5363203
-OEChem-09042104293D
27 26 0 0 0 0 0 0 0999 V2000
2.5237 0.3903 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1032 -1.2612 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -0.2528 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1626 0.7195 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6831 0.4485 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8471 0.0284 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 -0.5515 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 0.1041 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -0.5852 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -0.0875 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 1.0474 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 -0.8275 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -0.9776 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 1.4200 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 1.3218 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6387 1.0197 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8799 1.1617 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7446 -0.5535 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7736 -0.0310 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6731 -1.2599 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9160 -1.1186 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 0.6872 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6645 -1.2826 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 -1.1462 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 1.7375 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 1.5634 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 0.6557 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 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 12 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5363203
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
308
36
351
165
185
202
362
123
103
174
13
319
176
42
344
11
160
329
342
143
320
2
222
286
139
53
235
19
125
119
274
164
34
162
111
24
346
384
15
334
244
59
338
28
388
318
39
159
386
292
26
307
389
80
387
51
361
226
294
201
333
314
144
326
50
40
177
304
206
61
179
345
324
376
181
88
231
78
303
253
170
323
16
65
195
322
178
18
37
391
309
379
149
92
316
137
293
14
86
67
120
148
83
171
291
220
288
107
8
306
117
152
248
312
124
390
311
146
368
370
158
99
68
17
327
30
350
278
337
383
153
29
5
328
85
112
97
347
385
216
133
382
232
38
354
310
141
190
348
355
156
270
27
96
305
234
276
356
166
163
9
66
266
366
212
363
114
233
343
280
6
250
183
93
377
102
332
187
147
72
157
87
313
359
357
227
115
237
217
281
199
352
299
214
341
70
340
240
196
169
150
264
375
122
175
12
32
283
238
131
336
116
331
45
130
35
118
219
262
315
22
285
10
204
49
62
393
194
173
224
105
132
258
47
371
330
180
277
325
228
229
167
246
44
380
257
43
64
198
378
287
263
91
127
121
33
242
381
372
90
256
205
251
272
208
275
373
249
210
247
79
321
209
296
360
63
259
25
349
221
54
353
374
239
290
3
215
73
21
261
265
267
154
223
136
151
168
55
335
188
129
77
364
23
76
186
82
339
113
109
41
200
142
211
295
138
81
254
110
273
289
207
106
365
203
225
317
58
184
94
135
48
46
302
297
282
369
218
172
161
298
84
241
155
128
367
300
89
56
52
284
252
358
243
236
57
245
60
100
126
101
182
301
271
134
20
4
192
392
260
31
74
268
95
98
7
189
193
108
279
145
104
75
140
230
197
191
69
71
255
269
213
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.06
18 0.15
2 -0.57
22 0.15
4 0.14
6 -0.29
8 -0.29
9 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
0051D60300000001
> <PUBCHEM_MMFF94_ENERGY>
2.0424
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18040155115008145201
11287383 113 18408605894056186209
11401426 45 17240482524588241481
114248 4 18409166623659208473
12815109 37 17749106699302672797
14123238 8 18202002135863890821
1420 363 18335146401503064939
14251718 22 18409447016320017307
17834072 33 18201435908792380941
17834076 25 18410575097547987309
200 152 18342174466874198913
20645477 70 18337954489649665038
20719005 15 18412545405574370831
20767249 13 17603584132032374595
20767249 213 18412262878541994072
22485316 2 18260829306189540523
23218964 4 7997977868676468289
23402539 116 18040992939132673797
366044 4 17458063776765524235
42788 4 18410856559919435885
59345606 91 18343582949595713393
> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.88
0.96
0.65
5.14
0.04
0
0.23
-0.29
-0.64
0.02
0.08
-0.01
-0.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
391.927
> <PUBCHEM_SHAPE_VOLUME>
136.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$