9881148
-OEChem-09042105293D
27 26 0 1 0 0 0 0 0999 V2000
-2.5207 -0.0982 0.7393 S 0 0 1 0 0 0 0 0 0 0 0 0
1.3866 1.0063 -0.9997 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 1.0247 -0.8546 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 -1.3701 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 1.2613 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 0.0360 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 1.4438 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 -0.9870 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 1.3505 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 -0.6899 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 -0.7061 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 -0.9065 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -1.3649 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 2.1753 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 1.0642 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -0.1239 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1501 1.0517 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 1.6775 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 -2.0347 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 1.5039 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -0.9898 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 -1.3416 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8462 -1.4794 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 0.3366 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 -0.6926 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 -1.5025 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -1.6087 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9881148
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
109
360
17
324
342
203
371
108
61
121
384
226
88
110
80
124
145
22
240
42
273
138
178
202
349
355
363
222
126
105
241
389
368
164
102
333
53
186
358
309
2
185
129
75
249
362
100
119
313
40
78
210
111
378
317
181
59
216
329
70
27
46
19
319
152
57
150
165
242
69
155
397
233
377
237
248
351
370
344
7
163
90
278
67
50
142
284
295
151
177
9
89
174
92
115
161
250
33
353
334
276
137
332
287
263
231
352
23
101
379
167
382
166
49
395
79
5
337
279
391
218
179
58
16
120
383
160
37
277
136
336
347
72
207
24
258
39
14
176
172
104
385
314
68
315
268
128
387
73
158
139
307
265
82
281
36
20
366
238
107
235
134
211
170
270
146
398
257
25
26
308
393
190
294
330
292
260
74
367
269
10
259
394
264
402
195
141
117
11
373
41
289
374
13
359
55
123
244
341
29
245
328
282
298
65
169
327
192
114
339
213
209
401
204
348
311
396
293
236
183
380
54
354
224
340
256
392
149
232
198
388
83
291
76
356
63
35
194
159
246
44
217
212
272
312
48
208
274
262
296
32
205
261
18
365
122
221
310
197
220
182
62
15
297
206
304
132
144
188
335
229
96
372
285
60
320
189
381
219
399
143
127
95
325
47
253
350
91
200
94
130
140
280
71
286
21
301
153
85
125
98
193
184
86
254
34
266
376
288
64
247
112
6
131
302
162
223
275
180
255
322
196
323
156
343
191
173
106
133
227
135
171
113
52
66
103
81
148
118
326
316
251
84
283
77
318
305
290
234
116
375
228
267
201
168
38
225
87
157
345
175
97
364
30
400
56
187
28
230
386
331
31
303
321
12
45
390
154
299
51
3
93
346
4
271
369
243
306
215
252
357
361
239
214
199
8
99
147
300
338
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.11
10 -0.3
11 0.37
12 -0.29
13 -0.3
18 0.15
19 0.15
2 -0.1
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.23
4 -0.5
5 0.33
6 0.33
7 -0.29
8 -0.29
9 -0.05
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 13 hydrophobe
1 4 acceptor
5 2 3 9 11 12 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0096C63C00000001
> <PUBCHEM_MMFF94_ENERGY>
0.7728
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298
> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10809343338729022236
10354089 29 11167940264704675590
10447042 23 18413387653167080740
10670039 82 13334724700969116022
10730089 47 18335420231506878595
10753850 27 18335417958904332506
12555020 224 18186801391857817531
12596602 18 12895357689946328119
12815109 37 17847063289606179535
13533116 47 18410855482167611176
13897977 58 9511456719300023929
1420 369 18131077004432382054
14251752 14 18335419033210853837
14341114 328 11600006535297700974
15183329 4 17385718058867022621
17834072 32 10809635830481463486
17834072 8 16443346476980466132
19784866 240 18409172099294274004
20374829 77 18343020004137550581
20526848 3 9367338254581307310
20621476 78 18187359875314334898
20621476 91 17346300618793707062
20645477 70 18334016099180644132
20671657 53 18411987991581288173
21652331 79 10375876259898827866
22079108 93 13183017423810646780
23253445 4 14333411150931898945
23402539 116 18409449146386965197
23559900 14 18263924504515665544
3004659 81 18333733520386788766
559249 180 18337389336155942025
56616090 163 12251904776315189536
59682541 52 16515950515244185723
76465 3 18411419488609303140
> <PUBCHEM_SHAPE_MULTIPOLES>
273.21
14.2
1.68
1.08
0.15
0.11
-0.03
-9.24
1.51
-0.9
-0.21
-0.34
0.19
-0.83
> <PUBCHEM_SHAPE_SELFOVERLAP>
469.638
> <PUBCHEM_SHAPE_VOLUME>
182.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$