83223
  -OEChem-09222616403D

 29 28  0     0  0  0  0  0  0999 V2000
    2.2772    0.5725   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.5608    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -1.5192   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -1.5257    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.0973   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    0.0935    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.4944    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.1608   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -0.2537    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.1494    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -0.2252   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.2993   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.3056    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.7958   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -0.8125    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.1036    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.1368   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    0.8256   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.4066   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    2.0897    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -0.5119    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.1066    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.5882    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    0.8194    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    1.3719    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    2.0898   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.4762   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.0726   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6298   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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>
83223

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
12 0.66
13 0.66
2 -0.43
3 -0.57
4 -0.57
5 0.28
6 0.28
7 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 7 anion
3 5 8 9 hydrophobe
3 6 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001451700000001

> <PUBCHEM_MMFF94_ENERGY>
19.8494

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17060341850960699191
11062470 55 18410576188475000705
11401426 45 18202559575268893233
11543360 7 15697994167129211432
124424 183 17240195538736031965
13380535 76 18410857663446949798
13675066 3 15719109154042883616
14123238 8 17675927611920449345
14252887 29 13839981101980365600
14897335 6 18412263930228778366
14993402 34 15698000734123813436
15242439 84 15913612756701685600
17834076 25 18342741814315040032
18186145 218 17822294565260503910
19026448 4 15719387317599783080
19422 9 10881693390180816927
200 152 12103848942817705093
20281407 28 9727633899491928503
20645477 56 16732979864244601644
20645477 70 17530956952533253570
20871999 31 16988832883545434661
21119208 17 15841554071800080293
23402539 116 18342451534797914517
23402655 69 17988646255264433685
23557571 272 16988852674327791185
23559900 14 16487254357434471014
42 15 15430036534925823729
449060 50 16515688870553090468
449060 62 18341898463437929474
4990 188 16486980591860759844

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
9.62
1.17
0.99
0.01
0.17
0.01
-3.37
-0.01
0.02
0
-0.02
0.02
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.139

> <PUBCHEM_SHAPE_VOLUME>
150.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$