31210
  -OEChem-10261506133D

 30 30  0     0  0  0  0  0  0999 V2000
    1.6444   -0.0177    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    0.0818   -1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -0.0393    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502    0.0061   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.0126   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.0152    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494   -0.0024    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -0.0116    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.0230   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    1.1976    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.2175    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.2011   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.2139   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.0045   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.9493    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    0.7986    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    0.9095   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -0.8543   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.9354   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.8487   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.8520    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -0.9155    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.8657    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6322   -0.9081    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    0.0290   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    2.1420    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.1645    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    2.1427   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -2.1526   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -0.0018   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31210

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
254
86
334
261
336
324
133
307
123
349
143
289
298
15
165
158
359
140
206
55
213
300
118
208
252
269
227
244
142
136
326
333
34
189
348
84
195
124
177
16
54
255
242
187
306
217
287
250
200
229
354
282
135
357
164
147
275
248
328
111
36
179
232
201
116
292
90
237
56
131
304
74
251
309
284
338
249
320
129
52
75
241
13
268
329
291
24
256
204
161
360
127
273
301
315
120
26
96
167
311
253
100
119
296
89
160
107
130
316
352
341
323
305
5
7
286
102
355
271
154
88
162
297
181
49
159
151
233
247
175
264
356
280
105
166
246
79
327
330
156
214
85
157
152
3
122
193
87
98
23
58
18
270
236
6
267
139
60
238
19
110
203
91
299
294
11
197
211
80
288
2
171
150
302
22
277
35
313
230
12
220
178
180
81
266
148
285
70
272
30
198
183
21
346
95
196
71
340
10
20
149
125
42
293
108
351
27
132
176
243
169
9
281
278
17
65
231
235
101
153
215
50
40
109
155
39
45
192
14
99
245
46
44
308
121
141
38
184
53
146
207
145
188
222
68
331
48
112
134
339
335
41
182
170
25
31
262
343
106
186
64
57
358
61
279
163
321
137
260
228
62
63
303
310
126
312
43
258
319
318
218
345
4
191
94
317
138
219
332
8
342
283
257
216
66
194
353
72
173
226
51
73
144
209
259
295
67
104
33
128
174
314
347
240
172
168
76
115
224
276
265
225
78
344
37
337
97
210
223
190
350
114
113
77
32
59
92
290
117
93
83
202
103
274
263
69
28
82
205
212
234
325
185
322
29
221
199
239
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
5 0.28
6 0.2
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000079EA00000001

> <PUBCHEM_MMFF94_ENERGY>
19.3596

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411143549576126163
11287383 113 17988923401298939656
11315181 36 18334860536742704080
11401426 45 17458062672789915662
12091667 2 18260833700362863202
12815109 37 16805322197888000574
13288520 33 18412545435903002959
14123238 8 13686299076184424868
1420 363 16487260980353045838
14251718 22 18343020008427223554
15242439 84 18202562878151407128
17834072 33 18336549404041248164
17834076 25 17022903454117397066
19489759 90 18412262826627593432
200 152 18411135844193741786
20279233 1 17846225452976719990
20300324 65 18408886243804414169
20645477 56 18339645542980957289
20645477 70 17274268232314576230
22485316 2 18409449168083016194
23402539 116 18333729117486303701
23557571 272 18131075896136075801
23559900 14 18342449383008724016
300161 21 18040991835062366930
42788 4 18409167714718064664
542803 24 17603871104778259716

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
13.2
1.04
0.88
19.09
0.01
0.03
0.05
1.06
-1.45
-0.01
0.04
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.635

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
