551316
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -1.5104   -0.1104    0.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    1.4502    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.3733    1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    0.8823   -0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8633    0.4192   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -1.0785   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -1.2136    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.0005   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.5752    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    0.4646    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.2699   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.7464   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.8356    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    0.7385   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.8120   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -1.5637   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -1.5173   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -1.1377    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -2.1543    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    1.7377   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.0435   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    1.6276    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.2676    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.0585   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.1260   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -2.3369   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -2.0949    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.9569   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
551316

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
281
247
167
356
217
180
130
266
172
2
354
174
150
355
233
254
221
124
181
55
304
303
125
127
53
311
287
260
243
347
66
135
171
109
139
353
309
339
42
98
54
222
265
350
232
327
131
126
330
216
210
95
340
165
344
146
313
346
239
19
48
348
134
249
129
235
46
255
184
123
236
187
61
209
115
36
297
160
75
151
250
122
94
159
293
198
337
257
334
29
258
50
192
328
51
278
22
268
68
244
161
195
141
343
21
290
318
153
349
72
201
30
128
67
59
358
52
274
34
190
306
18
325
283
7
79
326
28
202
49
33
193
352
137
302
47
351
175
267
108
271
65
99
154
220
270
179
276
331
227
310
23
212
17
100
314
104
81
240
226
335
285
45
144
111
80
321
57
106
322
132
225
312
116
84
197
41
118
204
101
234
112
211
251
76
164
245
13
238
11
4
231
119
191
140
320
39
237
176
329
25
6
213
163
317
264
275
315
31
259
248
142
286
117
324
113
279
246
83
277
292
300
121
97
332
357
60
186
229
261
58
289
252
170
273
345
263
214
37
27
269
196
341
253
305
219
82
206
182
295
136
5
338
207
44
96
199
35
74
316
89
133
86
43
107
138
308
242
56
155
105
70
69
162
333
284
90
103
14
298
177
323
203
272
205
336
10
241
9
62
296
40
307
188
71
64
178
149
114
38
228
301
280
200
143
78
158
230
173
282
102
208
93
342
156
147
8
20
3
299
291
87
185
223
120
294
145
157
288
152
194
169
73
262
63
168
256
92
91
189
32
183
16
218
26
77
319
148
110
24
224
15
215
166
12
88
85

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.66
2 -0.43
3 -0.57
4 0.28
7 0.28
8 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00086994000000F7

>  <PUBCHEM_MMFF94_ENERGY>
26.0205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 16009027250737007881
11769659 78 17846493738114113398
12162725 195 11674878917942174030
12696612 119 13038906685025367521
12897270 3 17312820480916388516
12932764 1 17603298245934736613
14144814 61 14620793820846060724
14390081 3 8286208248922726381
15775835 57 14201408191769920286
17834069 15 12103576238322449068
18186145 218 16515695441805483284
20201158 50 18411419484156021942
20279233 1 18412537721730146284
20281407 28 18131351890897508020
20523700 14 17095233735502464415
20645476 183 16153710929052817594
20645477 70 17846492612911667140
20653085 51 12251901469068642624
20711983 138 18271805679309031665
20711985 344 18118678825096831180
22485316 2 18201716241313020228
22802520 49 18261119525862142706
230 275 8214148455967063902
23402539 116 17676205763193853532
2748010 2 17243864763989169529
305870 269 10591776354354541524
3248919 1 18411415116063525080
369184 2 16271923852719659337
449060 23 18334859462916451495
528716 315 17749400272901569478
8030462 33 17385714786054574161
8050 44 8502371096598202862
81228 2 18336260124566388761

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.55
1.48
1.18
1.16
0.36
-0.12
1.84
1.28
0.23
0.18
-0.06
0.11
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.616

>  <PUBCHEM_SHAPE_VOLUME>
139.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
