8170    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.4239   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.7107   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.9885    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.2812    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.6181    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -1.4116    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -2.4402    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.3105    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.5242   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -2.5184   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -1.9349   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.7183   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.9306    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.6052   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497    0.4392   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.1684   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.5977   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    0.6336   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.8847    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8169

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
26 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001FE9000000AB

>  <PUBCHEM_MMFF94_ENERGY>
8.9813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18113341937842837652
10857977 72 13767930087310127963
12932764 1 17774717666666976826
13618510 140 18266456512164082573
14123260 362 17896335773386959828
15775835 57 18410577240779275361
18342897 96 18411976932129626149
19837323 101 18411419548311583930
20211469 26 10881397668581223352
20653085 51 18341339911415039778
20711983 171 18271805687830465949
20828058 19 9007051353336870809
20828058 34 18335697277928792764
22802520 49 18058729259478193472
305870 269 18188486857178123258
3086196 2 10881398750849717455
42627469 27 18040992951859293930
58143232 49 9583226241476272824
9882013 296 9439113192800552518

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.45
1.73
1.03
4.63
0.18
-0.02
2.87
-1.05
-1.05
0.08
0
-0.21
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.193

>  <PUBCHEM_SHAPE_VOLUME>
124.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
