11041412
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.1564    0.2464    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.7916   -1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    2.0980    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.9133    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    1.6729    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    1.3619    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.6848   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -0.5681   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.1382    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    0.0732   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.1473    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -2.5800    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -2.4085   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    2.6422   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.8008    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.2111   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    0.3451    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    2.5631   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.3005    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.9952    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    1.9826   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    1.0161   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -1.2031   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -1.1097    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -0.5510    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -0.9678   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.2552    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -2.6579   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -3.2176   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -2.9764    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -2.6056   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.2716   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -2.3110   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11041412

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.06
2 -0.57
22 0.15
23 0.15
5 0.14
6 0.28
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00A87A8400000034

>  <PUBCHEM_MMFF94_ENERGY>
6.7454

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18261398814769045497
122479 349 8862679988074350245
14123260 362 11746937590053718971
14251710 61 18202014247376247183
14415576 193 8069759476421300248
14576447 43 18410299146442570894
15239191 94 18341336681673375731
17834074 16 18267588103260976639
18186145 218 14201404888713203268
20281475 54 18411425002862040665
20291156 8 18412266112346269906
20621476 51 17831565493093985474
20645477 70 18343308092968394796
20671657 53 18410858741589073920
20767249 462 8574438603414998211
21354914 74 18411420609569159824
21503847 285 10159711196073247132
22485316 2 18411419526799811125
23532345 88 18259987106358371372
4283 87 18410566323046658194
556388 4 18267864063283849623
88748 71 18334019362850147067
9882013 296 11815598792557707677

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.02
2.71
0.95
2.32
1.23
-0.13
6.13
-0.71
-1.24
0.27
-0.14
-0.05
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.967

>  <PUBCHEM_SHAPE_VOLUME>
161.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
